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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global _journal_date_recd_electronic 2019-10-21 _journal_date_accepted 2019-12-21 _journal_coeditor_code DQ5045SUP1 _journal_paper_category FA _journal_name_full 'Acta Crystallographica Section B' _journal_year 2020 _journal_volume 76 _journal_issue 1 _journal_page_first 93 _journal_page_last 107 _journal_paper_doi https://doi.org/10.1107/S2052520619017128 _journal_techeditor_code B191712 _iucr_compatibility_tag ACTA95 _publ_section_title ;The incommensurately modulated structures of low-temperature labradorite feldspars: a single-crystal X-ray and neutron diffraction study ; _publ_contact_author_name 'Xu, Huifang' _publ_contact_author_address ;Department of Geoscience University of Wisconsin-Madison 1215 W. Dayton Street Madison WI 53706 USA ; _publ_contact_author_email hfxu@geology.wisc.edu loop_ _publ_author_name _publ_author_address 'Jin, Shiyun' ;Department of Geoscience University of Wisconsin-Madison 1215 W. Dayton Street Madison WI 53706 USA ; 'Xu, Huifang' ;Department of Geoscience University of Wisconsin-Madison 1215 W. Dayton Street Madison WI 53706 USA ; 'Wang, Xiaoping' ;Neutron Scattering Division Oak Ridge National Laboratory P.O. Box 2008 MS-6475 Oak Ridge TN 37831 USA ; 'Jacobs, Ryan' ;Department of Materials Science and Engineering University of Wisconsin-Madison 1509 University Ave Madison WI 53706 USA ; 'Morgan, Dane' ;Department of Materials Science and Engineering University of Wisconsin-Madison 1509 University Ave Madison WI 53706 USA ; data_7147A _chemical_name_mineral Labradorite _chemical_formula_analytical 'An52.5 Ab45 Or2.5' _chemical_formula_sum 'Ca0.525 Na0.475 Al1.525 Si2.475 O8' _chemical_formula_weight 270.6 _chemical_compound_source 'Labrador, Canada' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1640(3) _cell_length_b 12.8534(2) _cell_length_c 14.2098(4) _cell_angle_alpha 93.6187(11) _cell_angle_beta 116.2531(15) _cell_angle_gamma 89.781(3) _cell_volume 1334.15(7) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.067470 0.047770 -0.228960 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 1074 _exptl_absorpt_coefficient_mu 1.265 _exptl_crystal_description block _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 55048 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 30.57 _diffrn_reflns_theta_full 30.57 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0674 _diffrn_reflns_av_unetI/netI 0.0093 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_radiation_probe x-ray _reflns_number_total 13929 _reflns_number_gt 8414 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0305 _refine_ls_wR_factor_gt 0.0863 _refine_ls_R_factor_all 0.0500 _refine_ls_wR_factor_ref 0.0952 _refine_ls_goodness_of_fit_ref 1.34 _refine_ls_goodness_of_fit_gt 1.59 _refine_ls_number_reflns 13929 _refine_ls_number_parameters 848 _refine_ls_number_constraints 327 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_shift/su_max 0.0369 _refine_ls_shift/su_mean 0.0036 _refine_diff_density_max 0.91 _refine_diff_density_min -0.72 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1na Na 0.26669(8) -0.01239(10) 0.08001(9) Uani 0.0209(2) 8 0.475 d ? ? ? M1ca Ca 0.26669(8) -0.01239(10) 0.08001(9) Uani 0.0209(2) 8 0.1775(19) d ? ? ? M2ca Ca 0.27080(10) 0.02803(6) 0.04870(6) Uani 0.01194(16) 8 0.3475(19) d ? ? ? T1osi Si 0.49375(3) 0.335648(14) -0.106710(14) Uani 0.00613(6) 8 0.3853 d ? ? ? T1msi Si 0.50322(2) 0.317860(14) 0.116120(14) Uani 0.00629(6) 8 0.7097 d ? ? ? T2osi Si 0.68549(2) 0.109124(14) 0.157906(14) Uani 0.00628(7) 8 0.7108 d ? ? ? T2msi Si 0.18112(2) 0.379592(14) 0.178567(14) Uani 0.00620(7) 8 0.6692 d ? ? ? T1oal Al 0.49375(3) 0.335648(14) -0.106710(14) Uani 0.00613(6) 8 0.6147 d ? ? ? T1mal Al 0.50322(2) 0.317860(14) 0.116120(14) Uani 0.00629(6) 8 0.2903 d ? ? ? T2oal Al 0.68549(2) 0.109124(14) 0.157906(14) Uani 0.00628(7) 8 0.2892 d ? ? ? T2mal Al 0.18112(2) 0.379592(14) 0.178567(14) Uani 0.00620(7) 8 0.3308 d ? ? ? Odm O 0.68954(7) 0.36713(4) 0.21564(4) Uani 0.01494(17) 8 1 d ? ? ? Oa2 O 0.58091(7) -0.00703(4) 0.13864(4) Uani 0.00937(16) 8 1 d ? ? ? Odo O 0.30082(7) 0.39281(4) 0.30848(4) Uani 0.01250(16) 8 1 d ? ? ? Oa1 O 0.49731(7) 0.37159(4) 0.01159(4) Uani 0.01456(17) 8 1 d ? ? ? Obm O 0.31692(8) 0.35295(5) 0.12331(5) Uani 0.01842(19) 8 1 d ? ? ? Obo O 0.81211(7) 0.10519(4) 0.09418(5) Uani 0.01305(17) 8 1 d ? ? ? Ocm O 0.51537(7) 0.18933(4) 0.10749(4) Uani 0.01322(16) 8 1 d ? ? ? Oco O 0.48688(7) 0.20767(4) -0.13904(4) Uani 0.01220(16) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1na Na 0.00503(18) 0.0373(4) 0.0167(3) -0.00200(19) 0.00389(18) -0.0178(3) M1ca Ca 0.00503(18) 0.0373(4) 0.0167(3) -0.00200(19) 0.00389(18) -0.0178(3) M2ca Ca 0.00595(19) 0.0160(3) 0.0097(2) 0.00529(15) 0.00021(15) -0.00302(17) T1osi Si 0.00563(9) 0.00850(9) 0.00414(9) 0.00002(6) 0.00196(7) 0.00112(6) T1msi Si 0.00620(9) 0.00860(9) 0.00402(9) 0.00372(6) 0.00222(7) 0.00060(6) T2osi Si 0.00534(9) 0.00621(9) 0.00649(9) 0.00152(6) 0.00193(7) 0.00022(6) T2msi Si 0.00525(9) 0.00690(9) 0.00605(9) 0.00192(6) 0.00202(7) 0.00157(6) T1oal Al 0.00563(9) 0.00850(9) 0.00414(9) 0.00002(6) 0.00196(7) 0.00112(6) T1mal Al 0.00620(9) 0.00860(9) 0.00402(9) 0.00372(6) 0.00222(7) 0.00060(6) T2oal Al 0.00534(9) 0.00621(9) 0.00649(9) 0.00152(6) 0.00193(7) 0.00022(6) T2mal Al 0.00525(9) 0.00690(9) 0.00605(9) 0.00192(6) 0.00202(7) 0.00157(6) Odm O 0.0115(2) 0.0134(2) 0.0124(2) 0.00250(18) -0.00117(19) -0.00159(18) Oa2 O 0.0096(2) 0.0089(2) 0.0092(2) 0.00160(16) 0.00375(18) 0.00153(16) Odo O 0.0118(2) 0.0126(2) 0.0083(2) 0.00098(16) -0.00004(17) 0.00162(16) Oa1 O 0.0199(3) 0.0178(2) 0.0087(2) 0.00282(18) 0.0086(2) 0.00260(17) Obm O 0.0131(2) 0.0173(3) 0.0281(3) 0.00269(19) 0.0126(2) -0.0017(2) Obo O 0.0113(2) 0.0122(2) 0.0178(2) 0.00013(17) 0.00850(19) -0.00044(18) Ocm O 0.0123(2) 0.0139(2) 0.0106(2) 0.00560(16) 0.00295(18) -0.00199(16) Oco O 0.0113(2) 0.0143(2) 0.0108(2) -0.00021(16) 0.00463(17) 0.00180(16) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1na 0.475 M1ca 0.1775(19) M2ca 0.3475(19) T1osi 0.3853 T1msi 0.7097 T2osi 0.7108 T2msi 0.6692 T1oal 0.6147 T1mal 0.2903 T2oal 0.2892 T2mal 0.3308 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1nao1 M1na 1 M1nao2 M1na 2 M1nao3 M1na 3 M1cao1 M1ca 1 M1cao2 M1ca 2 M1cao3 M1ca 3 M2cao1 M2ca 1 M2cao2 M2ca 2 M2cao3 M2ca 3 T1osio1 T1osi 1 T1osio2 T1osi 2 T1osio3 T1osi 3 T1msio1 T1msi 1 T1msio2 T1msi 2 T1msio3 T1msi 3 T2osio1 T2osi 1 T2osio2 T2osi 2 T2osio3 T2osi 3 T2msio1 T2msi 1 T2msio2 T2msi 2 T2msio3 T2msi 3 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1oalo3 T1oal 3 T1malo1 T1mal 1 T1malo2 T1mal 2 T1malo3 T1mal 3 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2oalo3 T2oal 3 T2malo1 T2mal 1 T2malo2 T2mal 2 T2malo3 T2mal 3 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1nao1 -0.0495(17) 0.0618(17) M1nao2 -0.1506(11) 0.0697(11) M1nao3 -0.0051(15) -0.0151(16) M1cao1 -0.0740(19) 0.072(3) M1cao2 -0.0138(19) -0.0460(17) M1cao3 0.0075(16) 0.0529(16) M2cao1 0.131(3) -0.127(4) M2cao2 0.166(2) -0.004(2) M2cao3 0.004(2) -0.038(2) T1osio1 0.422 -0.0137 T1osio2 0.075 -0.039 T1osio3 -0.0141 0.0141 T1msio1 -0.3253 0.2142 T1msio2 -0.0437 0.1015 T1msio3 0.005 0.0043 T2osio1 0.3062 -0.0371 T2osio2 -0.0711 0.0135 T2osio3 -0.0119 0.0033 T2msio1 0.3864 0.0693 T2msio2 -0.1115 -0.035 T2msio3 -0.0001 -0.0053 T1oalo1 -0.422 0.0137 T1oalo2 -0.075 0.039 T1oalo3 0.0141 -0.0141 T1malo1 0.3253 -0.2142 T1malo2 0.0437 -0.1015 T1malo3 -0.005 -0.0043 T2oalo1 -0.3062 0.0371 T2oalo2 0.0711 -0.0135 T2oalo3 0.0119 -0.0033 T2malo1 -0.3864 -0.0693 T2malo2 0.1115 0.035 T2malo3 0.0001 0.0053 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1nax1 M1na x 1 M1nay1 M1na y 1 M1naz1 M1na z 1 M1nax2 M1na x 2 M1nay2 M1na y 2 M1naz2 M1na z 2 M1nax3 M1na x 3 M1nay3 M1na y 3 M1naz3 M1na z 3 M1cax1 M1ca x 1 M1cay1 M1ca y 1 M1caz1 M1ca z 1 M1cax2 M1ca x 2 M1cay2 M1ca y 2 M1caz2 M1ca z 2 M1cax3 M1ca x 3 M1cay3 M1ca y 3 M1caz3 M1ca z 3 M2cax1 M2ca x 1 M2cay1 M2ca y 1 M2caz1 M2ca z 1 M2cax2 M2ca x 2 M2cay2 M2ca y 2 M2caz2 M2ca z 2 M2cax3 M2ca x 3 M2cay3 M2ca y 3 M2caz3 M2ca z 3 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1osix3 T1osi x 3 T1osiy3 T1osi y 3 T1osiz3 T1osi z 3 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T1msix3 T1msi x 3 T1msiy3 T1msi y 3 T1msiz3 T1msi z 3 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2osix3 T2osi x 3 T2osiy3 T2osi y 3 T2osiz3 T2osi z 3 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T2msix3 T2msi x 3 T2msiy3 T2msi y 3 T2msiz3 T2msi z 3 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1oalx3 T1oal x 3 T1oaly3 T1oal y 3 T1oalz3 T1oal z 3 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T1malx3 T1mal x 3 T1maly3 T1mal y 3 T1malz3 T1mal z 3 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2oalx3 T2oal x 3 T2oaly3 T2oal y 3 T2oalz3 T2oal z 3 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 T2malx3 T2mal x 3 T2maly3 T2mal y 3 T2malz3 T2mal z 3 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 Odmx3 Odm x 3 Odmy3 Odm y 3 Odmz3 Odm z 3 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Oa2x3 Oa2 x 3 Oa2y3 Oa2 y 3 Oa2z3 Oa2 z 3 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Odox3 Odo x 3 Odoy3 Odo y 3 Odoz3 Odo z 3 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Oa1x3 Oa1 x 3 Oa1y3 Oa1 y 3 Oa1z3 Oa1 z 3 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Obmx3 Obm x 3 Obmy3 Obm y 3 Obmz3 Obm z 3 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Obox3 Obo x 3 Oboy3 Obo y 3 Oboz3 Obo z 3 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Ocmx3 Ocm x 3 Ocmy3 Ocm y 3 Ocmz3 Ocm z 3 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 Ocox3 Oco x 3 Ocoy3 Oco y 3 Ocoz3 Oco z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.00271(8) 0.00258(11) M1nay1 0.00579(11) -0.02877(13) M1naz1 -0.00588(9) 0.01096(12) M1nax2 -0.00140(7) -0.00255(8) M1nay2 -0.00482(9) -0.00114(11) M1naz2 0.00280(7) 0.00002(9) M1nax3 -0.00040(9) 0.00111(9) M1nay3 -0.00006(8) -0.00188(8) M1naz3 0.00011(7) -0.00024(7) M1cax1 -0.00271(8) 0.00258(11) M1cay1 0.00579(11) -0.02877(13) M1caz1 -0.00588(9) 0.01096(12) M1cax2 -0.00140(7) -0.00255(8) M1cay2 -0.00482(9) -0.00114(11) M1caz2 0.00280(7) 0.00002(9) M1cax3 -0.00040(9) 0.00111(9) M1cay3 -0.00006(8) -0.00188(8) M1caz3 0.00011(7) -0.00024(7) M2cax1 -0.00506(7) 0.00002(16) M2cay1 -0.00221(5) -0.00633(11) M2caz1 0.00076(5) 0.00023(10) M2cax2 0.00056(11) -0.00165(8) M2cay2 0.00425(8) -0.00099(5) M2caz2 -0.00193(7) 0.00026(5) M2cax3 0.00067(11) 0.00025(12) M2cay3 -0.00038(6) 0.00189(6) M2caz3 0.00015(7) -0.00226(7) T1osix1 -0.00228(2) -0.00680(2) T1osiy1 0.001731(14) 0.010261(16) T1osiz1 0.003134(13) 0.001346(13) T1osix2 0.00035(2) -0.00280(2) T1osiy2 0.001463(13) 0.000248(13) T1osiz2 -0.000524(13) -0.001138(13) T1osix3 0.00002(4) -0.00038(4) T1osiy3 -0.000146(19) 0.001011(19) T1osiz3 0.00023(2) 0.00028(2) T1msix1 -0.00238(2) 0.00733(2) T1msiy1 -0.000790(13) 0.009606(15) T1msiz1 0.002805(13) -0.001060(13) T1msix2 -0.00005(2) -0.00171(2) T1msiy2 0.000155(13) -0.000466(13) T1msiz2 -0.000493(13) -0.000390(13) T1msix3 0.00016(4) 0.00077(4) T1msiy3 -0.000019(19) 0.000852(18) T1msiz3 0.00016(2) -0.00027(2) T2osix1 -0.00443(2) 0.00249(2) T2osiy1 -0.002533(13) 0.006179(14) T2osiz1 0.001219(13) -0.001787(13) T2osix2 -0.00105(2) -0.00200(2) T2osiy2 -0.000110(12) 0.000038(12) T2osiz2 0.000585(13) -0.001192(13) T2osix3 -0.00017(4) 0.00026(4) T2osiy3 -0.000122(18) 0.000605(18) T2osiz3 -0.00009(2) -0.00049(2) T2msix1 -0.00209(2) 0.00521(2) T2msiy1 0.002365(13) -0.007461(14) T2msiz1 0.002674(13) -0.000069(13) T2msix2 -0.00132(2) -0.00220(2) T2msiy2 -0.000691(12) 0.000122(12) T2msiz2 0.000105(13) -0.000353(13) T2msix3 0.00021(4) 0.00000(4) T2msiy3 -0.000058(18) -0.000642(18) T2msiz3 0.00000(2) -0.00031(2) T1oalx1 -0.00228(2) -0.00680(2) T1oaly1 0.001731(14) 0.010261(16) T1oalz1 0.003134(13) 0.001346(13) T1oalx2 0.00035(2) -0.00280(2) T1oaly2 0.001463(13) 0.000248(13) T1oalz2 -0.000524(13) -0.001138(13) T1oalx3 0.00002(4) -0.00038(4) T1oaly3 -0.000146(19) 0.001011(19) T1oalz3 0.00023(2) 0.00028(2) T1malx1 -0.00238(2) 0.00733(2) T1maly1 -0.000790(13) 0.009606(15) T1malz1 0.002805(13) -0.001060(13) T1malx2 -0.00005(2) -0.00171(2) T1maly2 0.000155(13) -0.000466(13) T1malz2 -0.000493(13) -0.000390(13) T1malx3 0.00016(4) 0.00077(4) T1maly3 -0.000019(19) 0.000852(18) T1malz3 0.00016(2) -0.00027(2) T2oalx1 -0.00443(2) 0.00249(2) T2oaly1 -0.002533(13) 0.006179(14) T2oalz1 0.001219(13) -0.001787(13) T2oalx2 -0.00105(2) -0.00200(2) T2oaly2 -0.000110(12) 0.000038(12) T2oalz2 0.000585(13) -0.001192(13) T2oalx3 -0.00017(4) 0.00026(4) T2oaly3 -0.000122(18) 0.000605(18) T2oalz3 -0.00009(2) -0.00049(2) T2malx1 -0.00209(2) 0.00521(2) T2maly1 0.002365(13) -0.007461(14) T2malz1 0.002674(13) -0.000069(13) T2malx2 -0.00132(2) -0.00220(2) T2maly2 -0.000691(12) 0.000122(12) T2malz2 0.000105(13) -0.000353(13) T2malx3 0.00021(4) 0.00000(4) T2maly3 -0.000058(18) -0.000642(18) T2malz3 0.00000(2) -0.00031(2) Odmx1 0.00800(6) 0.00158(6) Odmy1 0.00181(4) 0.00934(4) Odmz1 0.00161(4) -0.00128(4) Odmx2 0.00026(6) -0.00180(6) Odmy2 -0.00050(3) -0.00097(3) Odmz2 -0.00044(3) -0.00192(3) Odmx3 0.00019(11) 0.00072(10) Odmy3 -0.00007(5) 0.00112(5) Odmz3 0.00028(6) -0.00055(6) Oa2x1 -0.00303(6) -0.00490(6) Oa2y1 0.00087(3) 0.00850(4) Oa2z1 0.00010(3) -0.00012(3) Oa2x2 -0.00366(5) -0.00186(5) Oa2y2 -0.00045(3) 0.00033(3) Oa2z2 -0.00019(3) -0.00186(3) Oa2x3 -0.00026(10) 0.00055(10) Oa2y3 -0.00015(4) 0.00074(4) Oa2z3 -0.00013(5) 0.00003(5) Odox1 -0.00844(6) 0.00569(6) Odoy1 0.00156(4) -0.01058(4) Odoz1 -0.00115(3) -0.00029(3) Odox2 -0.00047(6) -0.00454(6) Odoy2 0.00029(3) 0.00090(3) Odoz2 0.00152(3) -0.00007(3) Odox3 -0.00004(10) 0.00016(10) Odoy3 -0.00017(5) -0.00077(4) Odoz3 -0.00011(5) -0.00023(6) Oa1x1 -0.00995(7) -0.00251(7) Oa1y1 -0.00113(4) 0.01510(4) Oa1z1 -0.00160(3) 0.00196(4) Oa1x2 0.00190(6) -0.00387(6) Oa1y2 0.00186(3) -0.00120(3) Oa1z2 -0.00068(3) -0.00047(3) Oa1x3 -0.00032(11) 0.00045(11) Oa1y3 -0.00010(5) 0.00131(5) Oa1z3 0.00046(6) 0.00003(6) Obmx1 -0.00079(6) 0.01130(6) Obmy1 -0.00150(4) -0.00087(4) Obmz1 0.01002(4) 0.00399(4) Obmx2 -0.00099(6) 0.00243(6) Obmy2 0.00169(3) -0.00136(3) Obmz2 -0.00164(4) 0.00223(4) Obmx3 0.00053(11) 0.00078(11) Obmy3 -0.00031(5) 0.00034(5) Obmz3 0.00042(6) 0.00012(6) Obox1 -0.00707(6) 0.00523(6) Oboy1 -0.00121(4) -0.00644(4) Oboz1 0.00392(4) 0.00027(4) Obox2 0.00114(6) -0.00384(6) Oboy2 -0.00215(3) 0.00149(3) Oboz2 0.00045(3) -0.00217(3) Obox3 0.00019(10) 0.00045(10) Oboy3 -0.00009(4) -0.00082(4) Oboz3 0.00022(6) -0.00019(6) Ocmx1 0.00044(6) 0.01396(7) Ocmy1 -0.00427(4) 0.01292(4) Ocmz1 0.00293(3) -0.00586(4) Ocmx2 -0.00331(6) -0.00267(6) Ocmy2 -0.00043(3) 0.00041(3) Ocmz2 -0.00155(3) -0.00010(3) Ocmx3 -0.00021(11) 0.00105(10) Ocmy3 -0.00002(5) 0.00092(5) Ocmz3 -0.00029(6) -0.00078(6) Ocox1 0.00201(6) -0.01229(6) Ocoy1 0.00605(4) 0.01031(4) Ocoz1 0.00456(3) 0.00169(4) Ocox2 0.00133(6) -0.00243(6) Ocoy2 0.00265(3) -0.00014(3) Ocoz2 -0.00002(3) -0.00158(3) Ocox3 0.00017(10) -0.00075(10) Ocoy3 -0.00023(4) 0.00103(5) Ocoz3 -0.00023(6) 0.00031(6) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id M1naU111 M1na U11 1 M1naU221 M1na U22 1 M1naU331 M1na U33 1 M1naU121 M1na U12 1 M1naU131 M1na U13 1 M1naU231 M1na U23 1 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M2caU111 M2ca U11 1 M2caU221 M2ca U22 1 M2caU331 M2ca U33 1 M2caU121 M2ca U12 1 M2caU131 M2ca U13 1 M2caU231 M2ca U23 1 T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1osiU113 T1osi U11 3 T1osiU223 T1osi U22 3 T1osiU333 T1osi U33 3 T1osiU123 T1osi U12 3 T1osiU133 T1osi U13 3 T1osiU233 T1osi U23 3 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T1msiU113 T1msi U11 3 T1msiU223 T1msi U22 3 T1msiU333 T1msi U33 3 T1msiU123 T1msi U12 3 T1msiU133 T1msi U13 3 T1msiU233 T1msi U23 3 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2osiU113 T2osi U11 3 T2osiU223 T2osi U22 3 T2osiU333 T2osi U33 3 T2osiU123 T2osi U12 3 T2osiU133 T2osi U13 3 T2osiU233 T2osi U23 3 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T2msiU113 T2msi U11 3 T2msiU223 T2msi U22 3 T2msiU333 T2msi U33 3 T2msiU123 T2msi U12 3 T2msiU133 T2msi U13 3 T2msiU233 T2msi U23 3 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1oalU113 T1oal U11 3 T1oalU223 T1oal U22 3 T1oalU333 T1oal U33 3 T1oalU123 T1oal U12 3 T1oalU133 T1oal U13 3 T1oalU233 T1oal U23 3 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T1malU113 T1mal U11 3 T1malU223 T1mal U22 3 T1malU333 T1mal U33 3 T1malU123 T1mal U12 3 T1malU133 T1mal U13 3 T1malU233 T1mal U23 3 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2oalU113 T2oal U11 3 T2oalU223 T2oal U22 3 T2oalU333 T2oal U33 3 T2oalU123 T2oal U12 3 T2oalU133 T2oal U13 3 T2oalU233 T2oal U23 3 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 T2malU113 T2mal U11 3 T2malU223 T2mal U22 3 T2malU333 T2mal U33 3 T2malU123 T2mal U12 3 T2malU133 T2mal U13 3 T2malU233 T2mal U23 3 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 OdmU113 Odm U11 3 OdmU223 Odm U22 3 OdmU333 Odm U33 3 OdmU123 Odm U12 3 OdmU133 Odm U13 3 OdmU233 Odm U23 3 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 Oa2U113 Oa2 U11 3 Oa2U223 Oa2 U22 3 Oa2U333 Oa2 U33 3 Oa2U123 Oa2 U12 3 Oa2U133 Oa2 U13 3 Oa2U233 Oa2 U23 3 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 OdoU113 Odo U11 3 OdoU223 Odo U22 3 OdoU333 Odo U33 3 OdoU123 Odo U12 3 OdoU133 Odo U13 3 OdoU233 Odo U23 3 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 Oa1U113 Oa1 U11 3 Oa1U223 Oa1 U22 3 Oa1U333 Oa1 U33 3 Oa1U123 Oa1 U12 3 Oa1U133 Oa1 U13 3 Oa1U233 Oa1 U23 3 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 ObmU113 Obm U11 3 ObmU223 Obm U22 3 ObmU333 Obm U33 3 ObmU123 Obm U12 3 ObmU133 Obm U13 3 ObmU233 Obm U23 3 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 OboU113 Obo U11 3 OboU223 Obo U22 3 OboU333 Obo U33 3 OboU123 Obo U12 3 OboU133 Obo U13 3 OboU233 Obo U23 3 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OcmU113 Ocm U11 3 OcmU223 Ocm U22 3 OcmU333 Ocm U33 3 OcmU123 Ocm U12 3 OcmU133 Ocm U13 3 OcmU233 Ocm U23 3 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 OcoU113 Oco U11 3 OcoU223 Oco U22 3 OcoU333 Oco U33 3 OcoU123 Oco U12 3 OcoU133 Oco U13 3 OcoU233 Oco U23 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.00004(19) -0.00088(19) M1naU221 0.0050(3) -0.0193(4) M1naU331 0.0035(3) -0.0049(4) M1naU121 0.00091(17) -0.0005(2) M1naU131 -0.00053(17) 0.00009(19) M1naU231 -0.0035(2) 0.0080(3) M1caU111 -0.00004(19) -0.00088(19) M1caU221 0.0050(3) -0.0193(4) M1caU331 0.0035(3) -0.0049(4) M1caU121 0.00091(17) -0.0005(2) M1caU131 -0.00053(17) 0.00009(19) M1caU231 -0.0035(2) 0.0080(3) M2caU111 -0.00053(16) 0.0010(3) M2caU221 -0.0039(2) 0.0109(4) M2caU331 -0.00331(19) 0.0023(3) M2caU121 -0.00093(12) 0.0037(2) M2caU131 0.00117(13) -0.0025(2) M2caU231 0.00318(14) -0.0021(3) T1osiU111 0.00049(7) 0.00011(7) T1osiU221 0.00095(8) -0.00039(9) T1osiU331 -0.00093(7) 0.00037(7) T1osiU121 -0.00108(6) 0.00050(6) T1osiU131 0.00011(6) 0.00024(6) T1osiU231 -0.00058(6) -0.00007(6) T1osiU112 -0.00011(8) -0.00035(8) T1osiU222 0.00106(8) -0.00062(8) T1osiU332 0.00022(8) -0.00007(8) T1osiU122 -0.00034(6) 0.00027(7) T1osiU132 -0.00008(7) -0.00006(7) T1osiU232 0.00008(6) 0.00016(6) T1osiU113 0.00033(16) 0.00025(16) T1osiU223 0.00024(12) -0.00044(12) T1osiU333 -0.00043(15) 0.00033(15) T1osiU123 -0.00007(10) -0.00012(10) T1osiU133 0.00003(13) 0.00001(13) T1osiU233 -0.00005(10) 0.00025(10) T1msiU111 0.00006(7) 0.00023(7) T1msiU221 -0.00082(8) 0.00128(8) T1msiU331 0.00016(7) 0.00032(7) T1msiU121 -0.00075(6) 0.00000(6) T1msiU131 0.00036(6) 0.00036(6) T1msiU231 -0.00018(6) 0.00011(6) T1msiU112 0.00004(8) 0.00013(8) T1msiU222 0.00082(8) -0.00036(8) T1msiU332 -0.00001(8) -0.00039(8) T1msiU122 0.00041(6) 0.00013(6) T1msiU132 -0.00022(6) 0.00010(6) T1msiU232 -0.00043(6) 0.00021(6) T1msiU113 -0.00065(16) -0.00023(16) T1msiU223 -0.00050(11) 0.00051(12) T1msiU333 0.00022(15) 0.00003(14) T1msiU123 -0.00083(10) -0.00003(10) T1msiU133 -0.00013(13) -0.00010(13) T1msiU233 -0.00021(10) 0.00004(10) T2osiU111 0.00000(7) -0.00069(7) T2osiU221 -0.00024(7) 0.00037(8) T2osiU331 0.00152(7) -0.00022(7) T2osiU121 -0.00005(6) -0.00039(6) T2osiU131 0.00002(6) 0.00012(6) T2osiU231 -0.00092(6) -0.00034(6) T2osiU112 -0.00011(8) -0.00013(8) T2osiU222 0.00040(8) -0.00014(7) T2osiU332 0.00092(8) 0.00040(8) T2osiU122 -0.00009(6) 0.00008(6) T2osiU132 0.00007(6) 0.00038(6) T2osiU232 -0.00055(6) 0.00013(6) T2osiU113 -0.00025(16) -0.00018(16) T2osiU223 0.00014(11) 0.00037(11) T2osiU333 0.00082(15) 0.00033(15) T2osiU123 -0.00025(10) -0.00023(10) T2osiU133 -0.00017(13) 0.00008(13) T2osiU233 -0.00092(9) -0.00014(9) T2msiU111 0.00020(7) 0.00048(7) T2msiU221 -0.00095(8) -0.00017(8) T2msiU331 0.00015(7) 0.00048(7) T2msiU121 0.00067(6) 0.00021(6) T2msiU131 -0.00013(6) 0.00034(6) T2msiU231 -0.00030(6) 0.00034(6) T2msiU112 -0.00005(8) -0.00005(8) T2msiU222 0.00057(8) -0.00026(8) T2msiU332 0.00005(8) -0.00020(8) T2msiU122 0.00001(6) 0.00002(6) T2msiU132 -0.00037(6) 0.00007(7) T2msiU232 0.00007(6) -0.00027(6) T2msiU113 -0.00027(15) -0.00003(16) T2msiU223 -0.00046(11) -0.00032(11) T2msiU333 0.00035(15) -0.00015(15) T2msiU123 0.00010(10) -0.00010(10) T2msiU133 0.00007(13) -0.00045(13) T2msiU233 -0.00044(9) 0.00045(10) T1oalU111 0.00049(7) 0.00011(7) T1oalU221 0.00095(8) -0.00039(9) T1oalU331 -0.00093(7) 0.00037(7) T1oalU121 -0.00108(6) 0.00050(6) T1oalU131 0.00011(6) 0.00024(6) T1oalU231 -0.00058(6) -0.00007(6) T1oalU112 -0.00011(8) -0.00035(8) T1oalU222 0.00106(8) -0.00062(8) T1oalU332 0.00022(8) -0.00007(8) T1oalU122 -0.00034(6) 0.00027(7) T1oalU132 -0.00008(7) -0.00006(7) T1oalU232 0.00008(6) 0.00016(6) T1oalU113 0.00033(16) 0.00025(16) T1oalU223 0.00024(12) -0.00044(12) T1oalU333 -0.00043(15) 0.00033(15) T1oalU123 -0.00007(10) -0.00012(10) T1oalU133 0.00003(13) 0.00001(13) T1oalU233 -0.00005(10) 0.00025(10) T1malU111 0.00006(7) 0.00023(7) T1malU221 -0.00082(8) 0.00128(8) T1malU331 0.00016(7) 0.00032(7) T1malU121 -0.00075(6) 0.00000(6) T1malU131 0.00036(6) 0.00036(6) T1malU231 -0.00018(6) 0.00011(6) T1malU112 0.00004(8) 0.00013(8) T1malU222 0.00082(8) -0.00036(8) T1malU332 -0.00001(8) -0.00039(8) T1malU122 0.00041(6) 0.00013(6) T1malU132 -0.00022(6) 0.00010(6) T1malU232 -0.00043(6) 0.00021(6) T1malU113 -0.00065(16) -0.00023(16) T1malU223 -0.00050(11) 0.00051(12) T1malU333 0.00022(15) 0.00003(14) T1malU123 -0.00083(10) -0.00003(10) T1malU133 -0.00013(13) -0.00010(13) T1malU233 -0.00021(10) 0.00004(10) T2oalU111 0.00000(7) -0.00069(7) T2oalU221 -0.00024(7) 0.00037(8) T2oalU331 0.00152(7) -0.00022(7) T2oalU121 -0.00005(6) -0.00039(6) T2oalU131 0.00002(6) 0.00012(6) T2oalU231 -0.00092(6) -0.00034(6) T2oalU112 -0.00011(8) -0.00013(8) T2oalU222 0.00040(8) -0.00014(7) T2oalU332 0.00092(8) 0.00040(8) T2oalU122 -0.00009(6) 0.00008(6) T2oalU132 0.00007(6) 0.00038(6) T2oalU232 -0.00055(6) 0.00013(6) T2oalU113 -0.00025(16) -0.00018(16) T2oalU223 0.00014(11) 0.00037(11) T2oalU333 0.00082(15) 0.00033(15) T2oalU123 -0.00025(10) -0.00023(10) T2oalU133 -0.00017(13) 0.00008(13) T2oalU233 -0.00092(9) -0.00014(9) T2malU111 0.00020(7) 0.00048(7) T2malU221 -0.00095(8) -0.00017(8) T2malU331 0.00015(7) 0.00048(7) T2malU121 0.00067(6) 0.00021(6) T2malU131 -0.00013(6) 0.00034(6) T2malU231 -0.00030(6) 0.00034(6) T2malU112 -0.00005(8) -0.00005(8) T2malU222 0.00057(8) -0.00026(8) T2malU332 0.00005(8) -0.00020(8) T2malU122 0.00001(6) 0.00002(6) T2malU132 -0.00037(6) 0.00007(7) T2malU232 0.00007(6) -0.00027(6) T2malU113 -0.00027(15) -0.00003(16) T2malU223 -0.00046(11) -0.00032(11) T2malU333 0.00035(15) -0.00015(15) T2malU123 0.00010(10) -0.00010(10) T2malU133 0.00007(13) -0.00045(13) T2malU233 -0.00044(9) 0.00045(10) OdmU111 -0.0004(2) 0.0030(2) OdmU221 -0.0020(2) 0.0003(2) OdmU331 0.0010(2) 0.0007(2) OdmU121 -0.00051(17) 0.00027(18) OdmU131 -0.00069(18) -0.00094(17) OdmU231 -0.00201(17) -0.00054(18) OdmU112 -0.0007(2) 0.0005(2) OdmU222 0.0018(2) 0.0001(2) OdmU332 0.0021(2) -0.0006(2) OdmU122 0.00028(17) 0.00005(17) OdmU132 -0.00030(18) 0.00025(18) OdmU232 -0.00090(18) 0.00068(17) OdmU113 0.0003(4) 0.0002(4) OdmU223 0.0003(3) 0.0005(3) OdmU333 0.0018(4) -0.0013(4) OdmU123 0.0012(3) 0.0009(3) OdmU133 -0.0003(3) -0.0001(4) OdmU233 -0.0016(3) -0.0006(3) Oa2U111 -0.00041(19) -0.0024(2) Oa2U221 0.0001(2) 0.0015(2) Oa2U331 0.00010(19) -0.00013(20) Oa2U121 -0.00221(16) -0.00086(16) Oa2U131 0.00015(16) -0.00073(16) Oa2U231 -0.00175(15) 0.00019(16) Oa2U112 -0.0008(2) -0.0003(2) Oa2U222 0.0006(2) 0.0006(2) Oa2U332 0.0004(2) -0.0006(2) Oa2U122 0.00021(16) 0.00007(16) Oa2U132 -0.00010(17) -0.00052(17) Oa2U232 -0.00015(16) 0.00006(16) Oa2U113 -0.0008(4) -0.0008(4) Oa2U223 0.0003(3) 0.0002(3) Oa2U333 -0.0002(4) 0.0007(4) Oa2U123 0.0003(3) -0.0004(3) Oa2U133 -0.0003(3) 0.0002(3) Oa2U233 -0.0006(2) 0.0000(2) OdoU111 -0.0005(2) 0.0005(2) OdoU221 -0.0017(2) 0.0013(2) OdoU331 -0.0001(2) 0.0000(2) OdoU121 0.00203(17) -0.00122(18) OdoU131 -0.00079(17) -0.00063(17) OdoU231 -0.00048(16) 0.00135(17) OdoU112 0.0001(2) -0.0018(2) OdoU222 0.0010(2) -0.0011(2) OdoU332 0.0003(2) 0.0003(2) OdoU122 0.00027(17) 0.00094(17) OdoU132 -0.00082(18) 0.00120(18) OdoU232 0.00005(17) -0.00035(17) OdoU113 0.0005(4) 0.0004(4) OdoU223 0.0003(3) -0.0001(3) OdoU333 -0.0005(4) -0.0009(4) OdoU123 -0.0001(3) -0.0010(3) OdoU133 0.0002(3) 0.0001(3) OdoU233 -0.0006(3) 0.0011(3) Oa1U111 -0.0037(2) 0.0065(2) Oa1U221 -0.0032(2) 0.0025(3) Oa1U331 -0.0001(2) 0.0015(2) Oa1U121 -0.00443(19) 0.0002(2) Oa1U131 -0.00074(19) 0.00225(19) Oa1U231 -0.00206(18) 0.00041(19) Oa1U112 -0.0001(3) -0.0006(3) Oa1U222 0.0032(2) -0.0007(2) Oa1U332 -0.0007(2) 0.0000(2) Oa1U122 0.00102(19) 0.0002(2) Oa1U132 -0.00080(19) 0.00017(19) Oa1U232 0.00012(18) -0.00006(18) Oa1U113 0.0005(5) 0.0013(5) Oa1U223 -0.0009(3) 0.0008(3) Oa1U333 -0.0001(4) -0.0005(4) Oa1U123 -0.0013(3) -0.0034(3) Oa1U133 0.0005(4) 0.0000(4) Oa1U233 -0.0003(3) -0.0012(3) ObmU111 0.0024(2) 0.0036(2) ObmU221 -0.0025(2) 0.0019(3) ObmU331 0.0000(3) 0.0088(3) ObmU121 -0.00067(18) 0.00187(19) ObmU131 0.0022(2) 0.0066(2) ObmU231 0.0010(2) 0.0011(2) ObmU112 -0.0005(2) 0.0003(2) ObmU222 -0.0018(2) -0.0021(2) ObmU332 0.0035(3) -0.0043(3) ObmU122 -0.00019(18) 0.00105(18) ObmU132 0.0010(2) -0.0009(2) ObmU232 -0.0015(2) 0.0033(2) ObmU113 0.0015(5) 0.0001(4) ObmU223 0.0008(3) 0.0007(3) ObmU333 0.0051(5) 0.0018(5) ObmU123 -0.0012(3) -0.0007(3) ObmU133 0.0028(4) -0.0006(4) ObmU233 -0.0014(3) -0.0006(3) OboU111 0.0001(2) 0.0000(2) OboU221 -0.0005(2) 0.0001(2) OboU331 0.0032(2) 0.0000(2) OboU121 0.00264(17) 0.00017(17) OboU131 0.00156(18) 0.00057(18) OboU231 0.00041(18) 0.00046(18) OboU112 -0.0010(2) 0.0014(2) OboU222 0.0005(2) -0.0002(2) OboU332 0.0017(2) 0.0033(2) OboU122 -0.00142(17) -0.00019(17) OboU132 0.00049(19) 0.00253(19) OboU232 -0.00220(18) -0.00082(17) OboU113 -0.0007(4) 0.0004(4) OboU223 -0.0008(3) -0.0010(3) OboU333 0.0010(4) 0.0008(4) OboU123 0.0004(3) 0.0005(3) OboU133 -0.0009(4) 0.0004(4) OboU233 0.0010(3) 0.0007(3) OcmU111 -0.0034(2) 0.0009(2) OcmU221 0.0019(2) 0.0016(3) OcmU331 -0.0005(2) 0.0003(2) OcmU121 0.00039(18) 0.00083(19) OcmU131 0.00008(18) -0.00006(18) OcmU231 0.00047(18) -0.00039(18) OcmU112 0.0010(2) 0.0009(2) OcmU222 0.0014(2) 0.0005(2) OcmU332 0.0003(2) -0.0006(2) OcmU122 0.00160(19) 0.00117(18) OcmU132 -0.00058(18) 0.00028(18) OcmU232 -0.00106(18) 0.00110(18) OcmU113 -0.0001(4) 0.0009(4) OcmU223 0.0000(3) 0.0032(3) OcmU333 0.0007(4) 0.0001(4) OcmU123 -0.0009(3) 0.0012(3) OcmU133 0.0004(3) 0.0003(3) OcmU233 -0.0011(3) -0.0001(3) OcoU111 0.0019(2) 0.0003(2) OcoU221 0.0022(2) -0.0023(3) OcoU331 0.0001(2) -0.0006(2) OcoU121 0.00041(17) 0.00139(19) OcoU131 0.00167(17) -0.00044(18) OcoU231 -0.00015(17) -0.00038(18) OcoU112 -0.0002(2) -0.0003(2) OcoU222 0.0004(2) 0.0010(2) OcoU332 -0.0002(2) -0.0005(2) OcoU122 -0.00104(18) 0.00068(18) OcoU132 -0.00062(18) -0.00067(18) OcoU232 -0.00116(18) 0.00119(18) OcoU113 -0.0004(4) -0.0004(4) OcoU223 -0.0008(3) 0.0001(3) OcoU333 -0.0005(4) 0.0006(4) OcoU123 -0.0005(3) 0.0002(3) OcoU133 -0.0004(3) -0.0008(3) OcoU233 -0.0011(3) 0.0012(3) data_7147A_neutron _chemical_name_mineral Labradorite _chemical_formula_analytical 'An52.5 Ab45 Or2.5' _chemical_formula_sum 'Ca0.892 Na0 Al1.525 Si2.475 O8' _chemical_formula_weight 274.4 _chemical_compound_source 'Labrador, Canada' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1640(3) _cell_length_b 12.8534(2) _cell_length_c 14.2098(4) _cell_angle_alpha 93.6187(11) _cell_angle_beta 116.2531(15) _cell_angle_gamma 89.781(3) _cell_volume 1334.15(7) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.067470 0.047770 -0.228960 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 529.156 _exptl_crystal_description cubic _exptl_crystal_size_max 2 _exptl_crystal_size_mid 2 _exptl_crystal_size_min 2 _exptl_crystal_size_rad 2 _exptl_crystal_colour yellow loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 1 0 1 0 -1 0 1 0 0 1 1 0 0 -1 1 4 0 -3 1 -4 0 3 1 _diffrn_radiation_probe neutron _diffrn_radiation_wavelength_details "Based on neutron time of flight" _diffrn_radiation_type neutrons _diffrn_source "The ORNL Spallation Neutron Scource" _diffrn_measurement_device_type TOPAZ _diffrn_measurement_method "time-of-flight Laue" _diffrn_reflns_theta_min 7.468 _diffrn_reflns_theta_max 78.444 _exptl_absorpt_correction_type sphere _exptl_absorpt_coefficient_mu 0.0269 _exptl_absorpt_correction_T_min 0.9449 _exptl_absorpt_correction_T_max 0.9596 _exptl_absorpt_process_details ; C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975). #; # #_exptl_absorpt_special_details #; Neutron linear absorption coefficient is wavelength dependent. For each peak, the absorption coefficient mu is calculated as: mu = 0.2650 + 0.0080/1.7982 * wavelength [cm^-1^] where 0.2650 cm^-1^ is the absorption coefficient for total scattering; 0.0080 cm^-1^ is the absorption coefficient for true absorption at 1.7982 A. The value of 0.0269 (mm^-1^) shown in _exptl_absorpt_coefficient_mu is the sample absorption coefficient for neutron wavelength at 1.0 \%A. ; _computing_data_collection "SNS PyDas" _computing_cell_refinement Mantidplot _computing_data_reduction Mantidplot _diffrn_ambient_temperature 100 _diffrn_reflns_number 45240 _diffrn_reflns_theta_full 10.43 _diffrn_measured_fraction_theta_max 0.62 _diffrn_measured_fraction_theta_full 0.89 _diffrn_reflns_av_unetI/netI 0.0607 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 _reflns_number_total 45240 _reflns_number_gt 38533 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0757 _refine_ls_wR_factor_gt 0.2451 _refine_ls_R_factor_all 0.0839 _refine_ls_wR_factor_ref 0.2550 _refine_ls_goodness_of_fit_ref 1.69 _refine_ls_goodness_of_fit_gt 1.74 _refine_ls_number_reflns 45240 _refine_ls_number_parameters 641 _refine_ls_number_restraints 1 _refine_ls_number_constraints 202 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0100000007I^2^) _refine_ls_shift/su_max 0.0194 _refine_ls_shift/su_mean 0.0030 _refine_diff_density_max 3.73 _refine_diff_density_min -3.11 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 1.6(2) loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Ca 4.700 International_Tables_Vol_C Na 3.630 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C Al 3.449 International_Tables_Vol_C O 5.803 International_Tables_Vol_C loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param M1.5 ? M2 ? 0.6 0.01 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1 Ca 0.2699(8) -0.0348(7) 0.0902(5) Uani 0.0114(3) 8 0.282(4) d ? ? ? M1.5 Ca 0.2638(4) -0.0012(3) 0.0723(3) Uani 0.0179(12) 8 0.203(8) d ? ? ? M2 Ca 0.2713(2) 0.03127(19) 0.04822(17) Uani 0.0102(3) 8 0.407(9) d ? ? ? T1osi Si 0.49371(6) 0.33567(4) -0.10669(4) Uani 0.00648(11) 8 0.3927 d ? ? ? T1msi Si 0.50327(6) 0.31789(3) 0.11609(3) Uani 0.00622(10) 8 0.7052 d ? ? ? T2osi Si 0.68554(6) 0.10902(3) 0.15793(3) Uani 0.00545(10) 8 0.6732 d ? ? ? T2msi Si 0.18114(6) 0.37961(3) 0.17859(4) Uani 0.00598(10) 8 0.7038 d ? ? ? T1oal Al 0.49371(6) 0.33567(4) -0.10669(4) Uani 0.00648(11) 8 0.6073 d ? ? ? T1mal Al 0.50327(6) 0.31789(3) 0.11609(3) Uani 0.00622(10) 8 0.2948 d ? ? ? T2oal Al 0.68554(6) 0.10902(3) 0.15793(3) Uani 0.00545(10) 8 0.3267 d ? ? ? T2mal Al 0.18114(6) 0.37961(3) 0.17859(4) Uani 0.00598(10) 8 0.2962 d ? ? ? Oa1 O 0.49739(6) 0.37149(3) 0.01155(3) Uani 0.01558(11) 8 1 d ? ? ? Oa2 O 0.58065(4) -0.00696(2) 0.13884(3) Uani 0.00881(8) 8 1 d ? ? ? Obo O 0.81167(5) 0.10494(3) 0.09421(3) Uani 0.01299(10) 8 1 d ? ? ? Obm O 0.31692(6) 0.35304(3) 0.12329(4) Uani 0.01876(13) 8 1 d ? ? ? Oco O 0.48682(5) 0.20766(3) -0.13903(3) Uani 0.01294(10) 8 1 d ? ? ? Ocm O 0.51543(5) 0.18911(3) 0.10780(3) Uani 0.01433(10) 8 1 d ? ? ? Odo O 0.30051(5) 0.39284(3) 0.30864(3) Uani 0.01269(9) 8 1 d ? ? ? Odm O 0.68946(5) 0.36691(3) 0.21574(3) Uani 0.01517(10) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1 Ca 0.0074(4) 0.0161(5) 0.0114(5) -0.0047(3) 0.0058(4) -0.0070(4) M1.5 Ca 0.0067(7) 0.026(3) 0.0163(15) 0.0003(9) 0.0025(8) -0.0090(17) M2 Ca 0.0056(3) 0.0125(4) 0.0097(4) 0.0019(2) 0.0014(3) -0.0036(3) T1osi Si 0.00558(14) 0.00967(15) 0.00406(15) -0.00280(11) 0.00194(12) 0.00081(11) T1msi Si 0.00563(13) 0.00926(14) 0.00341(14) 0.00267(10) 0.00177(11) -0.00022(10) T2osi Si 0.00453(13) 0.00510(12) 0.00564(15) 0.00013(9) 0.00142(11) -0.00077(10) T2msi Si 0.00488(13) 0.00656(13) 0.00590(15) -0.00078(10) 0.00178(11) 0.00084(10) T1oal Al 0.00558(14) 0.00967(15) 0.00406(15) -0.00280(11) 0.00194(12) 0.00081(11) T1mal Al 0.00563(13) 0.00926(14) 0.00341(14) 0.00267(10) 0.00177(11) -0.00022(10) T2oal Al 0.00453(13) 0.00510(12) 0.00564(15) 0.00013(9) 0.00142(11) -0.00077(10) T2mal Al 0.00488(13) 0.00656(13) 0.00590(15) -0.00078(10) 0.00178(11) 0.00084(10) Oa1 O 0.02050(17) 0.02095(16) 0.00808(14) 0.00110(12) 0.00867(12) 0.00251(10) Oa2 O 0.00846(11) 0.00878(10) 0.00836(12) -0.00098(8) 0.00292(9) 0.00089(8) Obo O 0.01156(13) 0.01168(12) 0.01754(16) -0.00259(9) 0.00832(12) -0.00108(10) Obm O 0.01365(15) 0.01521(14) 0.0313(2) -0.00008(11) 0.01425(15) -0.00414(13) Oco O 0.01140(12) 0.01543(13) 0.01131(14) -0.00391(10) 0.00433(10) 0.00121(9) Ocm O 0.01228(13) 0.01599(14) 0.01049(14) 0.00550(10) 0.00181(10) -0.00353(10) Odo O 0.01128(13) 0.01409(12) 0.00787(13) -0.00169(9) -0.00023(10) 0.00122(9) Odm O 0.01121(13) 0.01457(13) 0.01122(15) 0.00075(10) -0.00219(10) -0.00341(10) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1 0.282(4) M1.5 0.203(8) M2 0.407(9) T1osi 0.3927 T1msi 0.7052 T2osi 0.6732 T2msi 0.7038 T1oal 0.6073 T1mal 0.2948 T2oal 0.3268 T2mal 0.2962 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1o1 M1 1 M1o2 M1 2 M1.5o1 M1.5 1 M1.5o2 M1.5 2 M2o1 M2 1 M2o2 M2 2 T1osio1 T1osi 1 T1osio2 T1osi 2 T1msio1 T1msi 1 T1msio2 T1msi 2 T2osio1 T2osi 1 T2osio2 T2osi 2 T2msio1 T2msi 1 T2msio2 T2msi 2 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1malo1 T1mal 1 T1malo2 T1mal 2 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2malo1 T2mal 1 T2malo2 T2mal 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1o1 -0.103(3) 0.300(3) M1o2 -0.043(3) -0.058(3) M1.5o1 -0.010(3) -0.055(4) M1.5o2 -0.023(3) 0.081(4) M2o1 0.153(2) -0.235(3) M2o2 0.106(3) -0.039(3) T1osio1 0.4327 -0.0773 T1osio2 0.0935 -0.0124 T1msio1 -0.3743 0.1573 T1msio2 -0.0951 0.1002 T2osio1 0.2549 0.0465 T2osio2 -0.1472 0.016 T2msio1 0.2755 0.0789 T2msio2 -0.1213 -0.0879 T1oalo1 -0.4327 0.0773 T1oalo2 -0.0935 0.0124 T1malo1 0.3743 -0.1573 T1malo2 0.0951 -0.1002 T2oalo1 -0.2549 -0.0465 T2oalo2 0.1472 -0.016 T2malo1 -0.2755 -0.0789 T2malo2 0.1213 0.0879 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1x1 M1 x 1 M1y1 M1 y 1 M1z1 M1 z 1 M1x2 M1 x 2 M1y2 M1 y 2 M1z2 M1 z 2 M1.5x1 M1.5 x 1 M1.5y1 M1.5 y 1 M1.5z1 M1.5 z 1 M1.5x2 M1.5 x 2 M1.5y2 M1.5 y 2 M1.5z2 M1.5 z 2 M2x1 M2 x 1 M2y1 M2 y 1 M2z1 M2 z 1 M2x2 M2 x 2 M2y2 M2 y 2 M2z2 M2 z 2 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1x1 -0.0029(5) 0.0011(12) M1y1 -0.0018(4) -0.0001(11) M1z1 -0.0029(3) -0.0012(8) M1x2 -0.0005(7) -0.0012(5) M1y2 0.0030(6) 0.0027(4) M1z2 -0.0018(5) -0.0012(3) M1.5x1 0.0002(4) -0.0031(4) M1.5y1 -0.0030(4) -0.0060(4) M1.5z1 0.0012(3) -0.0072(4) M1.5x2 -0.0016(5) -0.0025(5) M1.5y2 0.0004(5) -0.0015(5) M1.5z2 0.0019(4) -0.0002(4) M2x1 -0.00444(17) 0.0029(4) M2y1 -0.00286(12) -0.0006(3) M2z1 0.00148(12) -0.0029(2) M2x2 0.0002(3) -0.0016(2) M2y2 0.0008(2) -0.00138(16) M2z2 -0.0015(2) -0.00006(17) T1osix1 -0.00210(7) -0.00579(7) T1osiy1 0.00174(4) 0.00921(4) T1osiz1 0.00285(4) 0.00135(4) T1osix2 0.00031(9) -0.00237(9) T1osiy2 0.00140(5) 0.00039(5) T1osiz2 -0.00043(5) -0.00106(5) T1msix1 -0.00212(7) 0.00679(7) T1msiy1 -0.00056(4) 0.00848(4) T1msiz1 0.00238(4) -0.00077(4) T1msix2 0.00001(8) -0.00160(8) T1msiy2 0.00015(5) -0.00059(5) T1msiz2 -0.00047(5) -0.00041(5) T2osix1 -0.00393(6) 0.00244(6) T2osiy1 -0.00236(4) 0.00534(4) T2osiz1 0.00117(4) -0.00128(4) T2osix2 -0.00108(8) -0.00174(8) T2osiy2 -0.00003(4) 0.00007(4) T2osiz2 0.00052(5) -0.00102(5) T2msix1 -0.00193(6) 0.00440(6) T2msiy1 0.00203(4) -0.00644(4) T2msiz1 0.00219(4) -0.00013(4) T2msix2 -0.00125(8) -0.00194(8) T2msiy2 -0.00063(5) -0.00005(5) T2msiz2 0.00008(5) -0.00030(5) T1oalx1 -0.00210(7) -0.00579(7) T1oaly1 0.00174(4) 0.00921(4) T1oalz1 0.00285(4) 0.00135(4) T1oalx2 0.00031(9) -0.00237(9) T1oaly2 0.00140(5) 0.00039(5) T1oalz2 -0.00043(5) -0.00106(5) T1malx1 -0.00212(7) 0.00679(7) T1maly1 -0.00056(4) 0.00848(4) T1malz1 0.00238(4) -0.00077(4) T1malx2 0.00001(8) -0.00160(8) T1maly2 0.00015(5) -0.00059(5) T1malz2 -0.00047(5) -0.00041(5) T2oalx1 -0.00393(6) 0.00244(6) T2oaly1 -0.00236(4) 0.00534(4) T2oalz1 0.00117(4) -0.00128(4) T2oalx2 -0.00108(8) -0.00174(8) T2oaly2 -0.00003(4) 0.00007(4) T2oalz2 0.00052(5) -0.00102(5) T2malx1 -0.00193(6) 0.00440(6) T2maly1 0.00203(4) -0.00644(4) T2malz1 0.00219(4) -0.00013(4) T2malx2 -0.00125(8) -0.00194(8) T2maly2 -0.00063(5) -0.00005(5) T2malz2 0.00008(5) -0.00030(5) Oa1x1 -0.00908(7) -0.00203(6) Oa1y1 -0.00108(4) 0.01396(4) Oa1z1 -0.00152(3) 0.00186(3) Oa1x2 0.00236(8) -0.00366(8) Oa1y2 0.00161(4) -0.00118(4) Oa1z2 -0.00062(4) -0.00054(4) Oa2x1 -0.00256(5) -0.00430(5) Oa2y1 0.00083(3) 0.00746(3) Oa2z1 0.00027(3) -0.00002(3) Oa2x2 -0.00345(6) -0.00148(6) Oa2y2 -0.00040(3) 0.00018(3) Oa2z2 -0.00017(4) -0.00170(4) Obox1 -0.00651(5) 0.00427(5) Oboy1 -0.00102(3) -0.00574(3) Oboz1 0.00353(3) 0.00000(3) Obox2 0.00120(7) -0.00356(7) Oboy2 -0.00217(4) 0.00137(4) Oboz2 0.00030(4) -0.00214(4) Obmx1 -0.00072(6) 0.01015(6) Obmy1 -0.00146(4) -0.00076(3) Obmz1 0.00926(5) 0.00358(4) Obmx2 -0.00121(7) 0.00303(7) Obmy2 0.00187(4) -0.00139(4) Obmz2 -0.00205(5) 0.00227(5) Ocox1 0.00187(6) -0.01104(6) Ocoy1 0.00572(3) 0.00938(4) Ocoz1 0.00431(3) 0.00165(3) Ocox2 0.00158(7) -0.00208(7) Ocoy2 0.00273(4) -0.00026(4) Ocoz2 0.00008(4) -0.00154(4) Ocmx1 0.00022(6) 0.01317(6) Ocmy1 -0.00395(4) 0.01202(4) Ocmz1 0.00266(3) -0.00510(3) Ocmx2 -0.00341(7) -0.00226(7) Ocmy2 -0.00077(4) 0.00042(4) Ocmz2 -0.00147(4) -0.00018(4) Odox1 -0.00748(6) 0.00472(6) Odoy1 0.00140(3) -0.00941(3) Odoz1 -0.00115(3) -0.00041(3) Odox2 -0.00033(7) -0.00397(7) Odoy2 0.00023(4) 0.00073(4) Odoz2 0.00157(4) 0.00006(4) Odmx1 0.00741(6) 0.00146(6) Odmy1 0.00156(3) 0.00834(3) Odmz1 0.00140(3) -0.00111(3) Odmx2 0.00002(7) -0.00129(7) Odmy2 -0.00050(4) -0.00083(4) Odmz2 -0.00040(4) -0.00190(4) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin T1osiU111 0.00090(17) -0.00004(17) T1osiU221 0.0010(2) -0.00141(19) T1osiU331 -0.00089(19) 0.00008(19) T1osiU121 -0.00140(14) 0.00062(14) T1osiU131 0.00014(15) 0.00026(15) T1osiU231 -0.00073(14) -0.00015(14) T1osiU112 -0.0002(3) -0.0004(3) T1osiU222 0.0017(3) 0.0006(3) T1osiU332 0.0004(3) 0.0010(3) T1osiU122 -0.00059(19) 0.00030(19) T1osiU132 -0.0003(2) -0.0001(2) T1osiU232 0.00012(19) 0.00115(19) T1msiU111 -0.00107(17) -0.00012(16) T1msiU221 -0.00140(19) 0.00126(18) T1msiU331 -0.00030(18) 0.00029(17) T1msiU121 -0.00094(13) -0.00004(13) T1msiU131 -0.00023(14) 0.00004(14) T1msiU231 -0.00026(13) -0.00014(12) T1msiU112 0.0001(2) -0.0004(2) T1msiU222 0.0006(2) -0.0006(2) T1msiU332 -0.0001(3) -0.0008(3) T1msiU122 0.00069(18) -0.00035(18) T1msiU132 -0.0002(2) 0.0001(2) T1msiU232 -0.00046(18) 0.00065(17) T2osiU111 -0.00036(16) -0.00063(15) T2osiU221 0.00001(16) 0.00072(15) T2osiU331 0.00156(18) 0.00010(17) T2osiU121 -0.00022(12) -0.00059(12) T2osiU131 -0.00014(14) 0.00002(13) T2osiU231 -0.00118(12) -0.00023(11) T2osiU112 -0.0003(2) -0.0005(2) T2osiU222 0.0005(2) -0.0007(2) T2osiU332 0.0004(3) 0.0002(3) T2osiU122 -0.00009(17) -0.00009(17) T2osiU132 -0.0003(2) 0.0006(2) T2osiU232 -0.00075(17) 0.00029(17) T2msiU111 -0.00023(16) 0.00026(15) T2msiU221 -0.00132(17) 0.00020(16) T2msiU331 -0.00004(18) 0.00034(18) T2msiU121 0.00085(12) 0.00038(12) T2msiU131 -0.00016(14) -0.00002(13) T2msiU231 -0.00033(12) 0.00037(12) T2msiU112 -0.0003(2) -0.0004(2) T2msiU222 0.0004(2) -0.0014(2) T2msiU332 0.0007(3) -0.0005(3) T2msiU122 0.00012(17) 0.00031(17) T2msiU132 -0.0004(2) 0.0002(2) T2msiU232 0.00028(17) -0.00103(17) T1oalU111 0.00090(17) -0.00004(17) T1oalU221 0.0010(2) -0.00141(19) T1oalU331 -0.00089(19) 0.00008(19) T1oalU121 -0.00140(14) 0.00062(14) T1oalU131 0.00014(15) 0.00026(15) T1oalU231 -0.00073(14) -0.00015(14) T1oalU112 -0.0002(3) -0.0004(3) T1oalU222 0.0017(3) 0.0006(3) T1oalU332 0.0004(3) 0.0010(3) T1oalU122 -0.00059(19) 0.00030(19) T1oalU132 -0.0003(2) -0.0001(2) T1oalU232 0.00012(19) 0.00115(19) T1malU111 -0.00107(17) -0.00012(16) T1malU221 -0.00140(19) 0.00126(18) T1malU331 -0.00030(18) 0.00029(17) T1malU121 -0.00094(13) -0.00004(13) T1malU131 -0.00023(14) 0.00004(14) T1malU231 -0.00026(13) -0.00014(12) T1malU112 0.0001(2) -0.0004(2) T1malU222 0.0006(2) -0.0006(2) T1malU332 -0.0001(3) -0.0008(3) T1malU122 0.00069(18) -0.00035(18) T1malU132 -0.0002(2) 0.0001(2) T1malU232 -0.00046(18) 0.00065(17) T2oalU111 -0.00036(16) -0.00063(15) T2oalU221 0.00001(16) 0.00072(15) T2oalU331 0.00156(18) 0.00010(17) T2oalU121 -0.00022(12) -0.00059(12) T2oalU131 -0.00014(14) 0.00002(13) T2oalU231 -0.00118(12) -0.00023(11) T2oalU112 -0.0003(2) -0.0005(2) T2oalU222 0.0005(2) -0.0007(2) T2oalU332 0.0004(3) 0.0002(3) T2oalU122 -0.00009(17) -0.00009(17) T2oalU132 -0.0003(2) 0.0006(2) T2oalU232 -0.00075(17) 0.00029(17) T2malU111 -0.00023(16) 0.00026(15) T2malU221 -0.00132(17) 0.00020(16) T2malU331 -0.00004(18) 0.00034(18) T2malU121 0.00085(12) 0.00038(12) T2malU131 -0.00016(14) -0.00002(13) T2malU231 -0.00033(12) 0.00037(12) T2malU112 -0.0003(2) -0.0004(2) T2malU222 0.0004(2) -0.0014(2) T2malU332 0.0007(3) -0.0005(3) T2malU122 0.00012(17) 0.00031(17) T2malU132 -0.0004(2) 0.0002(2) T2malU232 0.00028(17) -0.00103(17) Oa1U111 -0.00348(19) 0.00761(19) Oa1U221 -0.0038(2) 0.00286(19) Oa1U331 -0.00033(16) 0.00133(16) Oa1U121 -0.00561(16) -0.00027(15) Oa1U131 -0.00116(15) 0.00300(15) Oa1U231 -0.00238(13) 0.00034(13) Oa1U112 0.0000(2) -0.0003(3) Oa1U222 0.0048(2) -0.0006(2) Oa1U332 -0.0012(2) 0.0002(2) Oa1U122 0.00266(18) -0.00119(18) Oa1U132 -0.00092(19) 0.0004(2) Oa1U232 0.00112(17) -0.00121(16) Oa2U111 0.00001(12) -0.00198(13) Oa2U221 0.00012(12) 0.00085(13) Oa2U331 0.00058(14) -0.00045(14) Oa2U121 -0.00205(10) -0.00045(10) Oa2U131 0.00045(10) -0.00048(11) Oa2U231 -0.00173(9) 0.00011(9) Oa2U112 -0.00107(19) -0.00032(18) Oa2U222 0.00048(17) 0.00107(16) Oa2U332 0.0000(2) -0.0004(2) Oa2U122 0.00067(13) 0.00014(13) Oa2U132 -0.00030(16) -0.00051(16) Oa2U232 -0.00010(13) 0.00041(13) OboU111 -0.00046(15) 0.00053(14) OboU221 -0.00128(15) -0.00027(14) OboU331 0.00243(18) 0.00025(17) OboU121 0.00254(11) 0.00006(11) OboU131 0.00113(13) 0.00064(13) OboU231 0.00058(12) 0.00060(11) OboU112 -0.0007(2) 0.0011(2) OboU222 0.00112(19) 0.00044(19) OboU332 0.0020(3) 0.0026(3) OboU122 -0.00127(15) 0.00073(15) OboU132 0.00014(19) 0.00269(19) OboU232 -0.00205(15) -0.00107(15) ObmU111 0.00280(17) 0.00263(17) ObmU221 -0.00193(17) 0.00219(17) ObmU331 -0.0002(3) 0.0066(2) ObmU121 -0.00036(13) 0.00225(13) ObmU131 0.00256(18) 0.00477(18) ObmU231 0.00145(16) 0.00134(15) ObmU112 -0.0010(2) -0.0005(2) ObmU222 -0.0010(2) -0.0024(2) ObmU332 0.0056(3) -0.0033(3) ObmU122 0.00018(17) 0.00142(16) ObmU132 0.0009(2) -0.0001(2) ObmU232 -0.00223(19) 0.00397(19) OcoU111 0.00187(15) 0.00044(15) OcoU221 0.00216(17) -0.00177(17) OcoU331 -0.00006(17) -0.00103(16) OcoU121 0.00026(12) 0.00203(12) OcoU131 0.00203(13) -0.00068(13) OcoU231 -0.00066(12) -0.00020(12) OcoU112 -0.0001(2) -0.0007(2) OcoU222 0.0006(2) 0.0038(2) OcoU332 -0.0001(2) 0.0003(2) OcoU122 -0.00090(16) 0.00081(15) OcoU132 -0.00069(18) -0.00101(17) OcoU232 -0.00049(15) 0.00230(15) OcmU111 -0.00374(16) 0.00060(16) OcmU221 0.00136(19) 0.00166(17) OcmU331 0.00028(17) 0.00054(17) OcmU121 -0.00003(13) 0.00107(12) OcmU131 0.00029(13) -0.00035(13) OcmU231 0.00067(13) -0.00028(12) OcmU112 0.0010(2) 0.0013(2) OcmU222 0.0035(2) -0.0006(2) OcmU332 0.0002(2) -0.0015(2) OcmU122 0.00295(16) 0.00131(16) OcmU132 -0.00169(18) 0.00057(18) OcmU232 -0.00230(16) 0.00194(16) OdoU111 -0.00061(15) 0.00021(14) OdoU221 -0.00213(16) 0.00107(16) OdoU331 -0.00033(15) 0.00008(15) OdoU121 0.00244(12) -0.00183(12) OdoU131 -0.00060(12) -0.00084(12) OdoU231 -0.00020(11) 0.00153(11) OdoU112 0.0000(2) -0.0024(2) OdoU222 0.0007(2) -0.00285(19) OdoU332 0.0006(2) 0.0003(2) OdoU122 0.00031(15) 0.00224(15) OdoU132 -0.00042(17) 0.00109(17) OdoU232 -0.00020(15) -0.00013(15) OdmU111 -0.00004(15) 0.00285(15) OdmU221 -0.00192(17) 0.00032(16) OdmU331 0.00116(17) -0.00027(16) OdmU121 -0.00044(12) 0.00017(12) OdmU131 -0.00042(13) -0.00111(12) OdmU231 -0.00214(12) -0.00012(11) OdmU112 -0.0001(2) 0.0007(2) OdmU222 0.0022(2) 0.0011(2) OdmU332 0.0017(3) -0.0005(2) OdmU122 0.00041(15) 0.00145(15) OdmU132 -0.00007(18) -0.00003(17) OdmU232 -0.00111(16) 0.00067(15) data_Volga_Blue_yellow _chemical_name_mineral Labradorite _chemical_formula_analytical 'An55 Ab42.2 Or2.8' _chemical_formula_sum 'Ca0.55 Na0.45 Al1.55 Si2.45 O8' _chemical_formula_weight 271 _chemical_compound_source 'Zhitomir Province, Ukraine' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1690(2) _cell_length_b 12.85370(10) _cell_length_c 14.2096(2) _cell_angle_alpha 93.6017(7) _cell_angle_beta 116.2891(10) _cell_angle_gamma 89.8247(14) _cell_volume 1334.56(4) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.060260 0.054400 -0.214700 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 1075 _exptl_absorpt_coefficient_mu 1.281 _exptl_crystal_description block _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 32770 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 30.52 _diffrn_reflns_theta_full 30.52 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.1111 _diffrn_reflns_av_unetI/netI 0.0326 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 _diffrn_radiation_probe x-ray _reflns_number_total 10151 _reflns_number_gt 4654 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0334 _refine_ls_wR_factor_gt 0.0904 _refine_ls_R_factor_all 0.0698 _refine_ls_wR_factor_ref 0.0978 _refine_ls_goodness_of_fit_ref 1.02 _refine_ls_goodness_of_fit_gt 1.45 _refine_ls_number_reflns 10151 _refine_ls_number_parameters 640 _refine_ls_number_constraints 251 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_shift/su_max 0.0470 _refine_ls_shift/su_mean 0.0014 _refine_diff_density_max 0.71 _refine_diff_density_min -0.54 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1na Na 0.2679(2) -0.0124(3) 0.0798(4) Uani 0.0240(6) 8 0.45 d ? ? ? M1ca Ca 0.2679(2) -0.0124(3) 0.0798(4) Uani 0.0240(6) 8 0.200(9) d ? ? ? M2ca Ca 0.2704(3) 0.0284(2) 0.04877(16) Uani 0.0226(6) 8 0.350(9) d ? ? ? T1osi Si 0.49389(4) 0.33579(2) -0.10687(2) Uani 0.00767(10) 8 0.395 d ? ? ? T1msi Si 0.50301(4) 0.31770(2) 0.11601(2) Uani 0.00770(10) 8 0.6937 d ? ? ? T2osi Si 0.68535(4) 0.10907(2) 0.15792(2) Uani 0.00753(10) 8 0.7026 d ? ? ? T2msi Si 0.18102(4) 0.37939(2) 0.17848(2) Uani 0.00761(10) 8 0.6587 d ? ? ? T1oal Al 0.49389(4) 0.33579(2) -0.10687(2) Uani 0.00767(10) 8 0.605 d ? ? ? T1mal Al 0.50301(4) 0.31770(2) 0.11601(2) Uani 0.00770(10) 8 0.3063 d ? ? ? T2oal Al 0.68535(4) 0.10907(2) 0.15792(2) Uani 0.00753(10) 8 0.2974 d ? ? ? T2mal Al 0.18102(4) 0.37939(2) 0.17848(2) Uani 0.00761(10) 8 0.3413 d ? ? ? Odm O 0.68947(11) 0.36701(6) 0.21598(6) Uani 0.0163(3) 8 1 d ? ? ? Oa2 O 0.58028(10) -0.00712(6) 0.13878(6) Uani 0.0108(2) 8 1 d ? ? ? Odo O 0.30110(10) 0.39275(6) 0.30843(6) Uani 0.0136(3) 8 1 d ? ? ? Oa1 O 0.49801(11) 0.37179(6) 0.01139(6) Uani 0.0154(3) 8 1 d ? ? ? Obm O 0.31645(11) 0.35296(6) 0.12292(7) Uani 0.0197(3) 8 1 d ? ? ? Obo O 0.81176(11) 0.10494(6) 0.09420(6) Uani 0.0143(3) 8 1 d ? ? ? Ocm O 0.51482(11) 0.18923(6) 0.10723(6) Uani 0.0145(3) 8 1 d ? ? ? Oco O 0.48674(11) 0.20788(6) -0.13966(6) Uani 0.0137(3) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1na Na 0.0093(4) 0.0404(13) 0.0186(9) -0.0020(5) 0.0057(4) -0.0202(8) M1ca Ca 0.0093(4) 0.0404(13) 0.0186(9) -0.0020(5) 0.0057(4) -0.0202(8) M2ca Ca 0.0146(6) 0.0282(12) 0.0191(8) 0.0054(6) 0.0037(5) -0.0111(8) T1osi Si 0.00990(14) 0.00835(14) 0.00568(12) -0.00085(10) 0.00439(10) -0.00045(10) T1msi Si 0.01046(14) 0.00848(13) 0.00499(12) 0.00334(10) 0.00438(10) -0.00105(10) T2osi Si 0.00964(14) 0.00509(12) 0.00798(13) 0.00099(10) 0.00425(10) -0.00148(10) T2msi Si 0.00967(14) 0.00633(13) 0.00746(13) 0.00104(10) 0.00445(10) -0.00017(10) T1oal Al 0.00990(14) 0.00835(14) 0.00568(12) -0.00085(10) 0.00439(10) -0.00045(10) T1mal Al 0.01046(14) 0.00848(13) 0.00499(12) 0.00334(10) 0.00438(10) -0.00105(10) T2oal Al 0.00964(14) 0.00509(12) 0.00798(13) 0.00099(10) 0.00425(10) -0.00148(10) T2mal Al 0.00967(14) 0.00633(13) 0.00746(13) 0.00104(10) 0.00445(10) -0.00017(10) Odm O 0.0166(4) 0.0128(4) 0.0125(3) 0.0018(3) 0.0008(3) -0.0037(3) Oa2 O 0.0144(4) 0.0087(3) 0.0093(3) 0.0006(3) 0.0053(3) -0.0001(3) Odo O 0.0150(4) 0.0118(4) 0.0097(3) 0.0002(3) 0.0017(3) 0.0000(3) Oa1 O 0.0238(4) 0.0175(4) 0.0081(3) 0.0018(3) 0.0100(3) 0.0015(3) Obm O 0.0182(4) 0.0164(4) 0.0294(5) 0.0018(3) 0.0156(4) -0.0039(3) Obo O 0.0165(4) 0.0105(3) 0.0193(4) -0.0009(3) 0.0114(3) -0.0017(3) Ocm O 0.0156(4) 0.0148(4) 0.0109(3) 0.0053(3) 0.0045(3) -0.0034(3) Oco O 0.0148(4) 0.0150(4) 0.0117(3) -0.0016(3) 0.0064(3) -0.0004(3) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1na 0.45 M1ca 0.200(9) M2ca 0.350(9) T1osi 0.395 T1msi 0.6937 T2osi 0.7026 T2msi 0.6587 T1oal 0.605 T1mal 0.3063 T2oal 0.2974 T2mal 0.3413 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1nao1 M1na 1 M1nao2 M1na 2 M1cao1 M1ca 1 M1cao2 M1ca 2 M2cao1 M2ca 1 M2cao2 M2ca 2 T1osio1 T1osi 1 T1osio2 T1osi 2 T1msio1 T1msi 1 T1msio2 T1msi 2 T2osio1 T2osi 1 T2osio2 T2osi 2 T2msio1 T2msi 1 T2msio2 T2msi 2 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1malo1 T1mal 1 T1malo2 T1mal 2 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2malo1 T2mal 1 T2malo2 T2mal 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1nao1 -0.024(2) 0.048(3) M1nao2 -0.081(5) 0.035(4) M1cao1 -0.116(8) 0.002(19) M1cao2 -0.034(13) 0.000(9) M2cao1 0.143(9) -0.042(19) M2cao2 0.119(13) -0.022(10) T1osio1 0.4201 -0.0093 T1osio2 0.0578 -0.0392 T1msio1 -0.3284 0.1961 T1msio2 -0.0333 0.0839 T2osio1 0.3013 -0.0247 T2osio2 -0.065 0.0116 T2msio1 0.3875 0.0714 T2msio2 -0.0972 -0.035 T1oalo1 -0.4201 0.0093 T1oalo2 -0.0578 0.0392 T1malo1 0.3284 -0.1961 T1malo2 0.0333 -0.0839 T2oalo1 -0.3013 0.0247 T2oalo2 0.065 -0.0116 T2malo1 -0.3875 -0.0714 T2malo2 0.0972 0.035 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1nax1 M1na x 1 M1nay1 M1na y 1 M1naz1 M1na z 1 M1nax2 M1na x 2 M1nay2 M1na y 2 M1naz2 M1na z 2 M1cax1 M1ca x 1 M1cay1 M1ca y 1 M1caz1 M1ca z 1 M1cax2 M1ca x 2 M1cay2 M1ca y 2 M1caz2 M1ca z 2 M2cax1 M2ca x 1 M2cay1 M2ca y 1 M2caz1 M2ca z 1 M2cax2 M2ca x 2 M2cay2 M2ca y 2 M2caz2 M2ca z 2 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.0022(3) 0.0012(4) M1nay1 0.0041(7) -0.0288(6) M1naz1 -0.0052(5) 0.0124(6) M1nax2 -0.0013(3) -0.0031(3) M1nay2 -0.0064(5) 0.0002(6) M1naz2 0.0039(4) -0.0003(4) M1cax1 -0.0022(3) 0.0012(4) M1cay1 0.0041(7) -0.0288(6) M1caz1 -0.0052(5) 0.0124(6) M1cax2 -0.0013(3) -0.0031(3) M1cay2 -0.0064(5) 0.0002(6) M1caz2 0.0039(4) -0.0003(4) M2cax1 -0.00484(19) 0.0012(5) M2cay1 -0.00267(15) -0.0064(3) M2caz1 0.00089(17) 0.0012(3) M2cax2 0.0012(5) -0.0008(3) M2cay2 0.0042(3) -0.0002(2) M2caz2 -0.0022(3) -0.00107(19) T1osix1 -0.00227(6) -0.00650(5) T1osiy1 0.00177(3) 0.00961(3) T1osiz1 0.00318(3) 0.00120(3) T1osix2 0.00018(10) -0.00258(10) T1osiy2 0.00118(5) 0.00040(5) T1osiz2 -0.00060(5) -0.00088(5) T1msix1 -0.00253(5) 0.00677(5) T1msiy1 -0.00089(3) 0.00892(3) T1msiz1 0.00280(3) -0.00109(3) T1msix2 0.00002(10) -0.00200(9) T1msiy2 0.00008(5) -0.00020(5) T1msiz2 -0.00040(5) -0.00037(5) T2osix1 -0.00422(5) 0.00228(5) T2osiy1 -0.00244(3) 0.00575(3) T2osiz1 0.00133(3) -0.00171(3) T2osix2 -0.00097(9) -0.00219(9) T2osiy2 -0.00011(5) 0.00019(5) T2osiz2 0.00059(5) -0.00099(5) T2msix1 -0.00225(5) 0.00481(5) T2msiy1 0.00236(3) -0.00701(3) T2msiz1 0.00274(3) -0.00010(3) T2msix2 -0.00121(10) -0.00227(9) T2msiy2 -0.00055(5) 0.00030(5) T2msiz2 0.00021(5) -0.00042(5) T1oalx1 -0.00227(6) -0.00650(5) T1oaly1 0.00177(3) 0.00961(3) T1oalz1 0.00318(3) 0.00120(3) T1oalx2 0.00018(10) -0.00258(10) T1oaly2 0.00118(5) 0.00040(5) T1oalz2 -0.00060(5) -0.00088(5) T1malx1 -0.00253(5) 0.00677(5) T1maly1 -0.00089(3) 0.00892(3) T1malz1 0.00280(3) -0.00109(3) T1malx2 0.00002(10) -0.00200(9) T1maly2 0.00008(5) -0.00020(5) T1malz2 -0.00040(5) -0.00037(5) T2oalx1 -0.00422(5) 0.00228(5) T2oaly1 -0.00244(3) 0.00575(3) T2oalz1 0.00133(3) -0.00171(3) T2oalx2 -0.00097(9) -0.00219(9) T2oaly2 -0.00011(5) 0.00019(5) T2oalz2 0.00059(5) -0.00099(5) T2malx1 -0.00225(5) 0.00481(5) T2maly1 0.00236(3) -0.00701(3) T2malz1 0.00274(3) -0.00010(3) T2malx2 -0.00121(10) -0.00227(9) T2maly2 -0.00055(5) 0.00030(5) T2malz2 0.00021(5) -0.00042(5) Odmx1 0.00782(13) 0.00166(13) Odmy1 0.00178(7) 0.00898(7) Odmz1 0.00141(7) -0.00128(7) Odmx2 0.0003(2) -0.0017(2) Odmy2 -0.00041(12) -0.00060(12) Odmz2 -0.00052(12) -0.00183(12) Oa2x1 -0.00291(12) -0.00464(12) Oa2y1 0.00076(7) 0.00826(7) Oa2z1 0.00002(6) -0.00008(6) Oa2x2 -0.0030(2) -0.0021(2) Oa2y2 -0.00035(11) 0.00041(11) Oa2z2 0.00028(11) -0.00163(12) Odox1 -0.00830(13) 0.00550(13) Odoy1 0.00164(7) -0.00980(7) Odoz1 -0.00097(7) -0.00027(7) Odox2 -0.0005(2) -0.0043(2) Odoy2 0.00032(12) 0.00094(12) Odoz2 0.00123(12) -0.00012(12) Oa1x1 -0.00976(14) -0.00250(14) Oa1y1 -0.00114(8) 0.01369(8) Oa1z1 -0.00160(7) 0.00157(7) Oa1x2 0.0020(2) -0.0033(2) Oa1y2 0.00142(13) -0.00079(13) Oa1z2 -0.00040(12) -0.00032(12) Obmx1 -0.00146(14) 0.01002(13) Obmy1 -0.00145(7) -0.00102(7) Obmz1 0.00980(8) 0.00359(8) Obmx2 -0.0006(2) 0.0013(2) Obmy2 0.00141(12) -0.00093(13) Obmz2 -0.00128(13) 0.00156(13) Obox1 -0.00667(13) 0.00502(13) Oboy1 -0.00112(7) -0.00616(7) Oboz1 0.00408(7) 0.00029(7) Obox2 0.0009(2) -0.0032(2) Oboy2 -0.00180(12) 0.00128(12) Oboz2 0.00040(12) -0.00171(13) Ocmx1 0.00074(14) 0.01282(13) Ocmy1 -0.00411(8) 0.01207(8) Ocmz1 0.00302(7) -0.00552(7) Ocmx2 -0.0030(2) -0.0025(2) Ocmy2 -0.00045(12) 0.00046(12) Ocmz2 -0.00128(12) 0.00001(12) Ocox1 0.00152(13) -0.01122(13) Ocoy1 0.00613(8) 0.00981(7) Ocoz1 0.00469(7) 0.00167(7) Ocox2 0.0012(2) -0.0025(2) Ocoy2 0.00230(13) 0.00004(12) Ocoz2 -0.00025(12) -0.00130(12) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id M1naU111 M1na U11 1 M1naU221 M1na U22 1 M1naU331 M1na U33 1 M1naU121 M1na U12 1 M1naU131 M1na U13 1 M1naU231 M1na U23 1 M1naU112 M1na U11 2 M1naU222 M1na U22 2 M1naU332 M1na U33 2 M1naU122 M1na U12 2 M1naU132 M1na U13 2 M1naU232 M1na U23 2 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M1caU112 M1ca U11 2 M1caU222 M1ca U22 2 M1caU332 M1ca U33 2 M1caU122 M1ca U12 2 M1caU132 M1ca U13 2 M1caU232 M1ca U23 2 M2caU111 M2ca U11 1 M2caU221 M2ca U22 1 M2caU331 M2ca U33 1 M2caU121 M2ca U12 1 M2caU131 M2ca U13 1 M2caU231 M2ca U23 1 M2caU112 M2ca U11 2 M2caU222 M2ca U22 2 M2caU332 M2ca U33 2 M2caU122 M2ca U12 2 M2caU132 M2ca U13 2 M2caU232 M2ca U23 2 T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0009(6) -0.0024(6) M1naU221 0.003(3) -0.0174(15) M1naU331 -0.0007(15) -0.0113(16) M1naU121 0.0033(8) -0.0055(8) M1naU131 -0.0014(6) 0.0017(6) M1naU231 0.0011(19) 0.0110(11) M1naU112 0.0017(9) 0.0003(8) M1naU222 0.017(2) 0.010(2) M1naU332 -0.0026(15) 0.0028(16) M1naU122 -0.0054(9) -0.0025(9) M1naU132 0.0026(8) 0.0006(8) M1naU232 0.0009(14) -0.0042(17) M1caU111 -0.0009(6) -0.0024(6) M1caU221 0.003(3) -0.0174(15) M1caU331 -0.0007(15) -0.0113(16) M1caU121 0.0033(8) -0.0055(8) M1caU131 -0.0014(6) 0.0017(6) M1caU231 0.0011(19) 0.0110(11) M1caU112 0.0017(9) 0.0003(8) M1caU222 0.017(2) 0.010(2) M1caU332 -0.0026(15) 0.0028(16) M1caU122 -0.0054(9) -0.0025(9) M1caU132 0.0026(8) 0.0006(8) M1caU232 0.0009(14) -0.0042(17) M2caU111 -0.0013(5) 0.0089(10) M2caU221 -0.0051(9) 0.035(2) M2caU331 -0.0053(7) 0.0205(15) M2caU121 -0.0007(4) 0.0062(9) M2caU131 0.0009(4) 0.0011(8) M2caU231 0.0046(6) -0.0171(15) M2caU112 -0.0100(12) -0.0015(11) M2caU222 -0.0191(17) -0.0059(13) M2caU332 -0.0132(12) -0.0084(11) M2caU122 -0.0002(9) 0.0005(8) M2caU132 -0.0026(9) -0.0001(8) M2caU232 0.0072(11) 0.0063(9) T1osiU111 0.0010(2) 0.0003(2) T1osiU221 0.00113(19) -0.00060(18) T1osiU331 -0.00074(17) 0.00028(17) T1osiU121 -0.00182(15) 0.00038(15) T1osiU131 0.00047(15) 0.00028(15) T1osiU231 -0.00096(14) -0.00031(14) T1osiU112 0.0005(4) -0.0002(4) T1osiU222 0.0028(3) -0.0006(3) T1osiU332 0.0009(3) -0.0002(3) T1osiU122 -0.0010(3) 0.0006(3) T1osiU132 0.0002(3) 0.0003(3) T1osiU232 -0.0004(2) 0.0000(3) T1msiU111 -0.0004(2) 0.00022(19) T1msiU221 -0.00092(19) 0.00139(17) T1msiU331 0.00012(16) 0.00050(16) T1msiU121 -0.00123(15) 0.00014(14) T1msiU131 0.00029(15) 0.00048(14) T1msiU231 -0.00040(14) 0.00007(13) T1msiU112 0.0009(4) 0.0007(4) T1msiU222 0.0032(3) 0.0002(3) T1msiU332 -0.0004(3) -0.0006(3) T1msiU122 0.0015(3) 0.0004(3) T1msiU132 -0.0002(3) 0.0002(3) T1msiU232 -0.0005(2) 0.0000(2) T2osiU111 -0.0003(2) -0.00066(19) T2osiU221 0.00005(17) 0.00034(16) T2osiU331 0.00146(17) -0.00037(16) T2osiU121 -0.00033(14) -0.00051(13) T2osiU131 0.00011(15) -0.00009(14) T2osiU231 -0.00107(13) -0.00047(13) T2osiU112 0.0000(4) 0.0002(4) T2osiU222 0.0010(3) 0.0005(3) T2osiU332 0.0010(3) 0.0003(3) T2osiU122 0.0000(3) 0.0003(3) T2osiU132 0.0001(3) 0.0003(3) T2osiU232 -0.0009(2) 0.0001(2) T2msiU111 0.0000(2) 0.00068(19) T2msiU221 -0.00094(17) -0.00030(17) T2msiU331 0.00018(17) 0.00035(16) T2msiU121 0.00094(14) 0.00017(14) T2msiU131 -0.00019(15) 0.00029(14) T2msiU231 -0.00014(13) 0.00041(13) T2msiU112 0.0002(4) 0.0007(4) T2msiU222 0.0017(3) -0.0002(3) T2msiU332 -0.0002(3) -0.0002(3) T2msiU122 -0.0001(3) 0.0001(3) T2msiU132 -0.0002(3) 0.0004(3) T2msiU232 0.0001(2) -0.0002(2) T1oalU111 0.0010(2) 0.0003(2) T1oalU221 0.00113(19) -0.00060(18) T1oalU331 -0.00074(17) 0.00028(17) T1oalU121 -0.00182(15) 0.00038(15) T1oalU131 0.00047(15) 0.00028(15) T1oalU231 -0.00096(14) -0.00031(14) T1oalU112 0.0005(4) -0.0002(4) T1oalU222 0.0028(3) -0.0006(3) T1oalU332 0.0009(3) -0.0002(3) T1oalU122 -0.0010(3) 0.0006(3) T1oalU132 0.0002(3) 0.0003(3) T1oalU232 -0.0004(2) 0.0000(3) T1malU111 -0.0004(2) 0.00022(19) T1malU221 -0.00092(19) 0.00139(17) T1malU331 0.00012(16) 0.00050(16) T1malU121 -0.00123(15) 0.00014(14) T1malU131 0.00029(15) 0.00048(14) T1malU231 -0.00040(14) 0.00007(13) T1malU112 0.0009(4) 0.0007(4) T1malU222 0.0032(3) 0.0002(3) T1malU332 -0.0004(3) -0.0006(3) T1malU122 0.0015(3) 0.0004(3) T1malU132 -0.0002(3) 0.0002(3) T1malU232 -0.0005(2) 0.0000(2) T2oalU111 -0.0003(2) -0.00066(19) T2oalU221 0.00005(17) 0.00034(16) T2oalU331 0.00146(17) -0.00037(16) T2oalU121 -0.00033(14) -0.00051(13) T2oalU131 0.00011(15) -0.00009(14) T2oalU231 -0.00107(13) -0.00047(13) T2oalU112 0.0000(4) 0.0002(4) T2oalU222 0.0010(3) 0.0005(3) T2oalU332 0.0010(3) 0.0003(3) T2oalU122 0.0000(3) 0.0003(3) T2oalU132 0.0001(3) 0.0003(3) T2oalU232 -0.0009(2) 0.0001(2) T2malU111 0.0000(2) 0.00068(19) T2malU221 -0.00094(17) -0.00030(17) T2malU331 0.00018(17) 0.00035(16) T2malU121 0.00094(14) 0.00017(14) T2malU131 -0.00019(15) 0.00029(14) T2malU231 -0.00014(13) 0.00041(13) T2malU112 0.0002(4) 0.0007(4) T2malU222 0.0017(3) -0.0002(3) T2malU332 -0.0002(3) -0.0002(3) T2malU122 -0.0001(3) 0.0001(3) T2malU132 -0.0002(3) 0.0004(3) T2malU232 0.0001(2) -0.0002(2) OdmU111 -0.0006(6) 0.0033(6) OdmU221 -0.0015(5) 0.0007(5) OdmU331 0.0006(5) 0.0003(5) OdmU121 -0.0012(4) 0.0003(4) OdmU131 -0.0009(4) -0.0009(4) OdmU231 -0.0022(4) -0.0008(4) OdmU112 -0.0008(10) 0.0009(10) OdmU222 0.0037(8) -0.0002(8) OdmU332 0.0003(9) -0.0024(9) OdmU122 -0.0004(7) -0.0002(7) OdmU132 -0.0010(7) -0.0006(7) OdmU232 -0.0012(7) 0.0002(7) Oa2U111 0.0001(5) -0.0023(5) Oa2U221 -0.0001(4) 0.0004(4) Oa2U331 0.0002(4) 0.0001(4) Oa2U121 -0.0021(4) -0.0004(4) Oa2U131 0.0003(4) -0.0005(4) Oa2U231 -0.0019(3) -0.0002(3) Oa2U112 -0.0012(9) -0.0004(10) Oa2U222 0.0007(8) 0.0009(8) Oa2U332 0.0003(8) -0.0012(8) Oa2U122 0.0001(7) 0.0011(7) Oa2U132 -0.0001(7) -0.0011(7) Oa2U232 -0.0004(6) 0.0004(6) OdoU111 -0.0010(5) 0.0007(5) OdoU221 -0.0020(5) 0.0010(5) OdoU331 -0.0003(4) 0.0003(4) OdoU121 0.0023(4) -0.0019(4) OdoU131 -0.0012(4) -0.0002(4) OdoU231 -0.0002(4) 0.0011(4) OdoU112 0.0002(10) -0.0016(10) OdoU222 0.0026(8) -0.0028(8) OdoU332 -0.0003(8) 0.0010(8) OdoU122 -0.0004(7) 0.0010(7) OdoU132 -0.0013(7) 0.0016(7) OdoU232 -0.0008(7) -0.0006(6) Oa1U111 -0.0034(6) 0.0065(6) Oa1U221 -0.0043(6) 0.0023(5) Oa1U331 0.0001(4) 0.0003(4) Oa1U121 -0.0060(5) -0.0005(4) Oa1U131 -0.0010(4) 0.0018(4) Oa1U231 -0.0026(4) 0.0003(4) Oa1U112 0.0016(10) -0.0004(11) Oa1U222 0.0061(9) 0.0000(8) Oa1U332 -0.0005(8) 0.0004(8) Oa1U122 0.0012(7) 0.0011(7) Oa1U132 -0.0001(7) 0.0008(8) Oa1U232 0.0011(6) -0.0006(6) ObmU111 0.0028(6) 0.0036(6) ObmU221 -0.0025(5) 0.0027(5) ObmU331 0.0014(6) 0.0088(6) ObmU121 -0.0003(4) 0.0012(4) ObmU131 0.0029(5) 0.0069(5) ObmU231 0.0015(4) 0.0011(4) ObmU112 0.0002(11) -0.0003(10) ObmU222 -0.0013(9) -0.0013(9) ObmU332 0.0008(10) -0.0045(10) ObmU122 0.0007(8) 0.0016(7) ObmU132 -0.0002(9) -0.0012(8) ObmU232 -0.0011(8) 0.0038(7) OboU111 0.0001(5) 0.0003(5) OboU221 -0.0016(5) 0.0003(5) OboU331 0.0027(5) 0.0003(5) OboU121 0.0032(4) 0.0004(4) OboU131 0.0014(4) 0.0006(4) OboU231 0.0009(4) 0.0005(4) OboU112 -0.0005(10) 0.0010(10) OboU222 0.0016(8) 0.0004(8) OboU332 0.0006(9) 0.0032(9) OboU122 -0.0021(7) 0.0002(7) OboU132 0.0003(8) 0.0023(8) OboU232 -0.0021(7) -0.0010(7) OcmU111 -0.0042(6) 0.0005(5) OcmU221 0.0023(6) 0.0019(5) OcmU331 -0.0005(5) 0.0001(4) OcmU121 0.0000(4) 0.0016(4) OcmU131 0.0000(4) -0.0006(4) OcmU231 0.0009(4) 0.0001(4) OcmU112 0.0023(9) 0.0012(10) OcmU222 0.0027(8) 0.0022(8) OcmU332 0.0006(8) -0.0003(8) OcmU122 0.0024(7) 0.0015(7) OcmU132 -0.0012(7) 0.0005(7) OcmU232 -0.0021(6) 0.0012(6) OcoU111 0.0021(5) 0.0005(5) OcoU221 0.0032(5) -0.0029(5) OcoU331 0.0002(5) -0.0001(5) OcoU121 0.0002(4) 0.0014(4) OcoU131 0.0018(4) -0.0010(4) OcoU231 -0.0005(4) -0.0003(4) OcoU112 0.0002(10) 0.0014(10) OcoU222 0.0008(8) 0.0008(9) OcoU332 -0.0008(8) 0.0007(8) OcoU122 -0.0033(7) 0.0012(7) OcoU132 -0.0011(7) 0.0007(7) OcoU232 -0.0017(7) 0.0016(7) data_89GM97 _chemical_name_mineral Labradorite _chemical_formula_analytical 'An57 Ab40.5 Or2.5' _chemical_formula_sum 'Ca0.57 Na0.43 Al1.57 Si2.43 O8' _chemical_formula_weight 271.3 _chemical_compound_source 'Duluth, MN, USA' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1742(3) _cell_length_b 12.8639(2) _cell_length_c 14.2056(4) _cell_angle_alpha 93.4852(10) _cell_angle_beta 116.1830(12) _cell_angle_gamma 90.086(3) _cell_volume 1337.33(7) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.035690 0.062230 -0.155820 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 1076 _exptl_absorpt_coefficient_mu 1.291 _exptl_crystal_description block _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 32224 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 30.52 _diffrn_reflns_theta_full 30.52 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0471 _diffrn_reflns_av_unetI/netI 0.0201 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_radiation_probe x-ray _reflns_number_total 10156 _reflns_number_gt 5174 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0319 _refine_ls_wR_factor_gt 0.0962 _refine_ls_R_factor_all 0.0617 _refine_ls_wR_factor_ref 0.1032 _refine_ls_goodness_of_fit_ref 1.19 _refine_ls_goodness_of_fit_gt 1.61 _refine_ls_number_reflns 10156 _refine_ls_number_parameters 640 _refine_ls_number_constraints 251 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_shift/su_max 0.0479 _refine_ls_shift/su_mean 0.0050 _refine_diff_density_max 0.65 _refine_diff_density_min -0.51 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1na Na 0.26733(17) -0.0126(5) 0.0809(4) Uani 0.0355(8) 8 0.43 d ? ? ? M1ca Ca 0.26733(17) -0.0126(5) 0.0809(4) Uani 0.0355(8) 8 0.157(7) d ? ? ? M2ca Ca 0.27168(13) 0.02922(9) 0.04881(11) Uani 0.0235(3) 8 0.413(7) d ? ? ? T1osi Si 0.49399(3) 0.335834(19) -0.107278(19) Uani 0.01035(9) 8 0.4365 d ? ? ? T1msi Si 0.50305(3) 0.317133(19) 0.115816(18) Uani 0.01054(9) 8 0.6699 d ? ? ? T2osi Si 0.68551(3) 0.109170(19) 0.158599(19) Uani 0.01048(9) 8 0.686 d ? ? ? T2msi Si 0.18175(3) 0.379182(19) 0.178577(18) Uani 0.01021(9) 8 0.6375 d ? ? ? T1oal Al 0.49399(3) 0.335834(19) -0.107278(19) Uani 0.01035(9) 8 0.5635 d ? ? ? T1mal Al 0.50305(3) 0.317133(19) 0.115816(18) Uani 0.01054(9) 8 0.3301 d ? ? ? T2oal Al 0.68551(3) 0.109170(19) 0.158599(19) Uani 0.01048(9) 8 0.314 d ? ? ? T2mal Al 0.18175(3) 0.379182(19) 0.178577(18) Uani 0.01021(9) 8 0.3625 d ? ? ? Odm O 0.68986(10) 0.36669(6) 0.21552(6) Uani 0.0229(3) 8 1 d ? ? ? Oa2 O 0.58097(9) -0.00753(5) 0.13920(5) Uani 0.0152(2) 8 1 d ? ? ? Odo O 0.30206(9) 0.39265(6) 0.30833(5) Uani 0.0191(2) 8 1 d ? ? ? Oa1 O 0.49779(10) 0.37116(6) 0.01061(5) Uani 0.0206(3) 8 1 d ? ? ? Obm O 0.31655(10) 0.35351(6) 0.12216(6) Uani 0.0260(3) 8 1 d ? ? ? Obo O 0.81245(10) 0.10511(6) 0.09454(6) Uani 0.0200(3) 8 1 d ? ? ? Ocm O 0.51374(9) 0.18815(6) 0.10740(5) Uani 0.0204(2) 8 1 d ? ? ? Oco O 0.48633(10) 0.20879(6) -0.14011(5) Uani 0.0196(2) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1na Na 0.0099(4) 0.0648(18) 0.0266(11) -0.0066(5) 0.0070(4) -0.0264(12) M1ca Ca 0.0099(4) 0.0648(18) 0.0266(11) -0.0066(5) 0.0070(4) -0.0264(12) M2ca Ca 0.0136(3) 0.0299(6) 0.0209(4) 0.0059(3) 0.0030(3) -0.0072(4) T1osi Si 0.01009(12) 0.01258(13) 0.00826(12) -0.00199(9) 0.00389(9) 0.00139(9) T1msi Si 0.01065(12) 0.01311(12) 0.00767(11) 0.00368(9) 0.00380(9) 0.00134(9) T2osi Si 0.00985(12) 0.00943(12) 0.01115(12) 0.00059(9) 0.00370(9) 0.00079(9) T2msi Si 0.00964(12) 0.01011(12) 0.01037(12) 0.00082(9) 0.00376(9) 0.00222(9) T1oal Al 0.01009(12) 0.01258(13) 0.00826(12) -0.00199(9) 0.00389(9) 0.00139(9) T1mal Al 0.01065(12) 0.01311(12) 0.00767(11) 0.00368(9) 0.00380(9) 0.00134(9) T2oal Al 0.00985(12) 0.00943(12) 0.01115(12) 0.00059(9) 0.00370(9) 0.00079(9) T2mal Al 0.00964(12) 0.01011(12) 0.01037(12) 0.00082(9) 0.00376(9) 0.00222(9) Odm O 0.0199(4) 0.0228(4) 0.0160(3) 0.0014(3) -0.0006(3) -0.0019(3) Oa2 O 0.0148(3) 0.0128(3) 0.0161(3) 0.0003(2) 0.0049(2) 0.0033(2) Odo O 0.0185(3) 0.0199(3) 0.0128(3) 0.0006(3) 0.0012(3) 0.0026(2) Oa1 O 0.0274(4) 0.0257(4) 0.0118(3) 0.0023(3) 0.0112(3) 0.0043(3) Obm O 0.0208(4) 0.0266(4) 0.0361(4) 0.0028(3) 0.0180(3) -0.0010(3) Obo O 0.0191(3) 0.0189(3) 0.0254(4) -0.0027(3) 0.0132(3) -0.0003(3) Ocm O 0.0187(3) 0.0197(3) 0.0181(3) 0.0066(3) 0.0040(3) -0.0007(3) Oco O 0.0191(3) 0.0197(3) 0.0201(3) -0.0033(3) 0.0087(3) 0.0014(3) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1na 0.43 M1ca 0.157(7) M2ca 0.413(7) T1osi 0.4365 T1msi 0.6699 T2osi 0.686 T2msi 0.6375 T1oal 0.5635 T1mal 0.3301 T2oal 0.314 T2mal 0.3625 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1nao1 M1na 1 M1nao2 M1na 2 M1cao1 M1ca 1 M1cao2 M1ca 2 M2cao1 M2ca 1 M2cao2 M2ca 2 T1osio1 T1osi 1 T1osio2 T1osi 2 T1msio1 T1msi 1 T1msio2 T1msi 2 T2osio1 T2osi 1 T2osio2 T2osi 2 T2msio1 T2msi 1 T2msio2 T2msi 2 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1malo1 T1mal 1 T1malo2 T1mal 2 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2malo1 T2mal 1 T2malo2 T2mal 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1nao1 -0.0395(18) 0.044(2) M1nao2 -0.062(3) 0.014(3) M1cao1 -0.062(7) 0.045(13) M1cao2 0.048(9) 0.005(8) M2cao1 0.105(7) -0.084(13) M2cao2 0.016(9) -0.017(8) T1osio1 0.3954 0.0072 T1osio2 0.0243 -0.0144 T1msio1 -0.3344 0.1271 T1msio2 -0.0325 0.0407 T2osio1 0.2944 -0.0061 T2osio2 -0.0481 0.0041 T2msio1 0.3592 0.0383 T2msio2 -0.0638 -0.0135 T1oalo1 -0.3954 -0.0072 T1oalo2 -0.0243 0.0144 T1malo1 0.3344 -0.1271 T1malo2 0.0325 -0.0407 T2oalo1 -0.2944 0.0061 T2oalo2 0.0481 -0.0041 T2malo1 -0.3592 -0.0383 T2malo2 0.0638 0.0135 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1nax1 M1na x 1 M1nay1 M1na y 1 M1naz1 M1na z 1 M1nax2 M1na x 2 M1nay2 M1na y 2 M1naz2 M1na z 2 M1cax1 M1ca x 1 M1cay1 M1ca y 1 M1caz1 M1ca z 1 M1cax2 M1ca x 2 M1cay2 M1ca y 2 M1caz2 M1ca z 2 M2cax1 M2ca x 1 M2cay1 M2ca y 1 M2caz1 M2ca z 1 M2cax2 M2ca x 2 M2cay2 M2ca y 2 M2caz2 M2ca z 2 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.00169(18) 0.0021(3) M1nay1 0.0060(6) -0.0194(9) M1naz1 -0.0051(4) 0.0069(6) M1nax2 -0.0014(2) -0.0036(2) M1nay2 0.0007(6) -0.0007(5) M1naz2 -0.0004(4) -0.0005(4) M1cax1 -0.00169(18) 0.0021(3) M1cay1 0.0060(6) -0.0194(9) M1caz1 -0.0051(4) 0.0069(6) M1cax2 -0.0014(2) -0.0036(2) M1cay2 0.0007(6) -0.0007(5) M1caz2 -0.0004(4) -0.0005(4) M2cax1 -0.00383(13) 0.0007(2) M2cay1 -0.00195(9) -0.00308(16) M2caz1 0.00033(12) -0.0007(2) M2cax2 0.0008(2) -0.0028(2) M2cay2 0.00254(16) 0.00079(16) M2caz2 -0.00241(19) -0.00074(17) T1osix1 -0.00213(4) -0.00450(4) T1osiy1 0.00190(2) 0.00678(2) T1osiz1 0.00312(2) 0.00070(2) T1osix2 0.00033(5) -0.00358(6) T1osiy2 0.00092(4) 0.00046(4) T1osiz2 -0.00047(4) -0.00077(4) T1msix1 -0.00253(4) 0.00465(4) T1msiy1 -0.00106(2) 0.00621(2) T1msiz1 0.00264(2) -0.00076(2) T1msix2 -0.00015(6) -0.00321(6) T1msiy2 0.00011(4) 0.00008(4) T1msiz2 -0.00028(4) -0.00051(4) T2osix1 -0.00403(4) 0.00168(4) T2osiy1 -0.00246(2) 0.00413(2) T2osiz1 0.00089(2) -0.00130(2) T2osix2 -0.00087(5) -0.00325(5) T2osiy2 -0.00003(4) 0.00037(4) T2osiz2 0.00027(4) -0.00076(4) T2msix1 -0.00278(4) 0.00305(4) T2msiy1 0.00244(2) -0.00494(2) T2msiz1 0.00226(2) 0.00010(2) T2msix2 -0.00104(5) -0.00320(5) T2msiy2 -0.00027(4) 0.00040(4) T2msiz2 0.00021(4) -0.00049(4) T1oalx1 -0.00213(4) -0.00450(4) T1oaly1 0.00190(2) 0.00678(2) T1oalz1 0.00312(2) 0.00070(2) T1oalx2 0.00033(5) -0.00358(6) T1oaly2 0.00092(4) 0.00046(4) T1oalz2 -0.00047(4) -0.00077(4) T1malx1 -0.00253(4) 0.00465(4) T1maly1 -0.00106(2) 0.00621(2) T1malz1 0.00264(2) -0.00076(2) T1malx2 -0.00015(6) -0.00321(6) T1maly2 0.00011(4) 0.00008(4) T1malz2 -0.00028(4) -0.00051(4) T2oalx1 -0.00403(4) 0.00168(4) T2oaly1 -0.00246(2) 0.00413(2) T2oalz1 0.00089(2) -0.00130(2) T2oalx2 -0.00087(5) -0.00325(5) T2oaly2 -0.00003(4) 0.00037(4) T2oalz2 0.00027(4) -0.00076(4) T2malx1 -0.00278(4) 0.00305(4) T2maly1 0.00244(2) -0.00494(2) T2malz1 0.00226(2) 0.00010(2) T2malx2 -0.00104(5) -0.00320(5) T2maly2 -0.00027(4) 0.00040(4) T2malz2 0.00021(4) -0.00049(4) Odmx1 0.00650(10) 0.00136(10) Odmy1 0.00197(6) 0.00653(6) Odmz1 0.00200(5) -0.00108(5) Odmx2 0.00042(13) -0.00307(13) Odmy2 -0.00044(9) -0.00027(9) Odmz2 -0.00039(9) -0.00110(8) Oa2x1 -0.00214(9) -0.00261(9) Oa2y1 0.00044(5) 0.00587(5) Oa2z1 -0.00018(5) -0.00001(5) Oa2x2 -0.00242(12) -0.00320(12) Oa2y2 -0.00021(8) 0.00044(8) Oa2z2 0.00022(8) -0.00121(8) Odox1 -0.00725(9) 0.00319(9) Odoy1 0.00158(5) -0.00693(6) Odoz1 -0.00128(5) 0.00008(5) Odox2 -0.00063(13) -0.00427(13) Odoy2 0.00052(8) 0.00079(8) Odoz2 0.00102(8) -0.00030(8) Oa1x1 -0.00773(10) -0.00169(10) Oa1y1 -0.00086(6) 0.00954(6) Oa1z1 -0.00149(5) 0.00082(5) Oa1x2 0.00117(14) -0.00378(13) Oa1y2 0.00116(9) -0.00014(9) Oa1z2 -0.00027(9) -0.00054(8) Obmx1 -0.00329(10) 0.00657(10) Obmy1 -0.00093(6) -0.00085(6) Obmz1 0.00755(6) 0.00245(6) Obmx2 -0.00060(13) -0.00184(13) Obmy2 0.00101(9) -0.00023(9) Obmz2 -0.00048(9) 0.00050(9) Obox1 -0.00725(9) 0.00333(10) Oboy1 -0.00073(5) -0.00428(6) Oboz1 0.00283(5) 0.00005(5) Obox2 -0.00013(13) -0.00388(13) Oboy2 -0.00155(8) 0.00087(8) Oboz2 -0.00019(9) -0.00107(9) Ocmx1 0.00013(10) 0.00939(10) Ocmy1 -0.00445(6) 0.00829(6) Ocmz1 0.00312(5) -0.00369(5) Ocmx2 -0.00225(13) -0.00373(13) Ocmy2 -0.00030(8) 0.00070(8) Ocmz2 -0.00106(8) -0.00035(9) Ocox1 0.00100(9) -0.00745(10) Ocoy1 0.00587(6) 0.00692(6) Ocoz1 0.00481(5) 0.00108(5) Ocox2 0.00090(13) -0.00326(13) Ocoy2 0.00169(9) 0.00020(8) Ocoz2 -0.00042(8) -0.00084(9) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id M1naU111 M1na U11 1 M1naU221 M1na U22 1 M1naU331 M1na U33 1 M1naU121 M1na U12 1 M1naU131 M1na U13 1 M1naU231 M1na U23 1 M1naU112 M1na U11 2 M1naU222 M1na U22 2 M1naU332 M1na U33 2 M1naU122 M1na U12 2 M1naU132 M1na U13 2 M1naU232 M1na U23 2 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M1caU112 M1ca U11 2 M1caU222 M1ca U22 2 M1caU332 M1ca U33 2 M1caU122 M1ca U12 2 M1caU132 M1ca U13 2 M1caU232 M1ca U23 2 M2caU111 M2ca U11 1 M2caU221 M2ca U22 1 M2caU331 M2ca U33 1 M2caU121 M2ca U12 1 M2caU131 M2ca U13 1 M2caU231 M2ca U23 1 M2caU112 M2ca U11 2 M2caU222 M2ca U22 2 M2caU332 M2ca U33 2 M2caU122 M2ca U12 2 M2caU132 M2ca U13 2 M2caU232 M2ca U23 2 T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0015(4) -0.0006(5) M1naU221 0.011(2) -0.020(3) M1naU331 0.0018(13) -0.0055(18) M1naU121 0.0020(6) -0.0032(8) M1naU131 -0.0015(5) 0.0012(6) M1naU231 -0.0041(15) 0.0089(19) M1naU112 -0.0007(6) 0.0019(6) M1naU222 0.020(3) 0.008(2) M1naU332 0.0010(16) 0.0031(16) M1naU122 -0.0028(8) -0.0020(8) M1naU132 0.0005(7) 0.0010(6) M1naU232 -0.0055(17) -0.0030(16) M1caU111 -0.0015(4) -0.0006(5) M1caU221 0.011(2) -0.020(3) M1caU331 0.0018(13) -0.0055(18) M1caU121 0.0020(6) -0.0032(8) M1caU131 -0.0015(5) 0.0012(6) M1caU231 -0.0041(15) 0.0089(19) M1caU112 -0.0007(6) 0.0019(6) M1caU222 0.020(3) 0.008(2) M1caU332 0.0010(16) 0.0031(16) M1caU122 -0.0028(8) -0.0020(8) M1caU132 0.0005(7) 0.0010(6) M1caU232 -0.0055(17) -0.0030(16) M2caU111 -0.0020(3) 0.0045(4) M2caU221 -0.0048(6) 0.0159(9) M2caU331 -0.0044(5) 0.0071(7) M2caU121 -0.0008(3) 0.0034(4) M2caU131 -0.0001(3) 0.0002(4) M2caU231 0.0026(3) -0.0048(5) M2caU112 -0.0055(5) -0.0022(5) M2caU222 -0.0145(10) -0.0036(10) M2caU332 -0.0122(8) -0.0031(8) M2caU122 -0.0018(5) -0.0005(5) M2caU132 -0.0006(5) 0.0002(5) M2caU232 0.0050(6) 0.0026(6) T1osiU111 0.00068(14) 0.00047(14) T1osiU221 0.00158(14) -0.00062(15) T1osiU331 -0.00048(13) 0.00023(13) T1osiU121 -0.00079(11) 0.00028(11) T1osiU131 0.00011(11) 0.00011(11) T1osiU231 -0.00018(11) 0.00005(11) T1osiU112 -0.0004(2) -0.0002(2) T1osiU222 0.0004(3) -0.0008(3) T1osiU332 -0.0005(3) -0.0004(3) T1osiU122 -0.00067(18) 0.00041(18) T1osiU132 -0.00018(18) 0.00035(18) T1osiU232 -0.0004(2) 0.0000(2) T1msiU111 -0.00001(14) 0.00033(14) T1msiU221 -0.00059(14) 0.00127(14) T1msiU331 0.00004(12) 0.00018(12) T1msiU121 -0.00053(11) 0.00025(11) T1msiU131 0.00031(11) 0.00036(11) T1msiU231 -0.00010(11) 0.00016(10) T1msiU112 0.0001(2) 0.0004(2) T1msiU222 0.0006(3) 0.0002(3) T1msiU332 -0.0005(2) -0.0002(3) T1msiU122 0.00021(18) 0.00054(18) T1msiU132 0.00006(18) -0.00021(18) T1msiU232 -0.00038(19) -0.0001(2) T2osiU111 -0.00001(14) -0.00047(13) T2osiU221 -0.00016(13) 0.00029(13) T2osiU331 0.00081(13) -0.00027(12) T2osiU121 -0.00001(11) -0.00017(11) T2osiU131 0.00012(11) -0.00006(11) T2osiU231 -0.00076(10) -0.00034(10) T2osiU112 -0.0005(2) 0.0003(2) T2osiU222 -0.0004(2) 0.0001(2) T2osiU332 0.0001(3) -0.0003(3) T2osiU122 -0.00053(18) 0.00011(18) T2osiU132 -0.00013(18) 0.00005(18) T2osiU232 -0.00065(19) -0.00019(20) T2msiU111 0.00051(14) 0.00053(13) T2msiU221 -0.00058(13) -0.00047(13) T2msiU331 0.00048(13) 0.00000(12) T2msiU121 0.00040(11) -0.00002(11) T2msiU131 -0.00002(11) 0.00020(11) T2msiU231 -0.00012(10) 0.00020(10) T2msiU112 -0.0005(2) 0.0003(2) T2msiU222 0.0000(2) 0.0002(2) T2msiU332 -0.0001(3) 0.0000(3) T2msiU122 -0.00032(18) -0.00019(18) T2msiU132 0.00010(18) 0.00011(18) T2msiU232 -0.00001(19) -0.00011(19) T1oalU111 0.00068(14) 0.00047(14) T1oalU221 0.00158(14) -0.00062(15) T1oalU331 -0.00048(13) 0.00023(13) T1oalU121 -0.00079(11) 0.00028(11) T1oalU131 0.00011(11) 0.00011(11) T1oalU231 -0.00018(11) 0.00005(11) T1oalU112 -0.0004(2) -0.0002(2) T1oalU222 0.0004(3) -0.0008(3) T1oalU332 -0.0005(3) -0.0004(3) T1oalU122 -0.00067(18) 0.00041(18) T1oalU132 -0.00018(18) 0.00035(18) T1oalU232 -0.0004(2) 0.0000(2) T1malU111 -0.00001(14) 0.00033(14) T1malU221 -0.00059(14) 0.00127(14) T1malU331 0.00004(12) 0.00018(12) T1malU121 -0.00053(11) 0.00025(11) T1malU131 0.00031(11) 0.00036(11) T1malU231 -0.00010(11) 0.00016(10) T1malU112 0.0001(2) 0.0004(2) T1malU222 0.0006(3) 0.0002(3) T1malU332 -0.0005(2) -0.0002(3) T1malU122 0.00021(18) 0.00054(18) T1malU132 0.00006(18) -0.00021(18) T1malU232 -0.00038(19) -0.0001(2) T2oalU111 -0.00001(14) -0.00047(13) T2oalU221 -0.00016(13) 0.00029(13) T2oalU331 0.00081(13) -0.00027(12) T2oalU121 -0.00001(11) -0.00017(11) T2oalU131 0.00012(11) -0.00006(11) T2oalU231 -0.00076(10) -0.00034(10) T2oalU112 -0.0005(2) 0.0003(2) T2oalU222 -0.0004(2) 0.0001(2) T2oalU332 0.0001(3) -0.0003(3) T2oalU122 -0.00053(18) 0.00011(18) T2oalU132 -0.00013(18) 0.00005(18) T2oalU232 -0.00065(19) -0.00019(20) T2malU111 0.00051(14) 0.00053(13) T2malU221 -0.00058(13) -0.00047(13) T2malU331 0.00048(13) 0.00000(12) T2malU121 0.00040(11) -0.00002(11) T2malU131 -0.00002(11) 0.00020(11) T2malU231 -0.00012(10) 0.00020(10) T2malU112 -0.0005(2) 0.0003(2) T2malU222 0.0000(2) 0.0002(2) T2malU332 -0.0001(3) 0.0000(3) T2malU122 -0.00032(18) -0.00019(18) T2malU132 0.00010(18) 0.00011(18) T2malU232 -0.00001(19) -0.00011(19) OdmU111 -0.0010(4) 0.0022(4) OdmU221 -0.0025(4) 0.0009(4) OdmU331 0.0000(4) 0.0005(4) OdmU121 -0.0007(3) 0.0004(3) OdmU131 0.0003(3) -0.0011(3) OdmU231 -0.0010(3) -0.0013(3) OdmU112 -0.0010(6) 0.0007(6) OdmU222 0.0005(7) 0.0000(7) OdmU332 0.0005(7) -0.0021(7) OdmU122 0.0004(5) -0.0004(5) OdmU132 -0.0002(5) 0.0013(5) OdmU232 -0.0007(5) 0.0004(5) Oa2U111 -0.0003(4) -0.0023(4) Oa2U221 -0.0004(3) 0.0016(4) Oa2U331 0.0002(3) 0.0000(3) Oa2U121 -0.0020(3) -0.0002(3) Oa2U131 0.0000(3) -0.0004(3) Oa2U231 -0.0019(3) 0.0003(3) Oa2U112 -0.0016(5) 0.0012(5) Oa2U222 -0.0012(6) -0.0002(6) Oa2U332 -0.0007(7) -0.0010(7) Oa2U122 0.0004(4) 0.0001(5) Oa2U132 -0.0001(5) -0.0002(5) Oa2U232 0.0002(5) 0.0007(5) OdoU111 0.0001(4) 0.0008(4) OdoU221 -0.0026(4) 0.0015(4) OdoU331 0.0002(3) -0.0003(3) OdoU121 0.0012(3) -0.0015(3) OdoU131 -0.0010(3) 0.0005(3) OdoU231 -0.0005(3) 0.0007(3) OdoU112 -0.0013(5) -0.0015(6) OdoU222 0.0005(7) -0.0016(7) OdoU332 -0.0013(7) 0.0010(7) OdoU122 -0.0004(5) 0.0005(5) OdoU132 -0.0010(5) 0.0006(5) OdoU232 0.0007(5) 0.0001(5) Oa1U111 -0.0019(4) 0.0043(4) Oa1U221 -0.0026(4) 0.0014(4) Oa1U331 -0.0003(3) 0.0013(3) Oa1U121 -0.0038(3) 0.0002(3) Oa1U131 -0.0008(3) 0.0016(3) Oa1U231 -0.0022(3) 0.0007(3) Oa1U112 -0.0013(6) -0.0007(6) Oa1U222 0.0004(7) 0.0003(7) Oa1U332 -0.0010(7) 0.0009(7) Oa1U122 -0.0003(5) 0.0008(5) Oa1U132 -0.0002(5) -0.0004(5) Oa1U232 0.0007(5) -0.0002(5) ObmU111 0.0032(4) 0.0026(4) ObmU221 -0.0015(4) 0.0034(4) ObmU331 0.0030(5) 0.0067(5) ObmU121 -0.0008(3) 0.0004(3) ObmU131 0.0028(4) 0.0053(4) ObmU231 -0.0001(4) 0.0005(4) ObmU112 -0.0006(6) 0.0008(6) ObmU222 -0.0020(8) -0.0012(7) ObmU332 0.0010(8) -0.0010(8) ObmU122 -0.0006(5) 0.0004(5) ObmU132 0.0001(6) 0.0007(6) ObmU232 -0.0007(6) 0.0021(6) OboU111 0.0004(4) 0.0002(4) OboU221 -0.0012(4) -0.0005(4) OboU331 0.0019(4) 0.0001(4) OboU121 0.0026(3) -0.0002(3) OboU131 0.0010(3) 0.0008(3) OboU231 0.0000(3) 0.0002(3) OboU112 -0.0017(6) 0.0000(6) OboU222 -0.0011(7) -0.0006(7) OboU332 0.0012(7) 0.0024(7) OboU122 -0.0013(5) -0.0007(5) OboU132 0.0006(5) 0.0009(5) OboU232 -0.0019(6) -0.0009(6) OcmU111 -0.0035(4) 0.0022(4) OcmU221 0.0016(4) 0.0027(4) OcmU331 -0.0010(4) -0.0008(4) OcmU121 0.0003(3) 0.0024(3) OcmU131 -0.0002(3) -0.0009(3) OcmU231 0.0011(3) 0.0004(3) OcmU112 0.0000(5) 0.0006(6) OcmU222 0.0001(7) 0.0015(7) OcmU332 -0.0008(7) 0.0004(7) OcmU122 0.0005(5) 0.0020(5) OcmU132 -0.0012(5) -0.0002(5) OcmU232 -0.0014(5) 0.0007(5) OcoU111 0.0023(4) 0.0004(4) OcoU221 0.0010(4) -0.0022(4) OcoU331 0.0006(4) -0.0006(4) OcoU121 0.0005(3) 0.0009(3) OcoU131 0.0017(3) -0.0016(3) OcoU231 -0.0004(3) -0.0001(3) OcoU112 -0.0010(6) 0.0005(6) OcoU222 -0.0029(7) 0.0003(7) OcoU332 -0.0002(7) 0.0014(7) OcoU122 -0.0016(5) 0.0028(5) OcoU132 -0.0010(5) 0.0010(5) OcoU232 -0.0021(5) 0.0015(5) data_Volga_Blue_colorless _chemical_name_mineral Labradorite _chemical_formula_analytical 'An59 Ab39 Or2' _chemical_formula_sum 'Ca0.59 Na0.41 Al1.59 Si2.41 O8' _chemical_formula_weight 271.7 _chemical_compound_source 'Zhitomir Province, Ukraine' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.17290(10) _cell_length_b 12.85900(10) _cell_length_c 14.2110(2) _cell_angle_alpha 93.5722(5) _cell_angle_beta 116.2323(7) _cell_angle_gamma 89.9327(13) _cell_volume 1336.51(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.052470 0.058830 -0.194380 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 1076 _exptl_absorpt_coefficient_mu 1.305 _exptl_crystal_description block _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 63069 _diffrn_reflns_theta_min 0.58 _diffrn_reflns_theta_max 42.55 _diffrn_reflns_theta_full 32.1 _diffrn_measured_fraction_theta_max 0.78 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.089 _diffrn_reflns_av_unetI/netI 0.1093 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 _diffrn_radiation_probe x-ray _reflns_number_total 18772 _reflns_number_gt 5597 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0327 _refine_ls_wR_factor_gt 0.0769 _refine_ls_R_factor_all 0.1090 _refine_ls_wR_factor_ref 0.0817 _refine_ls_goodness_of_fit_ref 0.94 _refine_ls_goodness_of_fit_gt 1.68 _refine_ls_number_reflns 18772 _refine_ls_number_parameters 640 _refine_ls_number_constraints 251 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_shift/su_max 0.0353 _refine_ls_shift/su_mean 0.0028 _refine_diff_density_max 0.92 _refine_diff_density_min -0.61 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1na Na 0.26845(18) -0.0119(3) 0.0805(3) Uani 0.0247(5) 8 0.41 d ? ? ? M1ca Ca 0.26845(18) -0.0119(3) 0.0805(3) Uani 0.0247(5) 8 0.227(7) d ? ? ? M2ca Ca 0.26969(20) 0.02931(13) 0.04771(11) Uani 0.0200(4) 8 0.363(7) d ? ? ? T1osi Si 0.49400(3) 0.336104(17) -0.107020(17) Uani 0.00866(7) 8 0.4016 d ? ? ? T1msi Si 0.50306(3) 0.317647(16) 0.115992(16) Uani 0.00881(7) 8 0.6775 d ? ? ? T2osi Si 0.68488(3) 0.109018(15) 0.157879(16) Uani 0.00879(7) 8 0.6861 d ? ? ? T2msi Si 0.18091(3) 0.379319(16) 0.178573(16) Uani 0.00871(7) 8 0.6447 d ? ? ? T1oal Al 0.49400(3) 0.336104(17) -0.107020(17) Uani 0.00866(7) 8 0.5984 d ? ? ? T1mal Al 0.50306(3) 0.317647(16) 0.115992(16) Uani 0.00881(7) 8 0.3225 d ? ? ? T2oal Al 0.68488(3) 0.109018(15) 0.157879(16) Uani 0.00879(7) 8 0.3138 d ? ? ? T2mal Al 0.18091(3) 0.379319(16) 0.178573(16) Uani 0.00871(7) 8 0.3553 d ? ? ? Odm O 0.68999(8) 0.36700(4) 0.21576(4) Uani 0.0172(2) 8 1 d ? ? ? Oa2 O 0.57937(7) -0.00726(4) 0.13872(4) Uani 0.01113(18) 8 1 d ? ? ? Odo O 0.30144(7) 0.39313(4) 0.30897(4) Uani 0.01447(19) 8 1 d ? ? ? Oa1 O 0.49827(8) 0.37240(4) 0.01135(4) Uani 0.0159(2) 8 1 d ? ? ? Obm O 0.31617(8) 0.35321(4) 0.12291(5) Uani 0.0205(2) 8 1 d ? ? ? Obo O 0.81127(8) 0.10434(4) 0.09375(4) Uani 0.0154(2) 8 1 d ? ? ? Ocm O 0.51394(8) 0.18893(4) 0.10663(4) Uani 0.0149(2) 8 1 d ? ? ? Oco O 0.48663(8) 0.20841(4) -0.13992(4) Uani 0.0140(2) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1na Na 0.0084(3) 0.0405(10) 0.0200(8) -0.0020(4) 0.0041(3) -0.0185(6) M1ca Ca 0.0084(3) 0.0405(10) 0.0200(8) -0.0020(4) 0.0041(3) -0.0185(6) M2ca Ca 0.0122(5) 0.0256(8) 0.0176(6) 0.0043(4) 0.0034(4) -0.0069(5) T1osi Si 0.00888(10) 0.00984(10) 0.00684(10) -0.00120(7) 0.00302(8) 0.00109(7) T1msi Si 0.00958(10) 0.00977(9) 0.00646(9) 0.00326(7) 0.00298(8) 0.00054(7) T2osi Si 0.00866(10) 0.00710(9) 0.00963(10) 0.00095(7) 0.00320(8) 0.00018(7) T2msi Si 0.00874(10) 0.00766(9) 0.00899(10) 0.00084(7) 0.00311(8) 0.00157(7) T1oal Al 0.00888(10) 0.00984(10) 0.00684(10) -0.00120(7) 0.00302(8) 0.00109(7) T1mal Al 0.00958(10) 0.00977(9) 0.00646(9) 0.00326(7) 0.00298(8) 0.00054(7) T2oal Al 0.00866(10) 0.00710(9) 0.00963(10) 0.00095(7) 0.00320(8) 0.00018(7) T2mal Al 0.00874(10) 0.00766(9) 0.00899(10) 0.00084(7) 0.00311(8) 0.00157(7) Odm O 0.0144(3) 0.0146(3) 0.0128(3) 0.0016(2) -0.0023(2) -0.0027(2) Oa2 O 0.0125(3) 0.0098(2) 0.0099(2) 0.00091(18) 0.0038(2) 0.00150(18) Odo O 0.0140(3) 0.0136(3) 0.0098(2) -0.0001(2) -0.0003(2) 0.0013(2) Oa1 O 0.0221(3) 0.0182(3) 0.0090(3) 0.0010(2) 0.0082(2) 0.0023(2) Obm O 0.0162(3) 0.0174(3) 0.0315(4) 0.0012(2) 0.0143(3) -0.0028(2) Obo O 0.0150(3) 0.0120(3) 0.0216(3) -0.0016(2) 0.0106(2) -0.0007(2) Ocm O 0.0145(3) 0.0150(3) 0.0109(3) 0.0047(2) 0.0022(2) -0.0021(2) Oco O 0.0139(3) 0.0147(3) 0.0126(3) -0.0021(2) 0.0051(2) 0.0011(2) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1na 0.41 M1ca 0.227(7) M2ca 0.363(7) T1osi 0.4016 T1msi 0.6775 T2osi 0.6861 T2msi 0.6447 T1oal 0.5984 T1mal 0.3225 T2oal 0.3139 T2mal 0.3553 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1nao1 M1na 1 M1nao2 M1na 2 M1cao1 M1ca 1 M1cao2 M1ca 2 M2cao1 M2ca 1 M2cao2 M2ca 2 T1osio1 T1osi 1 T1osio2 T1osi 2 T1msio1 T1msi 1 T1msio2 T1msi 2 T2osio1 T2osi 1 T2osio2 T2osi 2 T2msio1 T2msi 1 T2msio2 T2msi 2 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1malo1 T1mal 1 T1malo2 T1mal 2 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2malo1 T2mal 1 T2malo2 T2mal 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1nao1 -0.0426(19) 0.058(2) M1nao2 -0.072(3) 0.043(4) M1cao1 -0.128(5) 0.021(13) M1cao2 -0.049(9) -0.003(6) M2cao1 0.174(6) -0.070(13) M2cao2 0.125(9) -0.027(7) T1osio1 0.4438 -0.0092 T1osio2 0.062 -0.039 T1msio1 -0.3562 0.1953 T1msio2 -0.0436 0.0904 T2osio1 0.3287 -0.0264 T2osio2 -0.0702 0.0099 T2msio1 0.4104 0.0614 T2msio2 -0.1104 -0.0278 T1oalo1 -0.4438 0.0092 T1oalo2 -0.062 0.039 T1malo1 0.3562 -0.1953 T1malo2 0.0436 -0.0904 T2oalo1 -0.3287 0.0264 T2oalo2 0.0702 -0.0099 T2malo1 -0.4104 -0.0614 T2malo2 0.1104 0.0278 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1nax1 M1na x 1 M1nay1 M1na y 1 M1naz1 M1na z 1 M1nax2 M1na x 2 M1nay2 M1na y 2 M1naz2 M1na z 2 M1cax1 M1ca x 1 M1cay1 M1ca y 1 M1caz1 M1ca z 1 M1cax2 M1ca x 2 M1cay2 M1ca y 2 M1caz2 M1ca z 2 M2cax1 M2ca x 1 M2cay1 M2ca y 1 M2caz1 M2ca z 1 M2cax2 M2ca x 2 M2cay2 M2ca y 2 M2caz2 M2ca z 2 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.0018(2) 0.0004(3) M1nay1 0.0042(5) -0.0294(5) M1naz1 -0.0048(3) 0.0118(5) M1nax2 -0.0023(2) -0.0038(2) M1nay2 -0.0057(4) -0.0002(4) M1naz2 0.0034(3) -0.0006(3) M1cax1 -0.0018(2) 0.0004(3) M1cay1 0.0042(5) -0.0294(5) M1caz1 -0.0048(3) 0.0118(5) M1cax2 -0.0023(2) -0.0038(2) M1cay2 -0.0057(4) -0.0002(4) M1caz2 0.0034(3) -0.0006(3) M2cax1 -0.00521(14) 0.0022(3) M2cay1 -0.00336(9) -0.0051(2) M2caz1 0.00120(12) 0.0003(2) M2cax2 0.0023(3) -0.0017(3) M2cay2 0.0038(2) -0.00056(17) M2caz2 -0.0019(2) -0.00092(16) T1osix1 -0.00237(5) -0.00674(5) T1osiy1 0.00205(3) 0.01002(2) T1osiz1 0.00352(3) 0.00116(3) T1osix2 0.00021(9) -0.00321(8) T1osiy2 0.00128(4) 0.00043(5) T1osiz2 -0.00065(5) -0.00100(5) T1msix1 -0.00284(4) 0.00713(5) T1msiy1 -0.00103(2) 0.00926(2) T1msiz1 0.00298(2) -0.00112(2) T1msix2 -0.00007(9) -0.00239(8) T1msiy2 0.00014(5) -0.00022(4) T1msiz2 -0.00052(5) -0.00052(5) T2osix1 -0.00447(4) 0.00244(4) T2osiy1 -0.00273(2) 0.00607(2) T2osiz1 0.00156(2) -0.00175(2) T2osix2 -0.00106(8) -0.00250(8) T2osiy2 -0.00013(4) 0.00016(4) T2osiz2 0.00060(5) -0.00106(5) T2msix1 -0.00254(4) 0.00493(4) T2msiy1 0.00264(2) -0.00733(2) T2msiz1 0.00316(2) -0.00006(3) T2msix2 -0.00140(8) -0.00262(8) T2msiy2 -0.00054(4) 0.00036(4) T2msiz2 0.00021(5) -0.00045(5) T1oalx1 -0.00237(5) -0.00674(5) T1oaly1 0.00205(3) 0.01002(2) T1oalz1 0.00352(3) 0.00116(3) T1oalx2 0.00021(9) -0.00321(8) T1oaly2 0.00128(4) 0.00043(5) T1oalz2 -0.00065(5) -0.00100(5) T1malx1 -0.00284(4) 0.00713(5) T1maly1 -0.00103(2) 0.00926(2) T1malz1 0.00298(2) -0.00112(2) T1malx2 -0.00007(9) -0.00239(8) T1maly2 0.00014(5) -0.00022(4) T1malz2 -0.00052(5) -0.00052(5) T2oalx1 -0.00447(4) 0.00244(4) T2oaly1 -0.00273(2) 0.00607(2) T2oalz1 0.00156(2) -0.00175(2) T2oalx2 -0.00106(8) -0.00250(8) T2oaly2 -0.00013(4) 0.00016(4) T2oalz2 0.00060(5) -0.00106(5) T2malx1 -0.00254(4) 0.00493(4) T2maly1 0.00264(2) -0.00733(2) T2malz1 0.00316(2) -0.00006(3) T2malx2 -0.00140(8) -0.00262(8) T2maly2 -0.00054(4) 0.00036(4) T2malz2 0.00021(5) -0.00045(5) Odmx1 0.00861(10) 0.00188(10) Odmy1 0.00213(6) 0.00953(5) Odmz1 0.00142(6) -0.00131(6) Odmx2 0.00031(19) -0.00221(19) Odmy2 -0.00063(10) -0.00066(10) Odmz2 -0.00077(11) -0.00181(11) Oa2x1 -0.00316(10) -0.00442(10) Oa2y1 0.00079(5) 0.00875(5) Oa2z1 -0.00012(5) 0.00001(5) Oa2x2 -0.00356(18) -0.00264(18) Oa2y2 -0.00027(10) 0.00055(9) Oa2z2 0.00033(10) -0.00169(11) Odox1 -0.00910(10) 0.00574(10) Odoy1 0.00174(5) -0.01037(5) Odoz1 -0.00081(6) -0.00015(6) Odox2 -0.00078(18) -0.00485(19) Odoy2 0.00036(10) 0.00111(10) Odoz2 0.00145(11) -0.00024(11) Oa1x1 -0.01069(11) -0.00220(11) Oa1y1 -0.00118(6) 0.01436(6) Oa1z1 -0.00170(6) 0.00157(6) Oa1x2 0.0019(2) -0.00390(18) Oa1y2 0.00175(10) -0.00074(10) Oa1z2 -0.00057(11) -0.00032(11) Obmx1 -0.00143(11) 0.01020(11) Obmy1 -0.00163(5) -0.00095(6) Obmz1 0.01060(7) 0.00366(7) Obmx2 -0.00076(19) 0.0011(2) Obmy2 0.00155(10) -0.00080(10) Obmz2 -0.00113(12) 0.00171(12) Obox1 -0.00705(10) 0.00518(10) Oboy1 -0.00115(5) -0.00641(5) Oboz1 0.00455(6) 0.00041(6) Obox2 0.00083(19) -0.00410(19) Oboy2 -0.00204(10) 0.00147(10) Oboz2 0.00040(11) -0.00194(11) Ocmx1 0.00075(11) 0.01356(10) Ocmy1 -0.00475(6) 0.01263(6) Ocmz1 0.00347(6) -0.00575(6) Ocmx2 -0.00338(19) -0.00349(19) Ocmy2 -0.00062(10) 0.00064(10) Ocmz2 -0.00160(11) -0.00005(11) Ocox1 0.00132(11) -0.01137(10) Ocoy1 0.00656(6) 0.01030(6) Ocoz1 0.00519(6) 0.00183(6) Ocox2 0.00157(19) -0.00284(19) Ocoy2 0.00259(10) 0.00021(10) Ocoz2 -0.00013(11) -0.00137(11) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id M1naU111 M1na U11 1 M1naU221 M1na U22 1 M1naU331 M1na U33 1 M1naU121 M1na U12 1 M1naU131 M1na U13 1 M1naU231 M1na U23 1 M1naU112 M1na U11 2 M1naU222 M1na U22 2 M1naU332 M1na U33 2 M1naU122 M1na U12 2 M1naU132 M1na U13 2 M1naU232 M1na U23 2 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M1caU112 M1ca U11 2 M1caU222 M1ca U22 2 M1caU332 M1ca U33 2 M1caU122 M1ca U12 2 M1caU132 M1ca U13 2 M1caU232 M1ca U23 2 M2caU111 M2ca U11 1 M2caU221 M2ca U22 1 M2caU331 M2ca U33 1 M2caU121 M2ca U12 1 M2caU131 M2ca U13 1 M2caU231 M2ca U23 1 M2caU112 M2ca U11 2 M2caU222 M2ca U22 2 M2caU332 M2ca U33 2 M2caU122 M2ca U12 2 M2caU132 M2ca U13 2 M2caU232 M2ca U23 2 T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0012(5) -0.0026(5) M1naU221 0.000(2) -0.0151(11) M1naU331 -0.0008(13) -0.0093(14) M1naU121 0.0018(7) -0.0073(6) M1naU131 -0.0009(6) 0.0034(6) M1naU231 0.0016(14) 0.0100(9) M1naU112 -0.0033(7) -0.0015(7) M1naU222 0.0165(15) 0.0119(17) M1naU332 -0.0052(13) 0.0035(13) M1naU122 -0.0072(7) -0.0032(7) M1naU132 0.0022(7) 0.0001(7) M1naU232 0.0004(11) -0.0062(12) M1caU111 -0.0012(5) -0.0026(5) M1caU221 0.000(2) -0.0151(11) M1caU331 -0.0008(13) -0.0093(14) M1caU121 0.0018(7) -0.0073(6) M1caU131 -0.0009(6) 0.0034(6) M1caU231 0.0016(14) 0.0100(9) M1caU112 -0.0033(7) -0.0015(7) M1caU222 0.0165(15) 0.0119(17) M1caU332 -0.0052(13) 0.0035(13) M1caU122 -0.0072(7) -0.0032(7) M1caU132 0.0022(7) 0.0001(7) M1caU232 0.0004(11) -0.0062(12) M2caU111 -0.0007(4) 0.0085(8) M2caU221 -0.0030(6) 0.0277(13) M2caU331 -0.0036(6) 0.0178(11) M2caU121 -0.0003(3) 0.0052(7) M2caU131 0.0004(4) 0.0037(7) M2caU231 0.0032(4) -0.0115(9) M2caU112 -0.0091(9) -0.0012(9) M2caU222 -0.0171(11) -0.0057(10) M2caU332 -0.0131(10) -0.0067(10) M2caU122 -0.0008(7) -0.0004(6) M2caU132 -0.0038(8) 0.0001(7) M2caU232 0.0055(8) 0.0045(7) T1osiU111 0.00113(18) 0.00059(17) T1osiU221 0.00129(16) -0.00095(15) T1osiU331 -0.00061(17) 0.00048(16) T1osiU121 -0.00154(13) 0.00035(12) T1osiU131 0.00036(14) 0.00016(14) T1osiU231 -0.00079(13) -0.00019(12) T1osiU112 0.0001(3) -0.0001(3) T1osiU222 0.0030(3) -0.0010(3) T1osiU332 0.0003(3) -0.0003(3) T1osiU122 -0.0014(2) 0.0005(2) T1osiU132 -0.0003(3) 0.0007(3) T1osiU232 0.0000(2) -0.0002(2) T1msiU111 -0.00047(18) 0.00031(16) T1msiU221 -0.00068(16) 0.00122(14) T1msiU331 0.00011(16) 0.00044(16) T1msiU121 -0.00096(13) 0.00013(12) T1msiU131 0.00022(14) 0.00041(13) T1msiU231 -0.00025(12) 0.00013(11) T1msiU112 0.0001(3) 0.0006(3) T1msiU222 0.0033(3) 0.0007(3) T1msiU332 -0.0006(3) -0.0006(3) T1msiU122 0.0011(2) 0.0006(2) T1msiU132 -0.0003(3) 0.0001(3) T1msiU232 -0.0008(2) -0.0003(2) T2osiU111 -0.00012(17) -0.00049(17) T2osiU221 -0.00007(14) 0.00054(13) T2osiU331 0.00150(17) -0.00048(16) T2osiU121 -0.00047(12) -0.00023(11) T2osiU131 -0.00001(14) -0.00004(14) T2osiU231 -0.00126(12) -0.00029(11) T2osiU112 -0.0003(3) 0.0001(3) T2osiU222 0.0010(3) 0.0005(3) T2osiU332 0.0012(3) 0.0000(3) T2osiU122 0.0000(2) 0.0004(2) T2osiU132 0.0004(3) 0.0002(3) T2osiU232 -0.0008(2) -0.0002(2) T2msiU111 0.00025(17) 0.00062(16) T2msiU221 -0.00103(14) -0.00035(14) T2msiU331 0.00048(17) 0.00003(16) T2msiU121 0.00108(12) 0.00019(11) T2msiU131 0.00008(14) 0.00020(14) T2msiU231 -0.00012(12) 0.00023(11) T2msiU112 -0.0004(3) 0.0004(3) T2msiU222 0.0016(3) 0.0005(3) T2msiU332 -0.0004(3) -0.0003(3) T2msiU122 -0.0005(2) -0.0002(2) T2msiU132 -0.0004(3) 0.0001(3) T2msiU232 -0.0001(2) -0.0001(2) T1oalU111 0.00113(18) 0.00059(17) T1oalU221 0.00129(16) -0.00095(15) T1oalU331 -0.00061(17) 0.00048(16) T1oalU121 -0.00154(13) 0.00035(12) T1oalU131 0.00036(14) 0.00016(14) T1oalU231 -0.00079(13) -0.00019(12) T1oalU112 0.0001(3) -0.0001(3) T1oalU222 0.0030(3) -0.0010(3) T1oalU332 0.0003(3) -0.0003(3) T1oalU122 -0.0014(2) 0.0005(2) T1oalU132 -0.0003(3) 0.0007(3) T1oalU232 0.0000(2) -0.0002(2) T1malU111 -0.00047(18) 0.00031(16) T1malU221 -0.00068(16) 0.00122(14) T1malU331 0.00011(16) 0.00044(16) T1malU121 -0.00096(13) 0.00013(12) T1malU131 0.00022(14) 0.00041(13) T1malU231 -0.00025(12) 0.00013(11) T1malU112 0.0001(3) 0.0006(3) T1malU222 0.0033(3) 0.0007(3) T1malU332 -0.0006(3) -0.0006(3) T1malU122 0.0011(2) 0.0006(2) T1malU132 -0.0003(3) 0.0001(3) T1malU232 -0.0008(2) -0.0003(2) T2oalU111 -0.00012(17) -0.00049(17) T2oalU221 -0.00007(14) 0.00054(13) T2oalU331 0.00150(17) -0.00048(16) T2oalU121 -0.00047(12) -0.00023(11) T2oalU131 -0.00001(14) -0.00004(14) T2oalU231 -0.00126(12) -0.00029(11) T2oalU112 -0.0003(3) 0.0001(3) T2oalU222 0.0010(3) 0.0005(3) T2oalU332 0.0012(3) 0.0000(3) T2oalU122 0.0000(2) 0.0004(2) T2oalU132 0.0004(3) 0.0002(3) T2oalU232 -0.0008(2) -0.0002(2) T2malU111 0.00025(17) 0.00062(16) T2malU221 -0.00103(14) -0.00035(14) T2malU331 0.00048(17) 0.00003(16) T2malU121 0.00108(12) 0.00019(11) T2malU131 0.00008(14) 0.00020(14) T2malU231 -0.00012(12) 0.00023(11) T2malU112 -0.0004(3) 0.0004(3) T2malU222 0.0016(3) 0.0005(3) T2malU332 -0.0004(3) -0.0003(3) T2malU122 -0.0005(2) -0.0002(2) T2malU132 -0.0004(3) 0.0001(3) T2malU232 -0.0001(2) -0.0001(2) OdmU111 -0.0003(5) 0.0023(5) OdmU221 -0.0011(4) -0.0006(4) OdmU331 0.0004(4) 0.0004(4) OdmU121 -0.0006(3) -0.0001(3) OdmU131 -0.0002(4) -0.0021(4) OdmU231 -0.0022(3) -0.0010(3) OdmU112 -0.0011(9) 0.0010(8) OdmU222 0.0037(7) -0.0009(7) OdmU332 0.0007(9) -0.0016(8) OdmU122 0.0007(6) -0.0007(6) OdmU132 -0.0004(7) 0.0005(7) OdmU232 -0.0007(6) -0.0004(6) Oa2U111 -0.0010(4) -0.0024(4) Oa2U221 -0.0003(4) 0.0004(3) Oa2U331 0.0001(4) 0.0002(4) Oa2U121 -0.0028(3) 0.0001(3) Oa2U131 -0.0003(3) -0.0002(4) Oa2U231 -0.0026(3) -0.0001(3) Oa2U112 -0.0015(8) -0.0011(8) Oa2U222 -0.0001(7) 0.0002(7) Oa2U332 0.0012(8) -0.0001(8) Oa2U122 0.0003(6) -0.0003(6) Oa2U132 0.0002(7) -0.0011(7) Oa2U232 0.0001(6) 0.0003(6) OdoU111 -0.0010(5) 0.0009(5) OdoU221 -0.0020(4) 0.0015(4) OdoU331 0.0001(4) 0.0003(4) OdoU121 0.0018(3) -0.0022(3) OdoU131 -0.0009(4) 0.0001(4) OdoU231 -0.0006(3) 0.0010(3) OdoU112 -0.0010(8) -0.0023(8) OdoU222 0.0020(7) -0.0020(7) OdoU332 0.0004(8) 0.0001(8) OdoU122 -0.0008(6) 0.0004(6) OdoU132 -0.0008(7) 0.0008(7) OdoU232 -0.0008(6) -0.0007(6) Oa1U111 -0.0025(5) 0.0078(5) Oa1U221 -0.0030(5) 0.0001(4) Oa1U331 -0.0006(4) 0.0014(4) Oa1U121 -0.0047(4) -0.0002(3) Oa1U131 -0.0005(4) 0.0029(4) Oa1U231 -0.0022(3) 0.0000(3) Oa1U112 -0.0006(8) -0.0009(9) Oa1U222 0.0060(7) 0.0001(7) Oa1U332 -0.0017(8) 0.0007(8) Oa1U122 0.0000(6) 0.0020(6) Oa1U132 -0.0017(7) 0.0004(7) Oa1U232 0.0009(6) 0.0000(6) ObmU111 0.0025(5) 0.0031(5) ObmU221 -0.0023(4) 0.0029(4) ObmU331 0.0023(5) 0.0083(6) ObmU121 -0.0002(3) 0.0011(3) ObmU131 0.0034(4) 0.0068(4) ObmU231 0.0014(4) 0.0011(4) ObmU112 0.0002(9) 0.0006(9) ObmU222 -0.0023(8) -0.0014(8) ObmU332 0.0004(10) -0.0056(10) ObmU122 0.0005(6) 0.0014(6) ObmU132 0.0001(8) -0.0016(8) ObmU232 -0.0002(7) 0.0042(7) OboU111 0.0000(4) 0.0001(5) OboU221 -0.0024(4) 0.0001(4) OboU331 0.0035(5) 0.0001(5) OboU121 0.0023(3) -0.0004(3) OboU131 0.0015(4) 0.0008(4) OboU231 -0.0003(3) 0.0003(3) OboU112 -0.0007(8) 0.0014(8) OboU222 0.0009(7) 0.0001(7) OboU332 0.0007(9) 0.0027(9) OboU122 -0.0021(6) 0.0000(6) OboU132 0.0004(7) 0.0025(7) OboU232 -0.0023(6) -0.0012(6) OcmU111 -0.0043(5) 0.0005(4) OcmU221 0.0020(4) 0.0024(4) OcmU331 0.0000(4) -0.0004(4) OcmU121 0.0002(4) 0.0020(3) OcmU131 0.0000(4) -0.0007(4) OcmU231 0.0006(3) 0.0005(3) OcmU112 0.0017(8) 0.0013(8) OcmU222 0.0019(7) 0.0023(7) OcmU332 -0.0003(8) -0.0006(8) OcmU122 0.0031(6) 0.0012(6) OcmU132 -0.0018(6) 0.0002(7) OcmU232 -0.0014(6) 0.0005(6) OcoU111 0.0017(5) 0.0006(4) OcoU221 0.0019(4) -0.0030(4) OcoU331 0.0003(4) -0.0008(4) OcoU121 0.0002(3) 0.0013(3) OcoU131 0.0018(4) -0.0013(4) OcoU231 -0.0003(3) -0.0004(3) OcoU112 -0.0002(8) 0.0017(8) OcoU222 -0.0006(7) 0.0002(7) OcoU332 -0.0017(8) 0.0004(8) OcoU122 -0.0031(6) 0.0018(6) OcoU132 -0.0016(7) 0.0009(7) OcoU232 -0.0026(6) 0.0012(6) data_11044_p1 _chemical_name_mineral Labradorite _chemical_formula_analytical 'An60 Ab38 Or2' _chemical_formula_sum 'Ca0.6 Na0.4 Al1.6 Si2.4 O8' _chemical_formula_weight 271.8 _chemical_compound_source 'Duluth, MN, USA' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1719(2) _cell_length_b 12.86020(10) _cell_length_c 14.2016(2) _cell_angle_alpha 93.5140(7) _cell_angle_beta 116.1984(10) _cell_angle_gamma 90.1720(14) _cell_volume 1335.89(4) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.048700 0.059280 -0.184920 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 1078 _exptl_absorpt_coefficient_mu 1.312 _exptl_crystal_description block _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 32383 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 30.52 _diffrn_reflns_theta_full 30.52 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0933 _diffrn_reflns_av_unetI/netI 0.0235 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 _diffrn_radiation_probe x-ray _reflns_number_total 10094 _reflns_number_gt 4867 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0315 _refine_ls_wR_factor_gt 0.0942 _refine_ls_R_factor_all 0.0622 _refine_ls_wR_factor_ref 0.1015 _refine_ls_goodness_of_fit_ref 1.11 _refine_ls_goodness_of_fit_gt 1.54 _refine_ls_number_reflns 10094 _refine_ls_number_parameters 640 _refine_ls_number_constraints 251 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_shift/su_max 0.0419 _refine_ls_shift/su_mean 0.0014 _refine_diff_density_max 0.80 _refine_diff_density_min -0.50 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1na Na 0.26693(15) -0.0116(4) 0.0809(4) Uani 0.0279(7) 8 0.4 d ? ? ? M1ca Ca 0.26693(15) -0.0116(4) 0.0809(4) Uani 0.0279(7) 8 0.210(8) d ? ? ? M2ca Ca 0.27110(14) 0.03072(8) 0.04692(11) Uani 0.0154(3) 8 0.390(8) d ? ? ? T1osi Si 0.49403(4) 0.33653(2) -0.107213(19) Uani 0.00805(9) 8 0.4432 d ? ? ? T1msi Si 0.50284(3) 0.31708(2) 0.115766(19) Uani 0.00819(9) 8 0.6599 d ? ? ? T2osi Si 0.68485(3) 0.10881(2) 0.158132(19) Uani 0.00842(9) 8 0.6696 d ? ? ? T2msi Si 0.18081(3) 0.37889(2) 0.178573(19) Uani 0.00803(9) 8 0.6274 d ? ? ? T1oal Al 0.49403(4) 0.33653(2) -0.107213(19) Uani 0.00805(9) 8 0.5568 d ? ? ? T1mal Al 0.50284(3) 0.31708(2) 0.115766(19) Uani 0.00819(9) 8 0.3401 d ? ? ? T2oal Al 0.68485(3) 0.10881(2) 0.158132(19) Uani 0.00842(9) 8 0.3304 d ? ? ? T2mal Al 0.18081(3) 0.37889(2) 0.178573(19) Uani 0.00803(9) 8 0.3726 d ? ? ? Odm O 0.69018(10) 0.36661(6) 0.21570(6) Uani 0.0184(3) 8 1 d ? ? ? Oa2 O 0.57920(9) -0.00801(5) 0.13894(5) Uani 0.0114(2) 8 1 d ? ? ? Odo O 0.30173(9) 0.39301(6) 0.30882(5) Uani 0.0152(2) 8 1 d ? ? ? Oa1 O 0.49786(10) 0.37196(6) 0.01068(5) Uani 0.0167(3) 8 1 d ? ? ? Obm O 0.31594(10) 0.35299(6) 0.12222(6) Uani 0.0211(3) 8 1 d ? ? ? Obo O 0.81207(10) 0.10363(6) 0.09398(6) Uani 0.0161(3) 8 1 d ? ? ? Ocm O 0.51333(10) 0.18807(6) 0.10630(5) Uani 0.0159(2) 8 1 d ? ? ? Oco O 0.48700(10) 0.20951(6) -0.14038(5) Uani 0.0148(2) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1na Na 0.0054(3) 0.0545(13) 0.0182(11) -0.0049(4) 0.0035(3) -0.0234(10) M1ca Ca 0.0054(3) 0.0545(13) 0.0182(11) -0.0049(4) 0.0035(3) -0.0234(10) M2ca Ca 0.0086(3) 0.0215(6) 0.0119(4) 0.0034(2) 0.0014(2) -0.0049(3) T1osi Si 0.00684(12) 0.01174(13) 0.00532(12) -0.00249(9) 0.00247(9) 0.00072(9) T1msi Si 0.00710(12) 0.01195(13) 0.00486(12) 0.00227(9) 0.00207(9) 0.00012(9) T2osi Si 0.00673(12) 0.00914(12) 0.00808(12) -0.00003(9) 0.00217(9) -0.00018(9) T2msi Si 0.00632(12) 0.00958(12) 0.00744(12) -0.00033(9) 0.00228(9) 0.00120(9) T1oal Al 0.00684(12) 0.01174(13) 0.00532(12) -0.00249(9) 0.00247(9) 0.00072(9) T1mal Al 0.00710(12) 0.01195(13) 0.00486(12) 0.00227(9) 0.00207(9) 0.00012(9) T2oal Al 0.00673(12) 0.00914(12) 0.00808(12) -0.00003(9) 0.00217(9) -0.00018(9) T2mal Al 0.00632(12) 0.00958(12) 0.00744(12) -0.00033(9) 0.00228(9) 0.00120(9) Odm O 0.0140(3) 0.0180(4) 0.0133(3) 0.0017(3) -0.0024(3) -0.0029(3) Oa2 O 0.0109(3) 0.0124(3) 0.0099(3) -0.0003(2) 0.0037(2) 0.0013(2) Odo O 0.0133(3) 0.0163(3) 0.0098(3) -0.0011(3) -0.0006(3) 0.0013(2) Oa1 O 0.0232(4) 0.0224(4) 0.0073(3) 0.0011(3) 0.0090(3) 0.0030(3) Obm O 0.0153(4) 0.0205(4) 0.0313(4) 0.0001(3) 0.0142(3) -0.0034(3) Obo O 0.0150(3) 0.0150(3) 0.0210(4) -0.0019(3) 0.0108(3) -0.0011(3) Ocm O 0.0138(3) 0.0185(3) 0.0113(3) 0.0041(3) 0.0022(3) -0.0022(3) Oco O 0.0131(3) 0.0182(3) 0.0126(3) -0.0034(3) 0.0052(3) 0.0013(3) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1na 0.4 M1ca 0.210(8) M2ca 0.390(8) T1osi 0.4432 T1msi 0.6599 T2osi 0.6696 T2msi 0.6274 T1oal 0.5568 T1mal 0.3401 T2oal 0.3304 T2mal 0.3726 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1nao1 M1na 1 M1nao2 M1na 2 M1cao1 M1ca 1 M1cao2 M1ca 2 M2cao1 M2ca 1 M2cao2 M2ca 2 T1osio1 T1osi 1 T1osio2 T1osi 2 T1msio1 T1msi 1 T1msio2 T1msi 2 T2osio1 T2osi 1 T2osio2 T2osi 2 T2msio1 T2msi 1 T2msio2 T2msi 2 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1malo1 T1mal 1 T1malo2 T1mal 2 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2malo1 T2mal 1 T2malo2 T2mal 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1nao1 -0.029(2) 0.011(2) M1nao2 -0.073(4) 0.015(4) M1cao1 -0.071(7) 0.044(15) M1cao2 0.004(10) -0.009(8) M2cao1 0.103(8) -0.048(15) M2cao2 0.069(11) 0.002(9) T1osio1 0.406 0.0107 T1osio2 0.0322 -0.0244 T1msio1 -0.3387 0.1333 T1msio2 -0.0278 0.0572 T2osio1 0.3125 -0.0123 T2osio2 -0.053 0.0125 T2msio1 0.3699 0.0521 T2msio2 -0.0729 -0.0284 T1oalo1 -0.406 -0.0107 T1oalo2 -0.0322 0.0244 T1malo1 0.3387 -0.1333 T1malo2 0.0278 -0.0572 T2oalo1 -0.3125 0.0123 T2oalo2 0.053 -0.0125 T2malo1 -0.3699 -0.0521 T2malo2 0.0729 0.0284 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1nax1 M1na x 1 M1nay1 M1na y 1 M1naz1 M1na z 1 M1nax2 M1na x 2 M1nay2 M1na y 2 M1naz2 M1na z 2 M1cax1 M1ca x 1 M1cay1 M1ca y 1 M1caz1 M1ca z 1 M1cax2 M1ca x 2 M1cay2 M1ca y 2 M1caz2 M1ca z 2 M2cax1 M2ca x 1 M2cay1 M2ca y 1 M2caz1 M2ca z 1 M2cax2 M2ca x 2 M2cay2 M2ca y 2 M2caz2 M2ca z 2 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.00202(18) 0.0015(2) M1nay1 0.0069(5) -0.0237(7) M1naz1 -0.0060(4) 0.0088(6) M1nax2 -0.0016(2) -0.0029(2) M1nay2 -0.0022(5) -0.0022(5) M1naz2 0.0014(4) 0.0009(4) M1cax1 -0.00202(18) 0.0015(2) M1cay1 0.0069(5) -0.0237(7) M1caz1 -0.0060(4) 0.0088(6) M1cax2 -0.0016(2) -0.0029(2) M1cay2 -0.0022(5) -0.0022(5) M1caz2 0.0014(4) 0.0009(4) M2cax1 -0.00444(13) 0.0014(2) M2cay1 -0.00273(8) -0.00257(13) M2caz1 0.00062(11) -0.0011(2) M2cax2 0.0008(2) -0.0018(2) M2cay2 0.00197(15) -0.00017(16) M2caz2 -0.00125(18) -0.00021(16) T1osix1 -0.00232(4) -0.00509(4) T1osiy1 0.00196(3) 0.00779(3) T1osiz1 0.00326(2) 0.00091(2) T1osix2 0.00029(7) -0.00274(7) T1osiy2 0.00097(4) 0.00044(4) T1osiz2 -0.00040(4) -0.00079(4) T1msix1 -0.00261(4) 0.00560(4) T1msiy1 -0.00104(3) 0.00716(3) T1msiz1 0.00287(2) -0.00082(2) T1msix2 -0.00016(7) -0.00212(7) T1msiy2 0.00008(4) -0.00003(4) T1msiz2 -0.00027(4) -0.00038(4) T2osix1 -0.00430(4) 0.00220(4) T2osiy1 -0.00260(2) 0.00477(2) T2osiz1 0.00101(2) -0.00126(2) T2osix2 -0.00088(6) -0.00223(7) T2osiy2 -0.00008(4) 0.00026(4) T2osiz2 0.00034(4) -0.00080(4) T2msix1 -0.00274(4) 0.00345(4) T2msiy1 0.00255(2) -0.00559(2) T2msiz1 0.00256(2) -0.00018(2) T2msix2 -0.00102(7) -0.00216(6) T2msiy2 -0.00032(4) 0.00034(4) T2msiz2 0.00022(4) -0.00043(4) T1oalx1 -0.00232(4) -0.00509(4) T1oaly1 0.00196(3) 0.00779(3) T1oalz1 0.00326(2) 0.00091(2) T1oalx2 0.00029(7) -0.00274(7) T1oaly2 0.00097(4) 0.00044(4) T1oalz2 -0.00040(4) -0.00079(4) T1malx1 -0.00261(4) 0.00560(4) T1maly1 -0.00104(3) 0.00716(3) T1malz1 0.00287(2) -0.00082(2) T1malx2 -0.00016(7) -0.00212(7) T1maly2 0.00008(4) -0.00003(4) T1malz2 -0.00027(4) -0.00038(4) T2oalx1 -0.00430(4) 0.00220(4) T2oaly1 -0.00260(2) 0.00477(2) T2oalz1 0.00101(2) -0.00126(2) T2oalx2 -0.00088(6) -0.00223(7) T2oaly2 -0.00008(4) 0.00026(4) T2oalz2 0.00034(4) -0.00080(4) T2malx1 -0.00274(4) 0.00345(4) T2maly1 0.00255(2) -0.00559(2) T2malz1 0.00256(2) -0.00018(2) T2malx2 -0.00102(7) -0.00216(6) T2maly2 -0.00032(4) 0.00034(4) T2malz2 0.00022(4) -0.00043(4) Odmx1 0.00743(10) 0.00158(10) Odmy1 0.00216(6) 0.00740(6) Odmz1 0.00194(6) -0.00081(6) Odmx2 0.00045(16) -0.00184(16) Odmy2 -0.00055(10) -0.00031(10) Odmz2 -0.00039(10) -0.00138(10) Oa2x1 -0.00240(10) -0.00272(10) Oa2y1 0.00054(6) 0.00667(6) Oa2z1 -0.00020(5) 0.00024(5) Oa2x2 -0.00274(15) -0.00233(15) Oa2y2 -0.00026(9) 0.00046(9) Oa2z2 0.00000(9) -0.00120(9) Odox1 -0.00763(10) 0.00414(10) Odoy1 0.00170(6) -0.00808(6) Odoz1 -0.00110(5) -0.00030(5) Odox2 -0.00052(16) -0.00361(16) Odoy2 0.00037(10) 0.00103(10) Odoz2 0.00111(9) -0.00020(10) Oa1x1 -0.00890(11) -0.00145(11) Oa1y1 -0.00105(7) 0.01125(7) Oa1z1 -0.00146(5) 0.00105(6) Oa1x2 0.00115(17) -0.00266(16) Oa1y2 0.00129(10) -0.00048(10) Oa1z2 -0.00025(9) -0.00018(10) Obmx1 -0.00266(11) 0.00734(11) Obmy1 -0.00104(6) -0.00062(6) Obmz1 0.00859(7) 0.00243(7) Obmx2 -0.00058(16) -0.00007(17) Obmy2 0.00117(10) -0.00037(10) Obmz2 -0.00069(11) 0.00078(11) Obox1 -0.00727(10) 0.00430(11) Oboy1 -0.00084(6) -0.00490(6) Oboz1 0.00343(6) 0.00059(6) Obox2 0.00033(16) -0.00324(16) Oboy2 -0.00160(10) 0.00103(10) Oboz2 0.00004(10) -0.00132(10) Ocmx1 0.00052(11) 0.01081(11) Ocmy1 -0.00455(6) 0.00936(7) Ocmz1 0.00314(6) -0.00431(6) Ocmx2 -0.00240(16) -0.00287(16) Ocmy2 -0.00035(10) 0.00040(10) Ocmz2 -0.00112(10) -0.00015(10) Ocox1 0.00110(10) -0.00869(10) Ocoy1 0.00606(6) 0.00801(6) Ocoz1 0.00494(6) 0.00129(6) Ocox2 0.00099(16) -0.00265(16) Ocoy2 0.00175(10) 0.00025(10) Ocoz2 -0.00029(10) -0.00122(10) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id M1naU111 M1na U11 1 M1naU221 M1na U22 1 M1naU331 M1na U33 1 M1naU121 M1na U12 1 M1naU131 M1na U13 1 M1naU231 M1na U23 1 M1naU112 M1na U11 2 M1naU222 M1na U22 2 M1naU332 M1na U33 2 M1naU122 M1na U12 2 M1naU132 M1na U13 2 M1naU232 M1na U23 2 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M1caU112 M1ca U11 2 M1caU222 M1ca U22 2 M1caU332 M1ca U33 2 M1caU122 M1ca U12 2 M1caU132 M1ca U13 2 M1caU232 M1ca U23 2 M2caU111 M2ca U11 1 M2caU221 M2ca U22 1 M2caU331 M2ca U33 1 M2caU121 M2ca U12 1 M2caU131 M2ca U13 1 M2caU231 M2ca U23 1 M2caU112 M2ca U11 2 M2caU222 M2ca U22 2 M2caU332 M2ca U33 2 M2caU122 M2ca U12 2 M2caU132 M2ca U13 2 M2caU232 M2ca U23 2 T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0012(4) -0.0005(4) M1naU221 0.011(2) -0.018(2) M1naU331 0.0026(13) -0.0076(18) M1naU121 0.0028(6) -0.0053(6) M1naU131 -0.0017(4) 0.0027(5) M1naU231 -0.0045(14) 0.0112(16) M1naU112 -0.0012(6) 0.0012(6) M1naU222 0.016(2) 0.0045(19) M1naU332 -0.0025(16) -0.0012(15) M1naU122 -0.0043(7) -0.0031(7) M1naU132 0.0011(6) 0.0011(6) M1naU232 -0.0006(15) 0.0009(14) M1caU111 -0.0012(4) -0.0005(4) M1caU221 0.011(2) -0.018(2) M1caU331 0.0026(13) -0.0076(18) M1caU121 0.0028(6) -0.0053(6) M1caU131 -0.0017(4) 0.0027(5) M1caU231 -0.0045(14) 0.0112(16) M1caU112 -0.0012(6) 0.0012(6) M1caU222 0.016(2) 0.0045(19) M1caU332 -0.0025(16) -0.0012(15) M1caU122 -0.0043(7) -0.0031(7) M1caU132 0.0011(6) 0.0011(6) M1caU232 -0.0006(15) 0.0009(14) M2caU111 -0.0014(3) 0.0032(5) M2caU221 -0.0041(6) 0.0143(11) M2caU331 -0.0046(4) 0.0073(7) M2caU121 -0.0005(3) 0.0031(4) M2caU131 0.0003(3) 0.0001(4) M2caU231 0.0028(3) -0.0055(6) M2caU112 -0.0040(6) -0.0014(6) M2caU222 -0.0095(10) -0.0007(10) M2caU332 -0.0060(8) -0.0041(8) M2caU122 -0.0008(5) 0.0002(5) M2caU132 0.0001(5) 0.0003(5) M2caU232 0.0022(6) 0.0028(6) T1osiU111 0.00056(14) 0.00061(15) T1osiU221 0.00140(16) -0.00097(16) T1osiU331 -0.00054(13) 0.00015(13) T1osiU121 -0.00098(12) 0.00022(12) T1osiU131 0.00020(11) 0.00008(12) T1osiU231 -0.00049(11) -0.00005(12) T1osiU112 -0.0003(2) -0.0003(2) T1osiU222 0.0010(3) -0.0014(3) T1osiU332 -0.0003(3) 0.0000(3) T1osiU122 -0.0007(2) 0.0005(2) T1osiU132 -0.0001(2) 0.0001(2) T1osiU232 -0.0002(2) -0.0003(2) T1msiU111 0.00006(14) 0.00031(14) T1msiU221 -0.00036(15) 0.00138(15) T1msiU331 0.00016(13) 0.00024(13) T1msiU121 -0.00064(12) 0.00003(12) T1msiU131 0.00035(11) 0.00040(11) T1msiU231 -0.00024(11) 0.00025(11) T1msiU112 0.0000(2) 0.0003(2) T1msiU222 0.0007(3) 0.0003(3) T1msiU332 -0.0005(3) -0.0003(3) T1msiU122 0.0005(2) 0.0002(2) T1msiU132 -0.00015(19) -0.00005(19) T1msiU232 -0.0004(2) -0.0003(2) T2osiU111 -0.00018(14) -0.00031(14) T2osiU221 0.00015(14) 0.00034(14) T2osiU331 0.00112(13) -0.00017(13) T2osiU121 -0.00017(11) -0.00018(11) T2osiU131 0.00006(11) 0.00016(11) T2osiU231 -0.00090(11) -0.00022(11) T2osiU112 -0.0003(2) 0.0002(2) T2osiU222 -0.0004(3) 0.0006(3) T2osiU332 0.0007(3) 0.0003(3) T2osiU122 -0.00004(20) 0.0002(2) T2osiU132 0.0002(2) 0.0002(2) T2osiU232 -0.0005(2) -0.0002(2) T2msiU111 0.00033(14) 0.00058(14) T2msiU221 -0.00106(15) -0.00058(15) T2msiU331 0.00045(13) 0.00010(13) T2msiU121 0.00050(11) 0.00005(11) T2msiU131 -0.00018(11) 0.00028(11) T2msiU231 -0.00014(11) 0.00026(11) T2msiU112 -0.0002(2) 0.0003(2) T2msiU222 0.0004(3) 0.0003(3) T2msiU332 -0.0004(3) 0.0000(3) T2msiU122 -0.0003(2) 0.00004(20) T2msiU132 0.00003(20) 0.0001(2) T2msiU232 -0.0002(2) 0.0001(2) T1oalU111 0.00056(14) 0.00061(15) T1oalU221 0.00140(16) -0.00097(16) T1oalU331 -0.00054(13) 0.00015(13) T1oalU121 -0.00098(12) 0.00022(12) T1oalU131 0.00020(11) 0.00008(12) T1oalU231 -0.00049(11) -0.00005(12) T1oalU112 -0.0003(2) -0.0003(2) T1oalU222 0.0010(3) -0.0014(3) T1oalU332 -0.0003(3) 0.0000(3) T1oalU122 -0.0007(2) 0.0005(2) T1oalU132 -0.0001(2) 0.0001(2) T1oalU232 -0.0002(2) -0.0003(2) T1malU111 0.00006(14) 0.00031(14) T1malU221 -0.00036(15) 0.00138(15) T1malU331 0.00016(13) 0.00024(13) T1malU121 -0.00064(12) 0.00003(12) T1malU131 0.00035(11) 0.00040(11) T1malU231 -0.00024(11) 0.00025(11) T1malU112 0.0000(2) 0.0003(2) T1malU222 0.0007(3) 0.0003(3) T1malU332 -0.0005(3) -0.0003(3) T1malU122 0.0005(2) 0.0002(2) T1malU132 -0.00015(19) -0.00005(19) T1malU232 -0.0004(2) -0.0003(2) T2oalU111 -0.00018(14) -0.00031(14) T2oalU221 0.00015(14) 0.00034(14) T2oalU331 0.00112(13) -0.00017(13) T2oalU121 -0.00017(11) -0.00018(11) T2oalU131 0.00006(11) 0.00016(11) T2oalU231 -0.00090(11) -0.00022(11) T2oalU112 -0.0003(2) 0.0002(2) T2oalU222 -0.0004(3) 0.0006(3) T2oalU332 0.0007(3) 0.0003(3) T2oalU122 -0.00004(20) 0.0002(2) T2oalU132 0.0002(2) 0.0002(2) T2oalU232 -0.0005(2) -0.0002(2) T2malU111 0.00033(14) 0.00058(14) T2malU221 -0.00106(15) -0.00058(15) T2malU331 0.00045(13) 0.00010(13) T2malU121 0.00050(11) 0.00005(11) T2malU131 -0.00018(11) 0.00028(11) T2malU231 -0.00014(11) 0.00026(11) T2malU112 -0.0002(2) 0.0003(2) T2malU222 0.0004(3) 0.0003(3) T2malU332 -0.0004(3) 0.0000(3) T2malU122 -0.0003(2) 0.00004(20) T2malU132 0.00003(20) 0.0001(2) T2malU232 -0.0002(2) 0.0001(2) OdmU111 -0.0010(4) 0.0018(4) OdmU221 -0.0012(4) 0.0012(4) OdmU331 0.0003(4) -0.0001(4) OdmU121 -0.0005(3) 0.0005(3) OdmU131 -0.0004(3) -0.0016(3) OdmU231 -0.0015(3) -0.0011(3) OdmU112 -0.0010(7) 0.0011(7) OdmU222 0.0006(7) -0.0013(7) OdmU332 0.0004(7) -0.0010(7) OdmU122 0.0000(6) -0.0007(5) OdmU132 -0.0007(5) 0.0011(5) OdmU232 -0.0004(6) -0.0002(6) Oa2U111 0.0000(4) -0.0020(4) Oa2U221 0.0004(4) 0.0012(4) Oa2U331 0.0001(3) 0.0001(3) Oa2U121 -0.0019(3) 0.0001(3) Oa2U131 0.0000(3) -0.0001(3) Oa2U231 -0.0021(3) 0.0000(3) Oa2U112 -0.0014(6) 0.0005(6) Oa2U222 -0.0005(7) -0.0007(7) Oa2U332 0.0003(7) -0.0003(7) Oa2U122 0.0012(5) 0.0003(5) Oa2U132 0.0002(5) -0.0009(5) Oa2U232 0.0005(5) 0.0001(5) OdoU111 -0.0002(4) 0.0010(4) OdoU221 -0.0016(4) 0.0020(4) OdoU331 0.0001(3) -0.0003(3) OdoU121 0.0013(3) -0.0017(3) OdoU131 -0.0010(3) 0.0003(3) OdoU231 -0.0002(3) 0.0010(3) OdoU112 -0.0010(6) -0.0012(6) OdoU222 0.0007(7) -0.0019(7) OdoU332 -0.0005(7) 0.0010(7) OdoU122 -0.0007(5) 0.0007(5) OdoU132 -0.0008(5) 0.0002(5) OdoU232 -0.0007(6) -0.0003(5) Oa1U111 -0.0031(5) 0.0045(5) Oa1U221 -0.0019(5) 0.0004(5) Oa1U331 -0.0002(3) 0.0010(3) Oa1U121 -0.0037(4) -0.0010(4) Oa1U131 -0.0009(3) 0.0014(3) Oa1U231 -0.0018(3) 0.0002(3) Oa1U112 -0.0001(7) -0.0003(7) Oa1U222 0.0017(8) -0.0002(7) Oa1U332 -0.0023(7) 0.0000(7) Oa1U122 0.0003(6) 0.0016(6) Oa1U132 -0.0010(5) 0.0004(6) Oa1U232 0.0002(6) 0.0004(6) ObmU111 0.0022(4) 0.0029(4) ObmU221 -0.0017(4) 0.0025(5) ObmU331 0.0024(5) 0.0071(5) ObmU121 -0.0005(3) 0.0003(4) ObmU131 0.0027(4) 0.0056(4) ObmU231 0.0006(4) 0.0000(4) ObmU112 -0.0005(7) 0.0009(7) ObmU222 -0.0022(8) -0.0009(8) ObmU332 -0.0003(8) -0.0026(8) ObmU122 0.0002(6) 0.0011(6) ObmU132 0.0000(6) 0.0005(6) ObmU232 -0.0004(6) 0.0027(6) OboU111 0.0004(4) 0.0010(4) OboU221 -0.0018(4) -0.0005(4) OboU331 0.0031(4) -0.0005(4) OboU121 0.0022(3) -0.0004(3) OboU131 0.0016(3) 0.0010(3) OboU231 0.0005(3) 0.0003(3) OboU112 -0.0015(7) 0.0008(7) OboU222 0.0000(7) 0.0003(7) OboU332 0.0008(8) 0.0025(7) OboU122 -0.0016(5) -0.0007(5) OboU132 0.0008(6) 0.0011(6) OboU232 -0.0008(6) -0.0005(6) OcmU111 -0.0033(4) 0.0011(4) OcmU221 0.0020(5) 0.0030(5) OcmU331 -0.0004(4) -0.0002(4) OcmU121 0.0002(3) 0.0027(3) OcmU131 0.0001(3) -0.0004(3) OcmU231 0.0007(3) 0.0005(3) OcmU112 0.0007(6) 0.0010(6) OcmU222 -0.0011(7) 0.0024(7) OcmU332 -0.0002(7) 0.0002(7) OcmU122 0.0010(5) 0.0020(5) OcmU132 -0.0005(5) -0.0005(5) OcmU232 -0.0001(6) 0.0010(5) OcoU111 0.0015(4) 0.0011(4) OcoU221 0.0016(4) -0.0030(5) OcoU331 0.0004(4) -0.0010(4) OcoU121 -0.0003(3) 0.0011(3) OcoU131 0.0016(3) -0.0014(3) OcoU231 -0.0008(3) -0.0002(3) OcoU112 -0.0005(6) 0.0001(6) OcoU222 -0.0024(7) -0.0006(7) OcoU332 -0.0016(7) -0.0005(7) OcoU122 -0.0020(5) 0.0020(5) OcoU132 -0.0013(5) 0.0003(5) OcoU232 -0.0023(6) 0.0008(6) data_67796b _chemical_name_mineral Labradorite _chemical_formula_analytical 'An60 Ab39 Or1' _chemical_formula_sum 'Ca0.6 Na0.4 Al1.6 Si2.4 O8' _chemical_formula_weight 271.8 _chemical_compound_source Tanzania _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1652(3) _cell_length_b 12.8518(2) _cell_length_c 14.2036(4) _cell_angle_alpha 93.5933(9) _cell_angle_beta 116.2311(9) _cell_angle_gamma 90.049(3) _cell_volume 1333.69(7) _cell_modulation_dimension 1 _exptl_crystal_description block loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.048770 0.066330 -0.190800 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 1072 _exptl_absorpt_coefficient_mu 1.314 _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 39876 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 30.56 _diffrn_reflns_theta_full 30.56 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0857 _diffrn_reflns_av_unetI/netI 0.023 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 _diffrn_radiation_probe x-ray _reflns_number_total 10151 _reflns_number_gt 5543 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0355 _refine_ls_wR_factor_gt 0.0869 _refine_ls_R_factor_all 0.0630 _refine_ls_wR_factor_ref 0.0901 _refine_ls_goodness_of_fit_ref 1.66 _refine_ls_goodness_of_fit_gt 2.23 _refine_ls_number_reflns 10151 _refine_ls_number_parameters 640 _refine_ls_number_constraints 251 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_shift/su_max 0.0479 _refine_ls_shift/su_mean 0.0029 _refine_diff_density_max 0.76 _refine_diff_density_min -0.64 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1na Na 0.2679(2) -0.0117(5) 0.0811(6) Uani 0.0274(8) 8 0.4 d ? ? ? M1ca Ca 0.2679(2) -0.0117(5) 0.0811(6) Uani 0.0274(8) 8 0.214(11) d ? ? ? M2ca Ca 0.2702(2) 0.03016(12) 0.04722(13) Uani 0.0181(5) 8 0.386(11) d ? ? ? T1osi Si 0.49405(4) 0.33658(2) -0.10701(2) Uani 0.01024(10) 8 0.4165 d ? ? ? T1msi Si 0.50314(4) 0.31745(2) 0.11584(2) Uani 0.01035(10) 8 0.6705 d ? ? ? T2osi Si 0.68461(4) 0.10881(2) 0.15787(2) Uani 0.01044(10) 8 0.6873 d ? ? ? T2msi Si 0.18079(4) 0.37915(2) 0.17857(2) Uani 0.01011(10) 8 0.6257 d ? ? ? T1oal Al 0.49405(4) 0.33658(2) -0.10701(2) Uani 0.01024(10) 8 0.5835 d ? ? ? T1mal Al 0.50314(4) 0.31745(2) 0.11584(2) Uani 0.01035(10) 8 0.3295 d ? ? ? T2oal Al 0.68461(4) 0.10881(2) 0.15787(2) Uani 0.01044(10) 8 0.3127 d ? ? ? T2mal Al 0.18079(4) 0.37915(2) 0.17857(2) Uani 0.01011(10) 8 0.3743 d ? ? ? Odm O 0.69029(10) 0.36673(6) 0.21601(6) Uani 0.0188(3) 8 1 d ? ? ? Oa2 O 0.57888(9) -0.00765(5) 0.13854(5) Uani 0.0127(2) 8 1 d ? ? ? Odo O 0.30170(10) 0.39340(5) 0.30901(6) Uani 0.0159(3) 8 1 d ? ? ? Oa1 O 0.49836(10) 0.37219(6) 0.01128(6) Uani 0.0174(3) 8 1 d ? ? ? Obm O 0.31622(10) 0.35308(6) 0.12242(7) Uani 0.0218(3) 8 1 d ? ? ? Obo O 0.81120(10) 0.10389(5) 0.09370(6) Uani 0.0168(3) 8 1 d ? ? ? Ocm O 0.51375(10) 0.18838(6) 0.10628(6) Uani 0.0165(3) 8 1 d ? ? ? Oco O 0.48682(10) 0.20902(6) -0.14023(6) Uani 0.0153(3) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1na Na 0.0125(4) 0.0423(13) 0.0241(15) -0.0040(5) 0.0078(5) -0.0195(11) M1ca Ca 0.0125(4) 0.0423(13) 0.0241(15) -0.0040(5) 0.0078(5) -0.0195(11) M2ca Ca 0.0136(5) 0.0223(8) 0.0159(6) 0.0036(4) 0.0050(4) -0.0058(5) T1osi Si 0.01223(13) 0.01008(12) 0.01005(14) -0.00190(10) 0.00659(11) -0.00048(10) T1msi Si 0.01267(13) 0.01013(12) 0.00963(14) 0.00189(10) 0.00640(11) -0.00094(10) T2osi Si 0.01224(13) 0.00772(11) 0.01232(14) -0.00036(9) 0.00655(11) -0.00130(10) T2msi Si 0.01171(13) 0.00847(12) 0.01136(14) 0.00001(9) 0.00626(11) 0.00022(10) T1oal Al 0.01223(13) 0.01008(12) 0.01005(14) -0.00190(10) 0.00659(11) -0.00048(10) T1mal Al 0.01267(13) 0.01013(12) 0.00963(14) 0.00189(10) 0.00640(11) -0.00094(10) T2oal Al 0.01224(13) 0.00772(11) 0.01232(14) -0.00036(9) 0.00655(11) -0.00130(10) T2mal Al 0.01171(13) 0.00847(12) 0.01136(14) 0.00001(9) 0.00626(11) 0.00022(10) Odm O 0.0176(4) 0.0154(3) 0.0153(4) 0.0017(3) 0.0005(3) -0.0039(3) Oa2 O 0.0162(3) 0.0104(3) 0.0122(3) -0.0007(2) 0.0071(3) -0.0003(3) Odo O 0.0180(4) 0.0128(3) 0.0128(4) -0.0009(3) 0.0032(3) -0.0002(3) Oa1 O 0.0261(4) 0.0177(3) 0.0115(4) 0.0003(3) 0.0113(3) 0.0003(3) Obm O 0.0195(4) 0.0177(4) 0.0331(5) 0.0005(3) 0.0170(4) -0.0037(3) Obo O 0.0183(4) 0.0122(3) 0.0239(4) -0.0021(3) 0.0135(3) -0.0019(3) Ocm O 0.0184(4) 0.0155(3) 0.0137(4) 0.0031(3) 0.0060(3) -0.0028(3) Oco O 0.0173(4) 0.0145(3) 0.0152(4) -0.0026(3) 0.0085(3) -0.0004(3) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1na 0.4 M1ca 0.214(11) M2ca 0.386(11) T1osi 0.4165 T1msi 0.6705 T2osi 0.6873 T2msi 0.6257 T1oal 0.5835 T1mal 0.3295 T2oal 0.3127 T2mal 0.3743 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1nao1 M1na 1 M1nao2 M1na 2 M1cao1 M1ca 1 M1cao2 M1ca 2 M2cao1 M2ca 1 M2cao2 M2ca 2 T1osio1 T1osi 1 T1osio2 T1osi 2 T1msio1 T1msi 1 T1msio2 T1msi 2 T2osio1 T2osi 1 T2osio2 T2osi 2 T2msio1 T2msi 1 T2msio2 T2msi 2 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1malo1 T1mal 1 T1malo2 T1mal 2 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2malo1 T2mal 1 T2malo2 T2mal 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1nao1 -0.056(3) 0.070(3) M1nao2 -0.161(4) 0.056(4) M1cao1 -0.111(7) 0.05(2) M1cao2 0.014(13) -0.014(7) M2cao1 0.173(7) -0.11(2) M2cao2 0.151(14) -0.024(8) T1osio1 0.4484 -0.0183 T1osio2 0.0528 -0.0339 T1msio1 -0.3776 0.1822 T1msio2 -0.0454 0.0863 T2osio1 0.3331 -0.0244 T2osio2 -0.0719 0.01 T2msio1 0.4197 0.0569 T2msio2 -0.1078 -0.0332 T1oalo1 -0.4484 0.0183 T1oalo2 -0.0528 0.0339 T1malo1 0.3776 -0.1822 T1malo2 0.0454 -0.0863 T2oalo1 -0.3331 0.0244 T2oalo2 0.0719 -0.01 T2malo1 -0.4197 -0.0569 T2malo2 0.1078 0.0332 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1nax1 M1na x 1 M1nay1 M1na y 1 M1naz1 M1na z 1 M1nax2 M1na x 2 M1nay2 M1na y 2 M1naz2 M1na z 2 M1cax1 M1ca x 1 M1cay1 M1ca y 1 M1caz1 M1ca z 1 M1cax2 M1ca x 2 M1cay2 M1ca y 2 M1caz2 M1ca z 2 M2cax1 M2ca x 1 M2cay1 M2ca y 1 M2caz1 M2ca z 1 M2cax2 M2ca x 2 M2cay2 M2ca y 2 M2caz2 M2ca z 2 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.0017(3) 0.0005(4) M1nay1 0.0050(6) -0.0274(9) M1naz1 -0.0046(5) 0.0101(9) M1nax2 -0.0022(3) -0.0047(3) M1nay2 -0.0048(6) 0.0003(5) M1naz2 0.0033(5) -0.0013(4) M1cax1 -0.0017(3) 0.0005(4) M1cay1 0.0050(6) -0.0274(9) M1caz1 -0.0046(5) 0.0101(9) M1cax2 -0.0022(3) -0.0047(3) M1cay2 -0.0048(6) 0.0003(5) M1caz2 0.0033(5) -0.0013(4) M2cax1 -0.00466(15) 0.0023(3) M2cay1 -0.00299(10) -0.0041(2) M2caz1 0.00098(13) -0.0008(3) M2cax2 0.0016(3) -0.0019(3) M2cay2 0.0027(2) 0.00006(16) M2caz2 -0.0012(2) -0.00077(17) T1osix1 -0.00227(5) -0.00614(5) T1osiy1 0.00199(3) 0.00948(3) T1osiz1 0.00339(3) 0.00106(3) T1osix2 0.00021(8) -0.00361(8) T1osiy2 0.00126(4) 0.00065(4) T1osiz2 -0.00066(5) -0.00114(5) T1msix1 -0.00283(5) 0.00701(5) T1msiy1 -0.00112(3) 0.00893(3) T1msiz1 0.00293(3) -0.00094(3) T1msix2 -0.00014(8) -0.00275(8) T1msiy2 0.00001(4) 0.00003(4) T1msiz2 -0.00054(5) -0.00061(5) T2osix1 -0.00452(5) 0.00247(5) T2osiy1 -0.00270(3) 0.00577(3) T2osiz1 0.00134(3) -0.00164(3) T2osix2 -0.00106(8) -0.00305(8) T2osiy2 -0.00013(4) 0.00042(4) T2osiz2 0.00067(5) -0.00121(5) T2msix1 -0.00266(5) 0.00465(5) T2msiy1 0.00262(3) -0.00693(3) T2msiz1 0.00299(3) 0.00008(3) T2msix2 -0.00138(8) -0.00304(8) T2msiy2 -0.00055(4) 0.00059(4) T2msiz2 0.00030(5) -0.00064(5) T1oalx1 -0.00227(5) -0.00614(5) T1oaly1 0.00199(3) 0.00948(3) T1oalz1 0.00339(3) 0.00106(3) T1oalx2 0.00021(8) -0.00361(8) T1oaly2 0.00126(4) 0.00065(4) T1oalz2 -0.00066(5) -0.00114(5) T1malx1 -0.00283(5) 0.00701(5) T1maly1 -0.00112(3) 0.00893(3) T1malz1 0.00293(3) -0.00094(3) T1malx2 -0.00014(8) -0.00275(8) T1maly2 0.00001(4) 0.00003(4) T1malz2 -0.00054(5) -0.00061(5) T2oalx1 -0.00452(5) 0.00247(5) T2oaly1 -0.00270(3) 0.00577(3) T2oalz1 0.00134(3) -0.00164(3) T2oalx2 -0.00106(8) -0.00305(8) T2oaly2 -0.00013(4) 0.00042(4) T2oalz2 0.00067(5) -0.00121(5) T2malx1 -0.00266(5) 0.00465(5) T2maly1 0.00262(3) -0.00693(3) T2malz1 0.00299(3) 0.00008(3) T2malx2 -0.00138(8) -0.00304(8) T2maly2 -0.00055(4) 0.00059(4) T2malz2 0.00030(5) -0.00064(5) Odmx1 0.00864(12) 0.00210(12) Odmy1 0.00214(7) 0.00921(7) Odmz1 0.00160(7) -0.00130(7) Odmx2 0.00035(17) -0.00261(18) Odmy2 -0.00067(9) -0.00049(10) Odmz2 -0.00062(11) -0.00193(11) Oa2x1 -0.00279(11) -0.00391(11) Oa2y1 0.00091(6) 0.00802(6) Oa2z1 -0.00017(7) 0.00006(7) Oa2x2 -0.00355(17) -0.00303(17) Oa2y2 -0.00038(9) 0.00067(9) Oa2z2 0.00024(10) -0.00163(10) Odox1 -0.00900(12) 0.00522(12) Odoy1 0.00160(6) -0.00975(7) Odoz1 -0.00096(7) 0.00003(7) Odox2 -0.00059(17) -0.00504(18) Odoy2 0.00046(9) 0.00110(9) Odoz2 0.00161(11) -0.00033(11) Oa1x1 -0.01004(13) -0.00165(13) Oa1y1 -0.00111(7) 0.01405(7) Oa1z1 -0.00186(7) 0.00165(7) Oa1x2 0.00172(19) -0.00433(18) Oa1y2 0.00172(10) -0.00064(10) Oa1z2 -0.00049(11) -0.00052(11) Obmx1 -0.00222(13) 0.01010(13) Obmy1 -0.00155(7) -0.00090(7) Obmz1 0.01018(8) 0.00385(8) Obmx2 -0.00075(18) 0.00058(18) Obmy2 0.00170(10) -0.00048(10) Obmz2 -0.00117(12) 0.00136(12) Obox1 -0.00740(12) 0.00478(12) Oboy1 -0.00109(6) -0.00633(6) Oboz1 0.00417(7) 0.00017(7) Obox2 0.00086(18) -0.00462(18) Oboy2 -0.00228(9) 0.00173(9) Oboz2 0.00027(11) -0.00219(11) Ocmx1 0.00029(13) 0.01360(12) Ocmy1 -0.00502(7) 0.01207(7) Ocmz1 0.00327(7) -0.00517(7) Ocmx2 -0.00322(18) -0.00384(18) Ocmy2 -0.00068(10) 0.00071(10) Ocmz2 -0.00158(11) -0.00034(11) Ocox1 0.00140(12) -0.01081(12) Ocoy1 0.00670(7) 0.00958(7) Ocoz1 0.00526(7) 0.00147(7) Ocox2 0.00139(18) -0.00319(17) Ocoy2 0.00239(10) 0.00038(9) Ocoz2 -0.00030(11) -0.00163(11) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id M1naU111 M1na U11 1 M1naU221 M1na U22 1 M1naU331 M1na U33 1 M1naU121 M1na U12 1 M1naU131 M1na U13 1 M1naU231 M1na U23 1 M1naU112 M1na U11 2 M1naU222 M1na U22 2 M1naU332 M1na U33 2 M1naU122 M1na U12 2 M1naU132 M1na U13 2 M1naU232 M1na U23 2 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M1caU112 M1ca U11 2 M1caU222 M1ca U22 2 M1caU332 M1ca U33 2 M1caU122 M1ca U12 2 M1caU132 M1ca U13 2 M1caU232 M1ca U23 2 M2caU111 M2ca U11 1 M2caU221 M2ca U22 1 M2caU331 M2ca U33 1 M2caU121 M2ca U12 1 M2caU131 M2ca U13 1 M2caU231 M2ca U23 1 M2caU112 M2ca U11 2 M2caU222 M2ca U22 2 M2caU332 M2ca U33 2 M2caU122 M2ca U12 2 M2caU132 M2ca U13 2 M2caU232 M2ca U23 2 T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0020(6) 0.0001(7) M1naU221 0.006(2) -0.0116(19) M1naU331 0.0004(16) -0.007(3) M1naU121 0.0013(8) -0.0064(8) M1naU131 -0.0013(7) 0.0041(8) M1naU231 -0.0002(17) 0.0080(19) M1naU112 -0.0021(8) 0.0000(8) M1naU222 0.014(2) 0.006(2) M1naU332 -0.0048(19) 0.0003(17) M1naU122 -0.0060(8) -0.0026(8) M1naU132 0.0019(8) 0.0007(8) M1naU232 0.0023(15) -0.0036(16) M1caU111 -0.0020(6) 0.0001(7) M1caU221 0.006(2) -0.0116(19) M1caU331 0.0004(16) -0.007(3) M1caU121 0.0013(8) -0.0064(8) M1caU131 -0.0013(7) 0.0041(8) M1caU231 -0.0002(17) 0.0080(19) M1caU112 -0.0021(8) 0.0000(8) M1caU222 0.014(2) 0.006(2) M1caU332 -0.0048(19) 0.0003(17) M1caU122 -0.0060(8) -0.0026(8) M1caU132 0.0019(8) 0.0007(8) M1caU232 0.0023(15) -0.0036(16) M2caU111 -0.0001(4) 0.0015(8) M2caU221 -0.0026(6) 0.0180(14) M2caU331 -0.0026(6) 0.0074(12) M2caU121 -0.0007(3) 0.0038(7) M2caU131 0.0008(4) -0.0005(7) M2caU231 0.0021(4) -0.0072(10) M2caU112 -0.0012(9) 0.0000(8) M2caU222 -0.0082(11) -0.0033(9) M2caU332 -0.0024(11) -0.0019(10) M2caU122 -0.0010(7) 0.0002(6) M2caU132 0.0008(8) 0.0012(7) M2caU232 0.0016(8) 0.0035(7) T1osiU111 0.00022(19) 0.00004(19) T1osiU221 0.00067(17) -0.00098(16) T1osiU331 -0.0012(2) 0.00038(19) T1osiU121 -0.00102(14) 0.00001(14) T1osiU131 -0.00024(16) 0.00018(16) T1osiU231 -0.00065(14) -0.00007(14) T1osiU112 0.0000(3) -0.0003(3) T1osiU222 0.0018(3) -0.0003(3) T1osiU332 -0.0001(3) 0.0000(3) T1osiU122 -0.0010(2) 0.0001(2) T1osiU132 -0.0002(3) 0.0001(3) T1osiU232 -0.0001(2) -0.0002(2) T1msiU111 -0.00001(19) -0.00001(18) T1msiU221 -0.00050(16) 0.00133(16) T1msiU331 0.00021(19) 0.00036(19) T1msiU121 -0.00067(14) 0.00012(13) T1msiU131 0.00029(16) 0.00035(16) T1msiU231 -0.00016(14) 0.00015(13) T1msiU112 0.0002(3) 0.0004(3) T1msiU222 0.0017(3) 0.0001(3) T1msiU332 -0.0004(3) -0.0007(3) T1msiU122 0.0006(2) 0.0003(2) T1msiU132 -0.0002(3) 0.0001(3) T1msiU232 -0.0004(2) 0.0002(2) T2osiU111 -0.00033(19) -0.00075(18) T2osiU221 -0.00012(15) 0.00060(15) T2osiU331 0.0013(2) -0.00037(19) T2osiU121 -0.00022(13) -0.00035(13) T2osiU131 0.00001(16) 0.00002(16) T2osiU231 -0.00097(14) -0.00036(13) T2osiU112 -0.0004(3) 0.0003(3) T2osiU222 0.0007(2) 0.0003(2) T2osiU332 0.0009(4) -0.0002(3) T2osiU122 0.0000(2) 0.0002(2) T2osiU132 0.0002(3) 0.0001(3) T2osiU232 -0.0006(2) 0.0002(2) T2msiU111 0.00026(19) 0.00019(18) T2msiU221 -0.00136(16) -0.00032(15) T2msiU331 0.00055(19) 0.00021(19) T2msiU121 0.00067(13) 0.00018(13) T2msiU131 -0.00002(16) 0.00037(16) T2msiU231 -0.00032(14) 0.00022(13) T2msiU112 -0.0006(3) 0.0000(3) T2msiU222 0.0011(3) 0.0001(3) T2msiU332 -0.0001(3) -0.0004(3) T2msiU122 -0.0007(2) -0.0001(2) T2msiU132 -0.0003(3) -0.0001(3) T2msiU232 -0.0001(2) 0.0000(2) T1oalU111 0.00022(19) 0.00004(19) T1oalU221 0.00067(17) -0.00098(16) T1oalU331 -0.0012(2) 0.00038(19) T1oalU121 -0.00102(14) 0.00001(14) T1oalU131 -0.00024(16) 0.00018(16) T1oalU231 -0.00065(14) -0.00007(14) T1oalU112 0.0000(3) -0.0003(3) T1oalU222 0.0018(3) -0.0003(3) T1oalU332 -0.0001(3) 0.0000(3) T1oalU122 -0.0010(2) 0.0001(2) T1oalU132 -0.0002(3) 0.0001(3) T1oalU232 -0.0001(2) -0.0002(2) T1malU111 -0.00001(19) -0.00001(18) T1malU221 -0.00050(16) 0.00133(16) T1malU331 0.00021(19) 0.00036(19) T1malU121 -0.00067(14) 0.00012(13) T1malU131 0.00029(16) 0.00035(16) T1malU231 -0.00016(14) 0.00015(13) T1malU112 0.0002(3) 0.0004(3) T1malU222 0.0017(3) 0.0001(3) T1malU332 -0.0004(3) -0.0007(3) T1malU122 0.0006(2) 0.0003(2) T1malU132 -0.0002(3) 0.0001(3) T1malU232 -0.0004(2) 0.0002(2) T2oalU111 -0.00033(19) -0.00075(18) T2oalU221 -0.00012(15) 0.00060(15) T2oalU331 0.0013(2) -0.00037(19) T2oalU121 -0.00022(13) -0.00035(13) T2oalU131 0.00001(16) 0.00002(16) T2oalU231 -0.00097(14) -0.00036(13) T2oalU112 -0.0004(3) 0.0003(3) T2oalU222 0.0007(2) 0.0003(2) T2oalU332 0.0009(4) -0.0002(3) T2oalU122 0.0000(2) 0.0002(2) T2oalU132 0.0002(3) 0.0001(3) T2oalU232 -0.0006(2) 0.0002(2) T2malU111 0.00026(19) 0.00019(18) T2malU221 -0.00136(16) -0.00032(15) T2malU331 0.00055(19) 0.00021(19) T2malU121 0.00067(13) 0.00018(13) T2malU131 -0.00002(16) 0.00037(16) T2malU231 -0.00032(14) 0.00022(13) T2malU112 -0.0006(3) 0.0000(3) T2malU222 0.0011(3) 0.0001(3) T2malU332 -0.0001(3) -0.0004(3) T2malU122 -0.0007(2) -0.0001(2) T2malU132 -0.0003(3) -0.0001(3) T2malU232 -0.0001(2) 0.0000(2) OdmU111 0.0001(5) 0.0026(5) OdmU221 -0.0010(5) 0.0003(4) OdmU331 0.0001(5) -0.0004(5) OdmU121 -0.0001(4) 0.0008(4) OdmU131 -0.0002(4) -0.0019(4) OdmU231 -0.0018(4) -0.0007(4) OdmU112 -0.0003(8) 0.0013(8) OdmU222 0.0023(7) 0.0002(7) OdmU332 0.0004(9) -0.0021(9) OdmU122 0.0005(6) -0.0004(6) OdmU132 -0.0012(7) 0.0004(7) OdmU232 -0.0014(6) 0.0007(6) Oa2U111 0.0000(5) -0.0027(5) Oa2U221 0.0001(4) 0.0013(4) Oa2U331 -0.0001(5) -0.0001(5) Oa2U121 -0.0022(3) 0.0003(3) Oa2U131 0.0002(4) -0.0008(4) Oa2U231 -0.0020(3) 0.0006(3) Oa2U112 -0.0003(8) -0.0001(8) Oa2U222 0.0004(6) 0.0003(6) Oa2U332 0.0002(8) 0.0009(8) Oa2U122 0.0007(5) 0.0004(5) Oa2U132 0.0008(7) -0.0003(7) Oa2U232 0.0002(6) 0.0001(6) OdoU111 -0.0003(5) 0.0003(5) OdoU221 -0.0021(4) 0.0006(4) OdoU331 0.0004(5) 0.0002(5) OdoU121 0.0017(4) -0.0010(4) OdoU131 -0.0008(4) 0.0003(4) OdoU231 0.0002(4) 0.0015(4) OdoU112 -0.0006(8) -0.0030(8) OdoU222 0.0013(7) -0.0013(6) OdoU332 -0.0001(9) 0.0002(9) OdoU122 -0.0008(6) 0.0008(6) OdoU132 -0.0016(7) 0.0003(7) OdoU232 -0.0008(6) 0.0003(6) Oa1U111 -0.0032(6) 0.0056(5) Oa1U221 -0.0020(5) 0.0006(5) Oa1U331 0.0002(5) 0.0014(5) Oa1U121 -0.0039(4) -0.0011(4) Oa1U131 -0.0008(5) 0.0022(4) Oa1U231 -0.0016(4) 0.0001(4) Oa1U112 0.0001(8) -0.0008(9) Oa1U222 0.0035(7) 0.0003(7) Oa1U332 -0.0012(8) 0.0000(8) Oa1U122 0.0001(6) 0.0013(6) Oa1U132 -0.0001(7) 0.0000(7) Oa1U232 0.0004(6) 0.0000(6) ObmU111 0.0031(5) 0.0030(5) ObmU221 -0.0024(4) 0.0021(5) ObmU331 0.0028(7) 0.0084(6) ObmU121 -0.0004(4) 0.0013(4) ObmU131 0.0033(5) 0.0061(5) ObmU231 0.0004(4) 0.0008(4) ObmU112 -0.0006(9) 0.0006(8) ObmU222 -0.0021(7) -0.0015(7) ObmU332 0.0026(10) -0.0029(10) ObmU122 0.0001(6) 0.0011(6) ObmU132 0.0007(8) -0.0001(8) ObmU232 -0.0008(7) 0.0033(7) OboU111 -0.0003(5) 0.0006(5) OboU221 -0.0015(4) -0.0001(4) OboU331 0.0035(6) 0.0001(5) OboU121 0.0023(4) -0.0004(4) OboU131 0.0015(5) 0.0007(5) OboU231 0.0003(4) 0.0002(4) OboU112 -0.0010(8) 0.0018(8) OboU222 0.0009(7) 0.0004(7) OboU332 0.0015(9) 0.0037(9) OboU122 -0.0015(6) 0.0001(6) OboU132 0.0003(7) 0.0031(7) OboU232 -0.0018(6) -0.0012(6) OcmU111 -0.0038(5) 0.0015(5) OcmU221 0.0026(5) 0.0018(5) OcmU331 -0.0003(5) 0.0008(5) OcmU121 0.0004(4) 0.0015(4) OcmU131 0.0003(4) 0.0006(4) OcmU231 0.0004(4) 0.0002(4) OcmU112 0.0016(8) 0.0009(8) OcmU222 0.0008(7) 0.0016(7) OcmU332 0.0000(8) -0.0004(9) OcmU122 0.0015(6) 0.0017(6) OcmU132 -0.0008(7) -0.0001(7) OcmU232 -0.0010(6) 0.0008(6) OcoU111 0.0014(5) 0.0000(5) OcoU221 0.0012(5) -0.0024(5) OcoU331 0.0011(5) -0.0006(5) OcoU121 -0.0002(4) 0.0014(4) OcoU131 0.0018(4) -0.0010(4) OcoU231 -0.0003(4) 0.0004(4) OcoU112 -0.0003(8) 0.0003(8) OcoU222 -0.0009(6) 0.0011(7) OcoU332 0.0001(9) -0.0003(9) OcoU122 -0.0020(6) 0.0019(6) OcoU132 -0.0009(7) -0.0001(7) OcoU232 -0.0016(6) 0.0018(6) data_Dul-15-6A _chemical_name_mineral Labradorite _chemical_formula_analytical 'An64 Ab35 Or1' _chemical_formula_sum 'Ca0.64 Na0.36 Al1.64 Si2.36 O8' _chemical_formula_weight 272.5 _chemical_compound_source 'Duluth, MN, USA' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1,x2,x3+1/2,x4+1/2 4 -x1,-x2,-x3+1/2,-x4+1/2 5 x1+1/2,x2+1/2,x3,x4+1/2 6 -x1+1/2,-x2+1/2,-x3,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1684(3) _cell_length_b 12.8620(2) _cell_length_c 14.2016(2) _cell_angle_alpha 93.5396(7) _cell_angle_beta 116.1820(6) _cell_angle_gamma 90.236(3) _cell_volume 1335.59(6) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.038820 0.065080 -0.167260 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 1081 _exptl_absorpt_coefficient_mu 1.338 _exptl_crystal_description block _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 53585 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 33.64 _diffrn_reflns_theta_full 32.44 _diffrn_measured_fraction_theta_max 0.92 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0812 _diffrn_reflns_av_unetI/netI 0.0165 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 _diffrn_radiation_probe x-ray _reflns_number_total 12249 _reflns_number_gt 7543 _reflns_threshold_expression I>\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0307 _refine_ls_wR_factor_gt 0.0953 _refine_ls_R_factor_all 0.0490 _refine_ls_wR_factor_ref 0.0997 _refine_ls_goodness_of_fit_ref 1.33 _refine_ls_goodness_of_fit_gt 1.65 _refine_ls_number_reflns 12249 _refine_ls_number_parameters 640 _refine_ls_number_constraints 251 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_shift/su_max 0.0305 _refine_ls_shift/su_mean 0.0039 _refine_diff_density_max 0.82 _refine_diff_density_min -0.51 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1na Na 0.26621(11) -0.0121(3) 0.0823(2) Uani 0.0226(5) 8 0.36 d ? ? ? M1ca Ca 0.26621(11) -0.0121(3) 0.0823(2) Uani 0.0226(5) 8 0.207(5) d ? ? ? M2ca Ca 0.27071(7) 0.03150(5) 0.04657(8) Uani 0.01313(19) 8 0.433(5) d ? ? ? T1osi Si 0.49422(3) 0.337024(15) -0.107269(16) Uani 0.00619(7) 8 0.443 d ? ? ? T1msi Si 0.50285(3) 0.317151(15) 0.115774(16) Uani 0.00655(7) 8 0.6419 d ? ? ? T2osi Si 0.68406(3) 0.108710(15) 0.157831(17) Uani 0.00696(7) 8 0.6622 d ? ? ? T2msi Si 0.18046(3) 0.378931(15) 0.178696(16) Uani 0.00665(7) 8 0.6129 d ? ? ? T1oal Al 0.49422(3) 0.337024(15) -0.107269(16) Uani 0.00619(7) 8 0.557 d ? ? ? T1mal Al 0.50285(3) 0.317151(15) 0.115774(16) Uani 0.00655(7) 8 0.3581 d ? ? ? T2oal Al 0.68406(3) 0.108710(15) 0.157831(17) Uani 0.00696(7) 8 0.3378 d ? ? ? T2mal Al 0.18046(3) 0.378931(15) 0.178696(16) Uani 0.00665(7) 8 0.3871 d ? ? ? Odm O 0.69045(8) 0.36624(5) 0.21606(5) Uani 0.0175(2) 8 1 d ? ? ? Oa2 O 0.57788(7) -0.00820(4) 0.13886(4) Uani 0.00935(17) 8 1 d ? ? ? Odo O 0.30184(8) 0.39369(4) 0.30900(4) Uani 0.01337(18) 8 1 d ? ? ? Oa1 O 0.49830(8) 0.37260(4) 0.01082(4) Uani 0.0149(2) 8 1 d ? ? ? Obm O 0.31605(8) 0.35351(5) 0.12226(6) Uani 0.0197(2) 8 1 d ? ? ? Obo O 0.81135(8) 0.10301(5) 0.09365(5) Uani 0.0144(2) 8 1 d ? ? ? Ocm O 0.51266(7) 0.18789(4) 0.10582(4) Uani 0.01338(18) 8 1 d ? ? ? Oco O 0.48719(8) 0.21004(4) -0.14068(4) Uani 0.01252(18) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1na Na 0.0049(2) 0.0434(10) 0.0151(7) -0.0042(3) 0.0031(3) -0.0183(7) M1ca Ca 0.0049(2) 0.0434(10) 0.0151(7) -0.0042(3) 0.0031(3) -0.0183(7) M2ca Ca 0.0079(2) 0.0173(3) 0.0104(3) 0.00363(17) 0.00113(17) -0.00403(19) T1osi Si 0.00520(9) 0.00795(9) 0.00444(10) -0.00162(7) 0.00122(7) 0.00078(7) T1msi Si 0.00606(9) 0.00854(9) 0.00393(10) 0.00236(7) 0.00120(7) 0.00031(7) T2osi Si 0.00543(10) 0.00588(9) 0.00781(10) 0.00031(7) 0.00137(8) 0.00003(7) T2msi Si 0.00522(9) 0.00650(9) 0.00679(10) 0.00048(7) 0.00123(8) 0.00137(7) T1oal Al 0.00520(9) 0.00795(9) 0.00444(10) -0.00162(7) 0.00122(7) 0.00078(7) T1mal Al 0.00606(9) 0.00854(9) 0.00393(10) 0.00236(7) 0.00120(7) 0.00031(7) T2oal Al 0.00543(10) 0.00588(9) 0.00781(10) 0.00031(7) 0.00137(8) 0.00003(7) T2mal Al 0.00522(9) 0.00650(9) 0.00679(10) 0.00048(7) 0.00123(8) 0.00137(7) Odm O 0.0132(3) 0.0146(3) 0.0134(3) 0.0023(2) -0.0037(2) -0.0032(2) Oa2 O 0.0087(2) 0.0088(2) 0.0087(2) 0.00032(18) 0.00212(20) 0.00177(17) Odo O 0.0117(2) 0.0121(2) 0.0090(3) -0.00020(19) -0.0021(2) 0.00071(18) Oa1 O 0.0212(3) 0.0176(3) 0.0081(3) 0.0018(2) 0.0082(2) 0.00227(19) Obm O 0.0142(3) 0.0166(3) 0.0318(4) 0.0005(2) 0.0138(3) -0.0034(2) Obo O 0.0131(3) 0.0115(2) 0.0203(3) -0.00149(19) 0.0094(2) -0.0013(2) Ocm O 0.0117(2) 0.0141(2) 0.0100(3) 0.00436(19) 0.0010(2) -0.00146(19) Oco O 0.0113(2) 0.0141(2) 0.0106(3) -0.00221(19) 0.0034(2) 0.00121(19) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1na 0.36 M1ca 0.207(5) M2ca 0.433(5) T1osi 0.443 T1msi 0.6419 T2osi 0.6622 T2msi 0.6129 T1oal 0.557 T1mal 0.3581 T2oal 0.3378 T2mal 0.3871 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1nao1 M1na 1 M1nao2 M1na 2 M1cao1 M1ca 1 M1cao2 M1ca 2 M2cao1 M2ca 1 M2cao2 M2ca 2 T1osio1 T1osi 1 T1osio2 T1osi 2 T1msio1 T1msi 1 T1msio2 T1msi 2 T2osio1 T2osi 1 T2osio2 T2osi 2 T2msio1 T2msi 1 T2msio2 T2msi 2 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1malo1 T1mal 1 T1malo2 T1mal 2 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2malo1 T2mal 1 T2malo2 T2mal 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1nao1 -0.0576(16) 0.0486(17) M1nao2 -0.1050(17) 0.0331(17) M1cao1 -0.083(4) 0.085(8) M1cao2 0.044(5) -0.010(4) M2cao1 0.148(4) -0.125(8) M2cao2 0.064(5) -0.017(4) T1osio1 0.4593 0.0189 T1osio2 0.0311 -0.0293 T1msio1 -0.3854 0.1295 T1msio2 -0.0408 0.056 T2osio1 0.3528 -0.0185 T2osio2 -0.058 0.0069 T2msio1 0.4169 0.0404 T2msio2 -0.0806 -0.018 T1oalo1 -0.4593 -0.0189 T1oalo2 -0.0311 0.0293 T1malo1 0.3854 -0.1295 T1malo2 0.0408 -0.056 T2oalo1 -0.3528 0.0185 T2oalo2 0.058 -0.0069 T2malo1 -0.4169 -0.0404 T2malo2 0.0806 0.018 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1nax1 M1na x 1 M1nay1 M1na y 1 M1naz1 M1na z 1 M1nax2 M1na x 2 M1nay2 M1na y 2 M1naz2 M1na z 2 M1cax1 M1ca x 1 M1cay1 M1ca y 1 M1caz1 M1ca z 1 M1cax2 M1ca x 2 M1cay2 M1ca y 2 M1caz2 M1ca z 2 M2cax1 M2ca x 1 M2cay1 M2ca y 1 M2caz1 M2ca z 1 M2cax2 M2ca x 2 M2cay2 M2ca y 2 M2caz2 M2ca z 2 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.00221(12) 0.00237(17) M1nay1 0.0072(3) -0.0223(5) M1naz1 -0.0056(2) 0.0070(4) M1nax2 -0.00176(12) -0.00394(12) M1nay2 -0.0002(3) -0.0008(3) M1naz2 0.0005(2) -0.0009(2) M1cax1 -0.00221(12) 0.00237(17) M1cay1 0.0072(3) -0.0223(5) M1caz1 -0.0056(2) 0.0070(4) M1cax2 -0.00176(12) -0.00394(12) M1cay2 -0.0002(3) -0.0008(3) M1caz2 0.0005(2) -0.0009(2) M2cax1 -0.00470(7) 0.00195(12) M2cay1 -0.00330(5) -0.00209(9) M2caz1 0.00092(7) -0.00239(15) M2cax2 0.00110(10) -0.00262(9) M2cay2 0.00186(7) 0.00000(7) M2caz2 -0.00185(11) -0.00030(8) T1osix1 -0.00250(3) -0.00558(3) T1osiy1 0.002304(17) 0.008460(18) T1osiz1 0.003819(17) 0.000971(17) T1osix2 0.00024(3) -0.00355(3) T1osiy2 0.00103(2) 0.00062(2) T1osiz2 -0.00061(2) -0.00103(2) T1msix1 -0.00314(3) 0.00636(3) T1msiy1 -0.001343(17) 0.007866(18) T1msiz1 0.003201(16) -0.000798(17) T1msix2 -0.00021(3) -0.00283(3) T1msiy2 -0.00004(2) 0.00024(2) T1msiz2 -0.00035(2) -0.00058(2) T2osix1 -0.00485(3) 0.00255(3) T2osiy1 -0.002973(16) 0.005162(17) T2osiz1 0.001281(17) -0.001376(17) T2osix2 -0.00083(3) -0.00313(3) T2osiy2 -0.00007(2) 0.000441(19) T2osiz2 0.00052(2) -0.00099(2) T2msix1 -0.00331(3) 0.00371(3) T2msiy1 0.002865(17) -0.006066(17) T2msiz1 0.002990(17) -0.000054(17) T2msix2 -0.00122(3) -0.00310(3) T2msiy2 -0.00043(2) 0.00057(2) T2msiz2 0.00032(2) -0.00059(2) T1oalx1 -0.00250(3) -0.00558(3) T1oaly1 0.002304(17) 0.008460(18) T1oalz1 0.003819(17) 0.000971(17) T1oalx2 0.00024(3) -0.00355(3) T1oaly2 0.00103(2) 0.00062(2) T1oalz2 -0.00061(2) -0.00103(2) T1malx1 -0.00314(3) 0.00636(3) T1maly1 -0.001343(17) 0.007866(18) T1malz1 0.003201(16) -0.000798(17) T1malx2 -0.00021(3) -0.00283(3) T1maly2 -0.00004(2) 0.00024(2) T1malz2 -0.00035(2) -0.00058(2) T2oalx1 -0.00485(3) 0.00255(3) T2oaly1 -0.002973(16) 0.005162(17) T2oalz1 0.001281(17) -0.001376(17) T2oalx2 -0.00083(3) -0.00313(3) T2oaly2 -0.00007(2) 0.000441(19) T2oalz2 0.00052(2) -0.00099(2) T2malx1 -0.00331(3) 0.00371(3) T2maly1 0.002865(17) -0.006066(17) T2malz1 0.002990(17) -0.000054(17) T2malx2 -0.00122(3) -0.00310(3) T2maly2 -0.00043(2) 0.00057(2) T2malz2 0.00032(2) -0.00059(2) Odmx1 0.00869(8) 0.00257(8) Odmy1 0.00254(5) 0.00824(5) Odmz1 0.00202(5) -0.00104(4) Odmx2 0.00029(8) -0.00262(8) Odmy2 -0.00057(5) -0.00017(5) Odmz2 -0.00044(5) -0.00148(5) Oa2x1 -0.00238(7) -0.00246(7) Oa2y1 0.00065(4) 0.00709(4) Oa2z1 -0.00027(4) 0.00034(4) Oa2x2 -0.00286(8) -0.00323(8) Oa2y2 -0.00034(5) 0.00066(5) Oa2z2 0.00023(5) -0.00134(5) Odox1 -0.00908(7) 0.00398(7) Odoy1 0.00172(4) -0.00867(5) Odoz1 -0.00123(4) -0.00009(4) Odox2 -0.00058(8) -0.00471(8) Odoy2 0.00048(5) 0.00101(5) Odoz2 0.00125(5) -0.00041(5) Oa1x1 -0.01020(8) -0.00104(8) Oa1y1 -0.00119(5) 0.01224(5) Oa1z1 -0.00178(4) 0.00124(4) Oa1x2 0.00126(9) -0.00377(9) Oa1y2 0.00139(5) -0.00026(5) Oa1z2 -0.00039(5) -0.00052(5) Obmx1 -0.00320(8) 0.00840(8) Obmy1 -0.00147(5) -0.00069(5) Obmz1 0.01001(5) 0.00309(5) Obmx2 -0.00078(9) -0.00048(9) Obmy2 0.00126(5) -0.00019(5) Obmz2 -0.00087(6) 0.00109(6) Obox1 -0.00839(7) 0.00464(8) Oboy1 -0.00090(4) -0.00541(4) Oboz1 0.00393(5) 0.00043(5) Obox2 0.00042(8) -0.00412(8) Oboy2 -0.00189(5) 0.00146(5) Oboz2 0.00005(5) -0.00158(5) Ocmx1 0.00040(7) 0.01224(8) Ocmy1 -0.00533(4) 0.01025(5) Ocmz1 0.00376(4) -0.00458(4) Ocmx2 -0.00287(8) -0.00390(8) Ocmy2 -0.00053(5) 0.00071(5) Ocmz2 -0.00135(5) -0.00035(5) Ocox1 0.00098(7) -0.00921(8) Ocoy1 0.00703(4) 0.00865(5) Ocoz1 0.00579(4) 0.00149(4) Ocox2 0.00119(8) -0.00323(8) Ocoy2 0.00188(5) 0.00037(5) Ocoz2 -0.00035(5) -0.00135(5) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id M1naU111 M1na U11 1 M1naU221 M1na U22 1 M1naU331 M1na U33 1 M1naU121 M1na U12 1 M1naU131 M1na U13 1 M1naU231 M1na U23 1 M1naU112 M1na U11 2 M1naU222 M1na U22 2 M1naU332 M1na U33 2 M1naU122 M1na U12 2 M1naU132 M1na U13 2 M1naU232 M1na U23 2 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M1caU112 M1ca U11 2 M1caU222 M1ca U22 2 M1caU332 M1ca U33 2 M1caU122 M1ca U12 2 M1caU132 M1ca U13 2 M1caU232 M1ca U23 2 M2caU111 M2ca U11 1 M2caU221 M2ca U22 1 M2caU331 M2ca U33 1 M2caU121 M2ca U12 1 M2caU131 M2ca U13 1 M2caU231 M2ca U23 1 M2caU112 M2ca U11 2 M2caU222 M2ca U22 2 M2caU332 M2ca U33 2 M2caU122 M2ca U12 2 M2caU132 M2ca U13 2 M2caU232 M2ca U23 2 T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0007(3) 0.0010(3) M1naU221 0.0092(13) -0.0049(15) M1naU331 0.0019(8) -0.0007(11) M1naU121 0.0025(4) -0.0047(4) M1naU131 -0.0008(3) 0.0028(4) M1naU231 -0.0027(9) 0.0027(11) M1naU112 -0.0006(3) 0.0006(3) M1naU222 0.0178(12) 0.0072(12) M1naU332 -0.0008(8) 0.0026(8) M1naU122 -0.0029(4) -0.0022(4) M1naU132 0.0012(3) 0.0010(3) M1naU232 -0.0035(8) -0.0034(8) M1caU111 -0.0007(3) 0.0010(3) M1caU221 0.0092(13) -0.0049(15) M1caU331 0.0019(8) -0.0007(11) M1caU121 0.0025(4) -0.0047(4) M1caU131 -0.0008(3) 0.0028(4) M1caU231 -0.0027(9) 0.0027(11) M1caU112 -0.0006(3) 0.0006(3) M1caU222 0.0178(12) 0.0072(12) M1caU332 -0.0008(8) 0.0026(8) M1caU122 -0.0029(4) -0.0022(4) M1caU132 0.0012(3) 0.0010(3) M1caU232 -0.0035(8) -0.0034(8) M2caU111 -0.00073(19) 0.0026(3) M2caU221 -0.0022(3) 0.0105(4) M2caU331 -0.0029(3) 0.0040(4) M2caU121 -0.00062(16) 0.0031(2) M2caU131 0.00028(16) 0.0001(2) M2caU231 0.00181(18) -0.0035(3) M2caU112 -0.0050(3) -0.0007(3) M2caU222 -0.0086(4) -0.0024(4) M2caU332 -0.0068(4) -0.0014(4) M2caU122 -0.0011(2) -0.0003(2) M2caU132 -0.0010(2) 0.0005(2) M2caU232 0.0023(3) 0.0020(3) T1osiU111 0.00067(9) 0.00038(10) T1osiU221 0.00118(10) -0.00096(10) T1osiU331 -0.00034(10) 0.00038(10) T1osiU121 -0.00074(8) 0.00025(8) T1osiU131 0.00023(8) 0.00004(8) T1osiU231 -0.00038(8) -0.00007(8) T1osiU112 -0.00040(12) -0.00047(12) T1osiU222 0.00027(13) -0.00095(13) T1osiU332 -0.00042(15) -0.00032(15) T1osiU122 -0.00041(10) 0.00037(10) T1osiU132 -0.00006(11) 0.00001(11) T1osiU232 -0.00047(11) -0.00021(11) T1msiU111 0.00019(9) 0.00013(9) T1msiU221 -0.00037(10) 0.00118(10) T1msiU331 0.00039(10) 0.00019(10) T1msiU121 -0.00066(8) 0.00002(8) T1msiU131 0.00031(8) 0.00033(8) T1msiU231 -0.00030(8) 0.00031(8) T1msiU112 -0.00009(12) 0.00020(12) T1msiU222 0.00018(13) 0.00026(13) T1msiU332 -0.00052(14) -0.00029(14) T1msiU122 0.00011(10) 0.00029(10) T1msiU132 -0.00014(11) -0.00006(11) T1msiU232 -0.00065(10) -0.00015(10) T2osiU111 -0.00013(9) -0.00034(9) T2osiU221 -0.00003(9) 0.00050(9) T2osiU331 0.00130(10) -0.00047(10) T2osiU121 -0.00022(8) -0.00016(7) T2osiU131 0.00009(8) 0.00014(8) T2osiU231 -0.00107(7) -0.00016(7) T2osiU112 -0.00058(12) 0.00010(12) T2osiU222 -0.00018(12) 0.00033(12) T2osiU332 0.00091(15) 0.00034(15) T2osiU122 -0.00034(10) 0.00015(10) T2osiU132 0.00011(11) 0.00014(11) T2osiU232 -0.00064(10) -0.00011(11) T2msiU111 0.00026(9) 0.00034(9) T2msiU221 -0.00096(9) -0.00069(9) T2msiU331 0.00051(10) 0.00011(10) T2msiU121 0.00052(7) -0.00012(8) T2msiU131 -0.00022(8) 0.00032(8) T2msiU231 -0.00012(8) 0.00020(8) T2msiU112 -0.00041(12) 0.00017(12) T2msiU222 0.00005(12) 0.00019(13) T2msiU332 -0.00003(15) -0.00003(15) T2msiU122 -0.00017(10) -0.00012(10) T2msiU132 -0.00020(11) 0.00013(11) T2msiU232 -0.00022(11) 0.00002(11) T1oalU111 0.00067(9) 0.00038(10) T1oalU221 0.00118(10) -0.00096(10) T1oalU331 -0.00034(10) 0.00038(10) T1oalU121 -0.00074(8) 0.00025(8) T1oalU131 0.00023(8) 0.00004(8) T1oalU231 -0.00038(8) -0.00007(8) T1oalU112 -0.00040(12) -0.00047(12) T1oalU222 0.00027(13) -0.00095(13) T1oalU332 -0.00042(15) -0.00032(15) T1oalU122 -0.00041(10) 0.00037(10) T1oalU132 -0.00006(11) 0.00001(11) T1oalU232 -0.00047(11) -0.00021(11) T1malU111 0.00019(9) 0.00013(9) T1malU221 -0.00037(10) 0.00118(10) T1malU331 0.00039(10) 0.00019(10) T1malU121 -0.00066(8) 0.00002(8) T1malU131 0.00031(8) 0.00033(8) T1malU231 -0.00030(8) 0.00031(8) T1malU112 -0.00009(12) 0.00020(12) T1malU222 0.00018(13) 0.00026(13) T1malU332 -0.00052(14) -0.00029(14) T1malU122 0.00011(10) 0.00029(10) T1malU132 -0.00014(11) -0.00006(11) T1malU232 -0.00065(10) -0.00015(10) T2oalU111 -0.00013(9) -0.00034(9) T2oalU221 -0.00003(9) 0.00050(9) T2oalU331 0.00130(10) -0.00047(10) T2oalU121 -0.00022(8) -0.00016(7) T2oalU131 0.00009(8) 0.00014(8) T2oalU231 -0.00107(7) -0.00016(7) T2oalU112 -0.00058(12) 0.00010(12) T2oalU222 -0.00018(12) 0.00033(12) T2oalU332 0.00091(15) 0.00034(15) T2oalU122 -0.00034(10) 0.00015(10) T2oalU132 0.00011(11) 0.00014(11) T2oalU232 -0.00064(10) -0.00011(11) T2malU111 0.00026(9) 0.00034(9) T2malU221 -0.00096(9) -0.00069(9) T2malU331 0.00051(10) 0.00011(10) T2malU121 0.00052(7) -0.00012(8) T2malU131 -0.00022(8) 0.00032(8) T2malU231 -0.00012(8) 0.00020(8) T2malU112 -0.00041(12) 0.00017(12) T2malU222 0.00005(12) 0.00019(13) T2malU332 -0.00003(15) -0.00003(15) T2malU122 -0.00017(10) -0.00012(10) T2malU132 -0.00020(11) 0.00013(11) T2malU232 -0.00022(11) 0.00002(11) OdmU111 -0.0010(3) 0.0027(3) OdmU221 -0.0013(3) 0.0007(3) OdmU331 0.0002(3) 0.0007(3) OdmU121 -0.0002(2) 0.0004(2) OdmU131 -0.0004(2) -0.0014(2) OdmU231 -0.0018(2) -0.0015(2) OdmU112 -0.0010(3) 0.0006(3) OdmU222 0.0006(4) -0.0004(4) OdmU332 0.0015(4) -0.0013(4) OdmU122 0.0002(3) -0.0007(3) OdmU132 -0.0017(3) 0.0007(3) OdmU232 -0.0016(3) 0.0006(3) Oa2U111 -0.0005(2) -0.0022(3) Oa2U221 0.0001(2) 0.0019(3) Oa2U331 0.0000(3) -0.0003(3) Oa2U121 -0.0022(2) -0.0002(2) Oa2U131 -0.0001(2) -0.0004(2) Oa2U231 -0.00204(19) 0.0001(2) Oa2U112 -0.0016(3) 0.0005(3) Oa2U222 -0.0003(3) 0.0007(3) Oa2U332 0.0004(4) -0.0005(4) Oa2U122 0.0004(2) 0.0004(3) Oa2U132 -0.0002(3) -0.0002(3) Oa2U232 -0.0003(3) 0.0005(3) OdoU111 0.0003(3) 0.0003(3) OdoU221 -0.0017(3) 0.0011(3) OdoU331 0.0003(3) -0.0001(3) OdoU121 0.0013(2) -0.0010(2) OdoU131 -0.0012(2) 0.0003(2) OdoU231 -0.0003(2) 0.0010(2) OdoU112 -0.0016(3) -0.0014(3) OdoU222 0.0000(3) -0.0007(3) OdoU332 0.0002(4) 0.0004(4) OdoU122 -0.0005(3) 0.0006(3) OdoU132 -0.0015(3) 0.0007(3) OdoU232 -0.0008(3) 0.0004(3) Oa1U111 -0.0028(3) 0.0050(3) Oa1U221 -0.0018(3) -0.0003(3) Oa1U331 -0.0005(3) 0.0016(3) Oa1U121 -0.0037(2) -0.0018(3) Oa1U131 -0.0011(2) 0.0019(2) Oa1U231 -0.0022(2) -0.0003(2) Oa1U112 -0.0006(4) -0.0002(4) Oa1U222 0.0002(4) 0.0004(4) Oa1U332 -0.0013(4) 0.0000(4) Oa1U122 -0.0001(3) 0.0016(3) Oa1U132 -0.0008(3) 0.0004(3) Oa1U232 -0.0005(3) 0.0006(3) ObmU111 0.0020(3) 0.0034(3) ObmU221 -0.0016(3) 0.0017(3) ObmU331 0.0033(4) 0.0077(4) ObmU121 -0.0010(2) 0.0007(2) ObmU131 0.0017(3) 0.0062(3) ObmU231 -0.0010(3) 0.0005(3) ObmU112 -0.0004(4) 0.0004(4) ObmU222 -0.0023(4) -0.0013(4) ObmU332 0.0026(5) -0.0033(5) ObmU122 0.0003(3) 0.0005(3) ObmU132 0.0020(3) -0.0008(3) ObmU232 -0.0001(3) 0.0023(3) OboU111 0.0007(3) 0.0005(3) OboU221 -0.0011(3) -0.0010(3) OboU331 0.0030(3) -0.0002(3) OboU121 0.0019(2) -0.0006(2) OboU131 0.0018(2) 0.0008(2) OboU231 0.0006(2) 0.0002(2) OboU112 -0.0024(3) 0.0002(3) OboU222 -0.0007(3) 0.0006(3) OboU332 0.0011(4) 0.0026(4) OboU122 -0.0018(3) -0.0007(3) OboU132 0.0002(3) 0.0013(3) OboU232 -0.0020(3) -0.0009(3) OcmU111 -0.0033(3) 0.0015(3) OcmU221 0.0021(3) 0.0032(3) OcmU331 -0.0002(3) -0.0004(3) OcmU121 0.0002(2) 0.0023(2) OcmU131 0.0000(2) -0.0002(2) OcmU231 0.0004(2) 0.0008(2) OcmU112 -0.0002(3) 0.0010(3) OcmU222 -0.0014(3) 0.0021(3) OcmU332 -0.0004(4) 0.0000(4) OcmU122 0.0002(3) 0.0020(3) OcmU132 -0.0005(3) -0.0002(3) OcmU232 -0.0004(3) 0.0009(3) OcoU111 0.0014(3) 0.0004(3) OcoU221 0.0007(3) -0.0031(3) OcoU331 0.0002(3) -0.0005(3) OcoU121 0.0000(2) 0.0008(2) OcoU131 0.0016(2) -0.0014(2) OcoU231 -0.0004(2) -0.0005(2) OcoU112 -0.0010(3) -0.0002(3) OcoU222 -0.0029(3) 0.0003(4) OcoU332 -0.0015(4) -0.0001(4) OcoU122 -0.0015(3) 0.0009(3) OcoU132 -0.0011(3) 0.0000(3) OcoU232 -0.0027(3) 0.0005(3) data_Dul-15-6A_neutron _chemical_name_mineral Labradorite _chemical_formula_analytical 'An64 Ab35 Or1' _chemical_formula_sum 'Ca0.918 Na0 Al1.64 Si2.36 O8' _chemical_formula_weight 275.3 _chemical_compound_source 'Duluth, MN, USA' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1684(3) _cell_length_b 12.8620(2) _cell_length_c 14.2016(2) _cell_angle_alpha 93.5396(7) _cell_angle_beta 116.1820(6) _cell_angle_gamma 90.236(3) _cell_volume 1335.59(6) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.9410(13) 1 0 0 0 1 0 0 0 1 2 0.0590(13) -1 0.1265 0 0 1 0 0 0.1458 -1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.038820 0.065080 -0.167260 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 529.495 _exptl_crystal_description cubic _exptl_crystal_size_max 2 _exptl_crystal_size_mid 2 _exptl_crystal_size_min 2 _exptl_crystal_size_rad 2 _exptl_crystal_colour yellow loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 1 0 1 0 -1 0 1 0 0 1 1 0 0 -1 1 4 0 -3 1 -4 0 3 1 _diffrn_radiation_probe neutron _diffrn_radiation_wavelength_details "Based on neutron time of flight" _diffrn_radiation_type neutrons _diffrn_source "The ORNL Spallation Neutron Scource" _diffrn_measurement_device_type TOPAZ _diffrn_measurement_method "time-of-flight Laue" _diffrn_reflns_theta_min 7.468 _diffrn_reflns_theta_max 78.444 _exptl_absorpt_correction_type sphere _exptl_absorpt_coefficient_mu 0.0269 _exptl_absorpt_correction_T_min 0.9449 _exptl_absorpt_correction_T_max 0.9596 _exptl_absorpt_process_details ; C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975). #; # #_exptl_absorpt_special_details #; Neutron linear absorption coefficient is wavelength dependent. For each peak, the absorption coefficient mu is calculated as: mu = 0.2650 + 0.0080/1.7982 * wavelength [cm^-1^] where 0.2650 cm^-1^ is the absorption coefficient for total scattering; 0.0080 cm^-1^ is the absorption coefficient for true absorption at 1.7982 A. The value of 0.0269 (mm^-1^) shown in _exptl_absorpt_coefficient_mu is the sample absorption coefficient for neutron wavelength at 1.0 \%A. ; _computing_data_collection "SNS PyDas" _computing_cell_refinement Mantidplot _computing_data_reduction Mantidplot _diffrn_ambient_temperature 100 _diffrn_reflns_number 45606 _diffrn_reflns_theta_full 10.38 _diffrn_measured_fraction_theta_max 0.55 _diffrn_measured_fraction_theta_full 0.81 _diffrn_reflns_av_R_equivalents 0.0709 _diffrn_reflns_av_unetI/netI 0.0377 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 _reflns_number_total 16387 _reflns_number_gt 14829 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0655 _refine_ls_wR_factor_gt 0.1916 _refine_ls_R_factor_all 0.0716 _refine_ls_wR_factor_ref 0.1994 _refine_ls_goodness_of_fit_ref 1.41 _refine_ls_goodness_of_fit_gt 1.42 _refine_ls_number_reflns 16387 _refine_ls_number_parameters 620 _refine_ls_number_constraints 202 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0100000007I^2^) _refine_ls_shift/su_max 0.0158 _refine_ls_shift/su_mean 0.0025 _refine_diff_density_max 3.14 _refine_diff_density_min -3.07 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 158(15) loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Ca 4.700 International_Tables_Vol_C Na 3.630 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C Al 3.449 International_Tables_Vol_C O 5.803 International_Tables_Vol_C loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1 Ca 0.2690(9) -0.0296(10) 0.0882(5) Uani 0.0155(5) 8 0.277(9) d ? ? ? M1.5 Ca 0.2642(5) 0.0020(7) 0.0738(5) Uani 0.0180(13) 8 0.204(12) d ? ? ? M2 Ca 0.27090(19) 0.03238(14) 0.04660(13) Uani 0.0099(3) 8 0.437(15) d ? ? ? T1osi Si 0.49413(7) 0.33693(4) -0.10720(4) Uani 0.00795(11) 8 0.5519 d ? ? ? T1msi Si 0.50314(7) 0.31734(4) 0.11585(4) Uani 0.00757(10) 8 0.5829 d ? ? ? T2osi Si 0.68412(6) 0.10872(4) 0.15777(4) Uani 0.00750(10) 8 0.6159 d ? ? ? T2msi Si 0.18046(6) 0.37913(4) 0.17873(4) Uani 0.00758(10) 8 0.6093 d ? ? ? T1oal Al 0.49413(7) 0.33693(4) -0.10720(4) Uani 0.00795(11) 8 0.4481 d ? ? ? T1mal Al 0.50314(7) 0.31734(4) 0.11585(4) Uani 0.00757(10) 8 0.4171 d ? ? ? T2oal Al 0.68412(6) 0.10872(4) 0.15777(4) Uani 0.00750(10) 8 0.3841 d ? ? ? T2mal Al 0.18046(6) 0.37913(4) 0.17873(4) Uani 0.00758(10) 8 0.3907 d ? ? ? Odm O 0.69014(7) 0.36640(4) 0.21564(4) Uani 0.01912(12) 8 1 d ? ? ? Oa2 O 0.57788(5) -0.00795(3) 0.13874(3) Uani 0.01006(8) 8 1 d ? ? ? Odo O 0.30127(6) 0.39365(3) 0.30957(3) Uani 0.01483(10) 8 1 d ? ? ? Oa1 O 0.49820(7) 0.37237(4) 0.01095(3) Uani 0.01706(13) 8 1 d ? ? ? Obm O 0.31591(7) 0.35372(4) 0.12238(6) Uani 0.02220(17) 8 1 d ? ? ? Obo O 0.81158(6) 0.10306(3) 0.09381(4) Uani 0.01563(12) 8 1 d ? ? ? Ocm O 0.51301(6) 0.18792(4) 0.10614(3) Uani 0.01528(11) 8 1 d ? ? ? Oco O 0.48694(6) 0.20993(3) -0.14023(3) Uani 0.01407(10) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1 Ca 0.0110(5) 0.0229(9) 0.0139(7) -0.0058(5) 0.0080(5) -0.0081(6) M1.5 Ca 0.0072(8) 0.026(3) 0.0154(17) 0.0027(9) 0.0011(8) -0.0085(18) M2 Ca 0.0074(3) 0.0119(4) 0.0082(4) 0.0027(2) 0.0018(2) -0.0017(3) T1osi Si 0.00714(14) 0.01103(15) 0.00546(15) -0.00223(11) 0.00257(11) 0.00082(10) T1msi Si 0.00751(14) 0.01033(15) 0.00479(14) 0.00294(11) 0.00267(11) 0.00017(10) T2osi Si 0.00645(13) 0.00716(13) 0.00790(15) 0.00072(10) 0.00241(12) -0.00055(10) T2msi Si 0.00644(13) 0.00794(13) 0.00795(15) -0.00006(10) 0.00270(11) 0.00148(10) T1oal Al 0.00714(14) 0.01103(15) 0.00546(15) -0.00223(11) 0.00257(11) 0.00082(10) T1mal Al 0.00751(14) 0.01033(15) 0.00479(14) 0.00294(11) 0.00267(11) 0.00017(10) T2oal Al 0.00645(13) 0.00716(13) 0.00790(15) 0.00072(10) 0.00241(12) -0.00055(10) T2mal Al 0.00644(13) 0.00794(13) 0.00795(15) -0.00006(10) 0.00270(11) 0.00148(10) Odm O 0.01445(15) 0.01663(15) 0.01528(17) 0.00255(11) -0.00280(12) -0.00393(12) Oa2 O 0.00943(11) 0.01004(11) 0.01012(12) -0.00018(8) 0.00371(9) 0.00127(8) Odo O 0.01388(14) 0.01419(13) 0.01038(13) -0.00013(10) -0.00015(10) 0.00109(10) Oa1 O 0.02430(19) 0.02051(17) 0.00991(14) 0.00201(13) 0.01060(14) 0.00244(11) Obm O 0.01601(16) 0.01615(16) 0.0388(3) 0.00032(12) 0.01695(19) -0.00472(16) Obo O 0.01422(14) 0.01275(13) 0.02265(19) -0.00277(10) 0.01112(13) -0.00239(11) Ocm O 0.01445(14) 0.01704(15) 0.01091(14) 0.00594(11) 0.00283(11) -0.00225(10) Oco O 0.01284(13) 0.01609(14) 0.01309(14) -0.00293(10) 0.00551(11) 0.00160(10) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1 0.277(9) M1.5 0.204(12) M2 0.437(15) T1osi 0.5519 T1msi 0.5829 T2osi 0.6159 T2msi 0.6093 T1oal 0.4481 T1mal 0.4171 T2oal 0.3841 T2mal 0.3907 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1o1 M1 1 M1o2 M1 2 M1.5o1 M1.5 1 M1.5o2 M1.5 2 M2o1 M2 1 M2o2 M2 2 T1osio1 T1osi 1 T1osio2 T1osi 2 T1msio1 T1msi 1 T1msio2 T1msi 2 T2osio1 T2osi 1 T2osio2 T2osi 2 T2msio1 T2msi 1 T2msio2 T2msi 2 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1malo1 T1mal 1 T1malo2 T1mal 2 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2malo1 T2mal 1 T2malo2 T2mal 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1o1 -0.124(7) 0.259(5) M1o2 -0.049(7) -0.038(6) M1.5o1 -0.007(7) -0.088(7) M1.5o2 -0.014(7) 0.043(7) M2o1 0.162(3) -0.165(5) M2o2 0.112(5) -0.017(4) T1osio1 0.3612 -0.097 T1osio2 -0.009 0.0412 T1msio1 -0.3965 0.0986 T1msio2 -0.0822 -0.0524 T2osio1 0.3635 -0.0237 T2osio2 -0.0736 -0.0997 T2msio1 0.3814 -0.0099 T2msio2 -0.1497 -0.0774 T1oalo1 -0.3612 0.097 T1oalo2 0.009 -0.0412 T1malo1 0.3965 -0.0986 T1malo2 0.0822 0.0524 T2oalo1 -0.3635 0.0237 T2oalo2 0.0736 0.0997 T2malo1 -0.3814 0.0099 T2malo2 0.1497 0.0774 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1x1 M1 x 1 M1y1 M1 y 1 M1z1 M1 z 1 M1x2 M1 x 2 M1y2 M1 y 2 M1z2 M1 z 2 M1.5x1 M1.5 x 1 M1.5y1 M1.5 y 1 M1.5z1 M1.5 z 1 M1.5x2 M1.5 x 2 M1.5y2 M1.5 y 2 M1.5z2 M1.5 z 2 M2x1 M2 x 1 M2y1 M2 y 1 M2z1 M2 z 1 M2x2 M2 x 2 M2y2 M2 y 2 M2z2 M2 z 2 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1x1 -0.0020(9) 0.0020(12) M1y1 -0.0017(9) -0.0061(12) M1z1 -0.0026(6) 0.0021(7) M1x2 -0.0005(8) -0.0025(9) M1y2 -0.0001(7) 0.0030(8) M1z2 0.0003(5) -0.0017(6) M1.5x1 -0.0004(6) -0.0010(6) M1.5y1 0.0015(8) -0.0078(7) M1.5z1 -0.0019(5) -0.0056(6) M1.5x2 -0.0008(8) -0.0030(8) M1.5y2 -0.0042(9) -0.0011(9) M1.5z2 0.0078(7) -0.0001(7) M2x1 -0.00433(18) 0.0025(3) M2y1 -0.00310(11) -0.00041(19) M2z1 0.00114(11) -0.00284(18) M2x2 0.0002(3) -0.0023(3) M2y2 0.0005(2) -0.00080(18) M2z2 -0.0015(2) 0.0000(2) T1osix1 -0.00238(9) -0.00554(9) T1osiy1 0.00213(6) 0.00840(6) T1osiz1 0.00344(5) 0.00108(5) T1osix2 0.00017(15) -0.00279(15) T1osiy2 0.00135(8) 0.00065(8) T1osiz2 -0.00067(9) -0.00106(9) T1msix1 -0.00282(9) 0.00644(9) T1msiy1 -0.00135(5) 0.00774(5) T1msiz1 0.00291(5) -0.00089(5) T1msix2 -0.00002(15) -0.00235(15) T1msiy2 0.00007(8) 0.00003(8) T1msiz2 -0.00037(9) -0.00060(9) T2osix1 -0.00435(8) 0.00262(8) T2osiy1 -0.00273(5) 0.00496(5) T2osiz1 0.00131(5) -0.00131(5) T2osix2 -0.00110(14) -0.00240(15) T2osiy2 -0.00016(7) 0.00034(7) T2osiz2 0.00045(9) -0.00105(9) T2msix1 -0.00295(8) 0.00378(8) T2msiy1 0.00263(5) -0.00589(5) T2msiz1 0.00272(5) -0.00008(5) T2msix2 -0.00149(15) -0.00227(15) T2msiy2 -0.00055(7) 0.00048(7) T2msiz2 0.00029(9) -0.00041(9) T1oalx1 -0.00238(9) -0.00554(9) T1oaly1 0.00213(6) 0.00840(6) T1oalz1 0.00344(5) 0.00108(5) T1oalx2 0.00017(15) -0.00279(15) T1oaly2 0.00135(8) 0.00065(8) T1oalz2 -0.00067(9) -0.00106(9) T1malx1 -0.00282(9) 0.00644(9) T1maly1 -0.00135(5) 0.00774(5) T1malz1 0.00291(5) -0.00089(5) T1malx2 -0.00002(15) -0.00235(15) T1maly2 0.00007(8) 0.00003(8) T1malz2 -0.00037(9) -0.00060(9) T2oalx1 -0.00435(8) 0.00262(8) T2oaly1 -0.00273(5) 0.00496(5) T2oalz1 0.00131(5) -0.00131(5) T2oalx2 -0.00110(14) -0.00240(15) T2oaly2 -0.00016(7) 0.00034(7) T2oalz2 0.00045(9) -0.00105(9) T2malx1 -0.00295(8) 0.00378(8) T2maly1 0.00263(5) -0.00589(5) T2malz1 0.00272(5) -0.00008(5) T2malx2 -0.00149(15) -0.00227(15) T2maly2 -0.00055(7) 0.00048(7) T2malz2 0.00029(9) -0.00041(9) Odmx1 0.00856(8) 0.00225(8) Odmy1 0.00260(5) 0.00787(5) Odmz1 0.00123(5) -0.00071(5) Odmx2 -0.00003(13) -0.00171(14) Odmy2 -0.00054(7) -0.00036(7) Odmz2 -0.00051(8) -0.00182(9) Oa2x1 -0.00212(6) -0.00247(6) Oa2y1 0.00080(4) 0.00676(4) Oa2z1 -0.00014(4) 0.00039(4) Oa2x2 -0.00329(11) -0.00213(11) Oa2y2 -0.00048(5) 0.00042(5) Oa2z2 0.00004(6) -0.00124(7) Odox1 -0.00863(8) 0.00388(8) Odoy1 0.00161(4) -0.00837(5) Odoz1 -0.00101(4) -0.00015(4) Odox2 -0.00033(13) -0.00384(13) Odoy2 0.00038(6) 0.00088(6) Odoz2 0.00154(7) -0.00011(8) Oa1x1 -0.01039(10) -0.00064(10) Oa1y1 -0.00125(5) 0.01266(6) Oa1z1 -0.00183(5) 0.00142(5) Oa1x2 0.00221(14) -0.00326(14) Oa1y2 0.00160(7) -0.00048(7) Oa1z2 -0.00028(8) -0.00049(8) Obmx1 -0.00193(9) 0.00855(9) Obmy1 -0.00171(5) -0.00053(5) Obmz1 0.01052(7) 0.00335(7) Obmx2 -0.00125(14) 0.00129(15) Obmy2 0.00158(7) -0.00060(7) Obmz2 -0.00178(10) 0.00156(11) Obox1 -0.00748(8) 0.00453(8) Oboy1 -0.00093(4) -0.00530(4) Oboz1 0.00406(5) 0.00046(5) Obox2 0.00082(13) -0.00348(13) Oboy2 -0.00207(6) 0.00150(6) Oboz2 0.00026(8) -0.00189(8) Ocmx1 0.00018(8) 0.01236(8) Ocmy1 -0.00520(5) 0.01063(5) Ocmz1 0.00348(5) -0.00455(5) Ocmx2 -0.00310(13) -0.00314(13) Ocmy2 -0.00081(7) 0.00040(7) Ocmz2 -0.00141(8) -0.00026(8) Ocox1 0.00096(8) -0.00931(8) Ocoy1 0.00679(5) 0.00857(5) Ocoz1 0.00531(5) 0.00152(5) Ocox2 0.00120(12) -0.00244(12) Ocoy2 0.00205(7) 0.00011(7) Ocoz2 -0.00056(8) -0.00138(8) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin T1osiU111 0.00020(17) 0.00014(18) T1osiU221 0.0004(2) -0.0016(2) T1osiU331 -0.0005(2) -0.0001(2) T1osiU121 -0.00084(15) 0.00008(16) T1osiU131 0.00004(15) -0.00015(16) T1osiU231 -0.00069(15) -0.00018(16) T1osiU112 -0.0012(3) 0.0002(3) T1osiU222 -0.0004(3) -0.0005(3) T1osiU332 -0.0004(4) 0.0012(4) T1osiU122 -0.0004(2) 0.0001(2) T1osiU132 -0.0004(3) 0.0003(3) T1osiU232 -0.0001(2) 0.0001(2) T1msiU111 -0.00025(18) 0.00005(18) T1msiU221 0.0000(2) 0.0009(2) T1msiU331 0.00009(19) 0.00013(19) T1msiU121 -0.00034(15) 0.00013(15) T1msiU131 0.00021(15) 0.00033(15) T1msiU231 -0.00010(14) 0.00030(14) T1msiU112 -0.0008(3) -0.0011(3) T1msiU222 0.0001(3) -0.0006(3) T1msiU332 -0.0006(4) -0.0018(4) T1msiU122 0.0000(2) 0.0000(2) T1msiU132 -0.0002(3) -0.0008(3) T1msiU232 -0.0003(2) 0.0003(2) T2osiU111 -0.00016(17) -0.00029(16) T2osiU221 0.00037(18) 0.00023(18) T2osiU331 0.0013(2) -0.00003(19) T2osiU121 -0.00005(13) -0.00021(13) T2osiU131 -0.00011(15) 0.00019(15) T2osiU231 -0.00094(13) 0.00007(13) T2osiU112 0.0002(3) -0.0010(3) T2osiU222 -0.0002(3) -0.0007(3) T2osiU332 0.0002(4) -0.0001(4) T2osiU122 -0.0005(2) 0.0001(2) T2osiU132 -0.0003(3) 0.0002(3) T2osiU232 -0.0006(2) -0.0001(2) T2msiU111 0.00020(17) 0.00037(17) T2msiU221 -0.00093(19) -0.00077(18) T2msiU331 0.0002(2) 0.0001(2) T2msiU121 0.00069(13) 0.00000(13) T2msiU131 0.00001(15) 0.00028(15) T2msiU231 0.00000(14) 0.00015(14) T2msiU112 -0.0010(3) -0.0006(3) T2msiU222 -0.0006(3) -0.0009(3) T2msiU332 -0.0003(4) -0.0007(4) T2msiU122 -0.0002(2) -0.0001(2) T2msiU132 -0.0010(3) -0.0003(3) T2msiU232 0.0001(2) -0.0005(2) T1oalU111 0.00020(17) 0.00014(18) T1oalU221 0.0004(2) -0.0016(2) T1oalU331 -0.0005(2) -0.0001(2) T1oalU121 -0.00084(15) 0.00008(16) T1oalU131 0.00004(15) -0.00015(16) T1oalU231 -0.00069(15) -0.00018(16) T1oalU112 -0.0012(3) 0.0002(3) T1oalU222 -0.0004(3) -0.0005(3) T1oalU332 -0.0004(4) 0.0012(4) T1oalU122 -0.0004(2) 0.0001(2) T1oalU132 -0.0004(3) 0.0003(3) T1oalU232 -0.0001(2) 0.0001(2) T1malU111 -0.00025(18) 0.00005(18) T1malU221 0.0000(2) 0.0009(2) T1malU331 0.00009(19) 0.00013(19) T1malU121 -0.00034(15) 0.00013(15) T1malU131 0.00021(15) 0.00033(15) T1malU231 -0.00010(14) 0.00030(14) T1malU112 -0.0008(3) -0.0011(3) T1malU222 0.0001(3) -0.0006(3) T1malU332 -0.0006(4) -0.0018(4) T1malU122 0.0000(2) 0.0000(2) T1malU132 -0.0002(3) -0.0008(3) T1malU232 -0.0003(2) 0.0003(2) T2oalU111 -0.00016(17) -0.00029(16) T2oalU221 0.00037(18) 0.00023(18) T2oalU331 0.0013(2) -0.00003(19) T2oalU121 -0.00005(13) -0.00021(13) T2oalU131 -0.00011(15) 0.00019(15) T2oalU231 -0.00094(13) 0.00007(13) T2oalU112 0.0002(3) -0.0010(3) T2oalU222 -0.0002(3) -0.0007(3) T2oalU332 0.0002(4) -0.0001(4) T2oalU122 -0.0005(2) 0.0001(2) T2oalU132 -0.0003(3) 0.0002(3) T2oalU232 -0.0006(2) -0.0001(2) T2malU111 0.00020(17) 0.00037(17) T2malU221 -0.00093(19) -0.00077(18) T2malU331 0.0002(2) 0.0001(2) T2malU121 0.00069(13) 0.00000(13) T2malU131 0.00001(15) 0.00028(15) T2malU231 0.00000(14) 0.00015(14) T2malU112 -0.0010(3) -0.0006(3) T2malU222 -0.0006(3) -0.0009(3) T2malU332 -0.0003(4) -0.0007(4) T2malU122 -0.0002(2) -0.0001(2) T2malU132 -0.0010(3) -0.0003(3) T2malU232 0.0001(2) -0.0005(2) OdmU111 -0.00102(19) 0.00245(19) OdmU221 -0.0007(2) 0.0011(2) OdmU331 0.0008(2) 0.0001(2) OdmU121 -0.00002(15) 0.00055(15) OdmU131 -0.00012(16) -0.00168(16) OdmU231 -0.00202(16) -0.00098(15) OdmU112 -0.0001(3) 0.0005(3) OdmU222 0.0012(3) 0.0006(3) OdmU332 -0.0002(4) 0.0000(4) OdmU122 0.0005(2) 0.0006(2) OdmU132 -0.0013(3) 0.0009(3) OdmU232 -0.0015(2) 0.0011(2) Oa2U111 -0.00028(12) -0.00172(13) Oa2U221 0.00040(14) 0.00131(14) Oa2U331 0.00002(14) -0.00021(15) Oa2U121 -0.00204(10) -0.00007(11) Oa2U131 -0.00005(11) -0.00031(12) Oa2U231 -0.00164(10) 0.00014(11) Oa2U112 -0.0020(3) -0.0004(3) Oa2U222 -0.0004(2) 0.0011(2) Oa2U332 -0.0012(3) -0.0004(3) Oa2U122 0.00058(17) -0.00010(17) Oa2U132 -0.0005(3) -0.0007(2) Oa2U232 -0.00027(18) -0.00005(17) OdoU111 0.00012(17) 0.00087(18) OdoU221 -0.00179(18) 0.00122(19) OdoU331 0.00013(17) -0.00040(17) OdoU121 0.00166(13) -0.00186(14) OdoU131 -0.00089(14) 0.00022(14) OdoU231 -0.00034(13) 0.00152(13) OdoU112 -0.0003(3) -0.0014(3) OdoU222 -0.0011(3) -0.0021(2) OdoU332 0.0004(3) -0.0002(3) OdoU122 0.0001(2) 0.0010(2) OdoU132 -0.0010(3) 0.0007(3) OdoU232 -0.0002(2) 0.0002(2) Oa1U111 -0.0033(2) 0.0069(3) Oa1U221 -0.0012(2) -0.0001(2) Oa1U331 -0.00047(18) 0.00167(19) Oa1U121 -0.00478(19) -0.00168(19) Oa1U131 -0.00130(18) 0.00275(19) Oa1U231 -0.00248(15) -0.00012(16) Oa1U112 -0.0003(4) 0.0004(4) Oa1U222 0.0002(3) 0.0003(3) Oa1U332 -0.0019(3) 0.0010(3) Oa1U122 0.0016(3) 0.0009(3) Oa1U132 -0.0008(3) 0.0010(3) Oa1U232 0.0003(2) 0.0000(2) ObmU111 0.0020(2) 0.0037(2) ObmU221 -0.00119(19) 0.0017(2) ObmU331 0.0051(4) 0.0081(4) ObmU121 -0.00108(15) 0.00075(16) ObmU131 0.0029(2) 0.0058(3) ObmU231 -0.0013(2) 0.0002(2) ObmU112 -0.0014(4) -0.0002(3) ObmU222 -0.0014(3) -0.0013(3) ObmU332 0.0021(6) -0.0056(6) ObmU122 0.0008(2) 0.0009(2) ObmU132 0.0006(4) -0.0015(4) ObmU232 0.0003(3) 0.0037(3) OboU111 -0.00005(17) 0.00099(18) OboU221 -0.00149(17) -0.00108(17) OboU331 0.0025(2) -0.0006(2) OboU121 0.00196(13) -0.00042(13) OboU131 0.00132(17) 0.00033(17) OboU231 0.00054(15) 0.00044(14) OboU112 -0.0014(3) -0.0002(3) OboU222 -0.0002(2) 0.0009(2) OboU332 0.0021(4) 0.0024(4) OboU122 -0.0012(2) 0.0004(2) OboU132 0.0009(3) 0.0017(3) OboU232 -0.0023(2) -0.0010(2) OcmU111 -0.00345(19) 0.00200(19) OcmU221 0.0021(2) 0.0040(2) OcmU331 -0.00015(19) -0.00050(19) OcmU121 0.00024(16) 0.00319(17) OcmU131 -0.00027(14) 0.00015(15) OcmU231 0.00043(14) 0.00104(15) OcmU112 -0.0013(3) 0.0009(3) OcmU222 -0.0012(3) 0.0027(3) OcmU332 -0.0011(3) -0.0014(3) OcmU122 0.0006(2) 0.0024(2) OcmU132 -0.0018(3) -0.0008(3) OcmU232 -0.0011(2) 0.0003(2) OcoU111 0.00125(16) 0.00022(18) OcoU221 0.00087(19) -0.0029(2) OcoU331 0.00044(19) -0.0007(2) OcoU121 0.00041(14) 0.00140(15) OcoU131 0.00166(14) -0.00120(15) OcoU231 -0.00038(14) -0.00043(16) OcoU112 -0.0011(3) -0.0006(3) OcoU222 -0.0032(3) 0.0018(3) OcoU332 -0.0006(3) -0.0003(3) OcoU122 -0.0011(2) 0.0009(2) OcoU132 -0.0005(3) -0.0001(3) OcoU232 -0.0017(2) 0.0008(2) data_SKHHM _chemical_name_mineral Labradorite _chemical_formula_analytical 'An67 Ab32 Or1' _chemical_formula_sum 'Ca0.67 Na0.33 Al1.67 Si2.33 O8' _chemical_formula_weight 272.9 _chemical_compound_source 'Skaergaard, Greenland' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1809(10) _cell_length_b 12.8723(6) _cell_length_c 14.2148(12) _cell_angle_alpha 93.5325(15) _cell_angle_beta 116.1817 _cell_angle_gamma 90.387(9) _cell_volume 1339.8(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.017450 0.064470 -0.096680 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 1077 _exptl_absorpt_coefficient_mu 1.354 _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 25254 _diffrn_reflns_theta_min 3.2 _diffrn_reflns_theta_max 26.39 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0563 _diffrn_reflns_av_unetI/netI 0.0132 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 _diffrn_radiation_probe x-ray _reflns_number_total 6776 _reflns_number_gt 4330 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_gt 0.1094 _refine_ls_R_factor_all 0.0496 _refine_ls_wR_factor_ref 0.1149 _refine_ls_goodness_of_fit_ref 1.46 _refine_ls_goodness_of_fit_gt 1.79 _refine_ls_number_reflns 6776 _refine_ls_number_parameters 640 _refine_ls_number_constraints 251 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_shift/su_max 0.0457 _refine_ls_shift/su_mean 0.0024 _refine_diff_density_max 0.65 _refine_diff_density_min -0.45 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1na Na 0.26619(20) -0.0122(6) 0.0828(5) Uani 0.0277(10) 8 0.33 d ? ? ? M1ca Ca 0.26619(20) -0.0122(6) 0.0828(5) Uani 0.0277(10) 8 0.215(8) d ? ? ? M2ca Ca 0.27111(13) 0.03152(10) 0.04671(14) Uani 0.0146(4) 8 0.455(8) d ? ? ? T1osi Si 0.49425(5) 0.33739(3) -0.10729(3) Uani 0.00848(15) 8 0.4498 d ? ? ? T1msi Si 0.50274(5) 0.31680(3) 0.11560(3) Uani 0.00879(15) 8 0.6322 d ? ? ? T2osi Si 0.68400(5) 0.10853(3) 0.15788(3) Uani 0.00926(16) 8 0.6501 d ? ? ? T2msi Si 0.18028(5) 0.37857(3) 0.17862(3) Uani 0.00881(15) 8 0.5979 d ? ? ? T1oal Al 0.49425(5) 0.33739(3) -0.10729(3) Uani 0.00848(15) 8 0.5502 d ? ? ? T1mal Al 0.50274(5) 0.31680(3) 0.11560(3) Uani 0.00879(15) 8 0.3678 d ? ? ? T2oal Al 0.68400(5) 0.10853(3) 0.15788(3) Uani 0.00926(16) 8 0.3499 d ? ? ? T2mal Al 0.18028(5) 0.37857(3) 0.17862(3) Uani 0.00881(15) 8 0.4021 d ? ? ? Odm O 0.69061(14) 0.36605(8) 0.21612(8) Uani 0.0199(4) 8 1 d ? ? ? Oa2 O 0.57743(12) -0.00860(7) 0.13866(7) Uani 0.0114(4) 8 1 d ? ? ? Odo O 0.30215(13) 0.39379(7) 0.30914(7) Uani 0.0157(4) 8 1 d ? ? ? Oa1 O 0.49807(14) 0.37266(7) 0.01065(7) Uani 0.0175(4) 8 1 d ? ? ? Obm O 0.31567(13) 0.35322(8) 0.12189(9) Uani 0.0220(4) 8 1 d ? ? ? Obo O 0.81136(13) 0.10237(7) 0.09348(8) Uani 0.0166(4) 8 1 d ? ? ? Ocm O 0.51178(13) 0.18734(7) 0.10518(7) Uani 0.0161(4) 8 1 d ? ? ? Oco O 0.48723(13) 0.21065(7) -0.14109(7) Uani 0.0146(4) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1na Na 0.0113(5) 0.047(2) 0.0215(15) -0.0045(6) 0.0074(5) -0.0200(16) M1ca Ca 0.0113(5) 0.047(2) 0.0215(15) -0.0045(6) 0.0074(5) -0.0200(16) M2ca Ca 0.0120(4) 0.0150(6) 0.0144(5) 0.0045(3) 0.0043(3) -0.0052(4) T1osi Si 0.0100(2) 0.0076(2) 0.0082(2) -0.00154(14) 0.00445(16) 0.00026(14) T1msi Si 0.0107(2) 0.0082(2) 0.0076(2) 0.00302(14) 0.00417(16) -0.00010(14) T2osi Si 0.0105(2) 0.00522(19) 0.0119(2) 0.00068(14) 0.00488(17) -0.00033(14) T2msi Si 0.0096(2) 0.00616(19) 0.0102(2) 0.00052(14) 0.00400(16) 0.00100(14) T1oal Al 0.0100(2) 0.0076(2) 0.0082(2) -0.00154(14) 0.00445(16) 0.00026(14) T1mal Al 0.0107(2) 0.0082(2) 0.0076(2) 0.00302(14) 0.00417(16) -0.00010(14) T2oal Al 0.0105(2) 0.00522(19) 0.0119(2) 0.00068(14) 0.00488(17) -0.00033(14) T2mal Al 0.0096(2) 0.00616(19) 0.0102(2) 0.00052(14) 0.00400(16) 0.00100(14) Odm O 0.0180(5) 0.0150(5) 0.0168(5) 0.0032(4) -0.0008(4) -0.0036(4) Oa2 O 0.0142(5) 0.0082(4) 0.0114(5) -0.0001(3) 0.0053(4) 0.0010(3) Odo O 0.0163(5) 0.0119(5) 0.0123(5) -0.0006(4) 0.0005(4) 0.0000(4) Oa1 O 0.0269(6) 0.0180(5) 0.0105(5) 0.0022(4) 0.0109(4) 0.0017(4) Obm O 0.0172(5) 0.0166(5) 0.0354(6) 0.0006(4) 0.0153(5) -0.0042(4) Obo O 0.0181(5) 0.0109(5) 0.0238(5) -0.0014(4) 0.0124(5) -0.0019(4) Ocm O 0.0169(5) 0.0144(5) 0.0135(5) 0.0049(4) 0.0037(4) -0.0023(4) Oco O 0.0160(5) 0.0127(5) 0.0146(5) -0.0022(4) 0.0066(4) 0.0007(4) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1na 0.33 M1ca 0.215(8) M2ca 0.455(8) T1osi 0.4498 T1msi 0.6322 T2osi 0.6501 T2msi 0.5979 T1oal 0.5502 T1mal 0.3678 T2oal 0.3499 T2mal 0.4021 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1nao1 M1na 1 M1nao2 M1na 2 M1cao1 M1ca 1 M1cao2 M1ca 2 M2cao1 M2ca 1 M2cao2 M2ca 2 T1osio1 T1osi 1 T1osio2 T1osi 2 T1msio1 T1msi 1 T1msio2 T1msi 2 T2osio1 T2osi 1 T2osio2 T2osi 2 T2msio1 T2msi 1 T2msio2 T2msi 2 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1malo1 T1mal 1 T1malo2 T1mal 2 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2malo1 T2mal 1 T2malo2 T2mal 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1nao1 -0.049(3) 0.020(3) M1nao2 -0.094(3) 0.016(3) M1cao1 -0.080(8) 0.059(12) M1cao2 0.069(7) -0.024(8) M2cao1 0.132(9) -0.073(12) M2cao2 0.024(8) 0.010(8) T1osio1 0.4459 0.0056 T1osio2 0.0221 -0.0072 T1msio1 -0.4016 0.0896 T1msio2 -0.044 0.0295 T2osio1 0.3558 -0.0033 T2osio2 -0.0567 0.01 T2msio1 0.4164 0.0357 T2msio2 -0.0651 -0.0015 T1oalo1 -0.4459 -0.0056 T1oalo2 -0.0221 0.0072 T1malo1 0.4016 -0.0896 T1malo2 0.044 -0.0295 T2oalo1 -0.3558 0.0033 T2oalo2 0.0567 -0.01 T2malo1 -0.4164 -0.0357 T2malo2 0.0651 0.0015 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1nax1 M1na x 1 M1nay1 M1na y 1 M1naz1 M1na z 1 M1nax2 M1na x 2 M1nay2 M1na y 2 M1naz2 M1na z 2 M1cax1 M1ca x 1 M1cay1 M1ca y 1 M1caz1 M1ca z 1 M1cax2 M1ca x 2 M1cay2 M1ca y 2 M1caz2 M1ca z 2 M2cax1 M2ca x 1 M2cay1 M2ca y 1 M2caz1 M2ca z 1 M2cax2 M2ca x 2 M2cay2 M2ca y 2 M2caz2 M2ca z 2 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.0017(2) 0.0022(3) M1nay1 0.0080(7) -0.0167(8) M1naz1 -0.0060(5) 0.0055(6) M1nax2 -0.00142(19) -0.0056(2) M1nay2 0.0029(5) -0.0027(5) M1naz2 -0.0006(3) 0.0009(4) M1cax1 -0.0017(2) 0.0022(3) M1cay1 0.0080(7) -0.0167(8) M1caz1 -0.0060(5) 0.0055(6) M1cax2 -0.00142(19) -0.0056(2) M1cay2 0.0029(5) -0.0027(5) M1caz2 -0.0006(3) 0.0009(4) M2cax1 -0.00420(13) 0.00041(18) M2cay1 -0.00295(9) -0.00141(15) M2caz1 0.00035(14) -0.0017(2) M2cax2 0.00051(17) -0.00537(16) M2cay2 0.00206(15) 0.00013(14) M2caz2 -0.00275(17) 0.00005(15) T1osix1 -0.00236(5) -0.00363(5) T1osiy1 0.00262(3) 0.00571(3) T1osiz1 0.00360(3) 0.00050(3) T1osix2 0.00025(6) -0.00573(6) T1osiy2 0.00088(3) 0.00080(4) T1osiz2 -0.00050(4) -0.00088(4) T1msix1 -0.00296(5) 0.00408(5) T1msiy1 -0.00124(3) 0.00519(3) T1msiz1 0.00313(3) -0.00067(3) T1msix2 -0.00012(6) -0.00521(6) T1msiy2 -0.00004(4) 0.00052(3) T1msiz2 -0.00019(4) -0.00065(4) T2osix1 -0.00467(5) 0.00152(5) T2osiy1 -0.00285(3) 0.00342(3) T2osiz1 0.00119(3) -0.00097(3) T2osix2 -0.00100(6) -0.00557(6) T2osiy2 -0.00010(3) 0.00064(3) T2osiz2 0.00040(4) -0.00088(4) T2msix1 -0.00311(5) 0.00241(5) T2msiy1 0.00295(3) -0.00413(3) T2msiz1 0.00312(3) 0.00003(3) T2msix2 -0.00096(6) -0.00538(6) T2msiy2 -0.00029(3) 0.00078(3) T2msiz2 0.00034(4) -0.00074(4) T1oalx1 -0.00236(5) -0.00363(5) T1oaly1 0.00262(3) 0.00571(3) T1oalz1 0.00360(3) 0.00050(3) T1oalx2 0.00025(6) -0.00573(6) T1oaly2 0.00088(3) 0.00080(4) T1oalz2 -0.00050(4) -0.00088(4) T1malx1 -0.00296(5) 0.00408(5) T1maly1 -0.00124(3) 0.00519(3) T1malz1 0.00313(3) -0.00067(3) T1malx2 -0.00012(6) -0.00521(6) T1maly2 -0.00004(4) 0.00052(3) T1malz2 -0.00019(4) -0.00065(4) T2oalx1 -0.00467(5) 0.00152(5) T2oaly1 -0.00285(3) 0.00342(3) T2oalz1 0.00119(3) -0.00097(3) T2oalx2 -0.00100(6) -0.00557(6) T2oaly2 -0.00010(3) 0.00064(3) T2oalz2 0.00040(4) -0.00088(4) T2malx1 -0.00311(5) 0.00241(5) T2maly1 0.00295(3) -0.00413(3) T2malz1 0.00312(3) 0.00003(3) T2malx2 -0.00096(6) -0.00538(6) T2maly2 -0.00029(3) 0.00078(3) T2malz2 0.00034(4) -0.00074(4) Odmx1 0.00830(12) 0.00099(12) Odmy1 0.00302(7) 0.00555(7) Odmz1 0.00186(7) -0.00074(7) Odmx2 0.00042(13) -0.00538(13) Odmy2 -0.00035(8) 0.00023(8) Odmz2 -0.00042(9) -0.00126(9) Oa2x1 -0.00228(11) -0.00210(12) Oa2y1 0.00051(6) 0.00481(6) Oa2z1 -0.00084(6) 0.00009(7) Oa2x2 -0.00256(12) -0.00548(12) Oa2y2 -0.00037(7) 0.00080(8) Oa2z2 0.00031(8) -0.00096(8) Odox1 -0.00796(12) 0.00281(12) Odoy1 0.00158(6) -0.00589(7) Odoz1 -0.00096(7) -0.00008(7) Odox2 -0.00011(13) -0.00636(13) Odoy2 0.00052(8) 0.00109(8) Odoz2 0.00112(8) -0.00069(9) Oa1x1 -0.00944(12) -0.00103(13) Oa1y1 -0.00059(7) 0.00823(7) Oa1z1 -0.00185(7) 0.00068(7) Oa1x2 0.00073(13) -0.00527(13) Oa1y2 0.00123(8) 0.00019(8) Oa1z2 -0.00033(9) -0.00048(8) Obmx1 -0.00383(12) 0.00484(12) Obmy1 -0.00089(7) -0.00078(7) Obmz1 0.00917(8) 0.00160(8) Obmx2 -0.00052(13) -0.00433(13) Obmy2 0.00129(8) 0.00055(8) Obmz2 -0.00054(10) 0.00020(9) Obox1 -0.00810(12) 0.00316(12) Oboy1 -0.00036(7) -0.00384(7) Oboz1 0.00366(7) 0.00049(7) Obox2 -0.00015(13) -0.00659(13) Oboy2 -0.00174(8) 0.00128(8) Oboz2 -0.00036(9) -0.00128(9) Ocmx1 0.00031(12) 0.00814(12) Ocmy1 -0.00533(7) 0.00696(7) Ocmz1 0.00401(7) -0.00321(7) Ocmx2 -0.00227(13) -0.00623(13) Ocmy2 -0.00048(8) 0.00085(8) Ocmz2 -0.00111(9) -0.00053(9) Ocox1 0.00106(12) -0.00600(12) Ocoy1 0.00703(7) 0.00575(7) Ocoz1 0.00609(7) 0.00071(7) Ocox2 0.00054(13) -0.00540(13) Ocoy2 0.00170(8) 0.00067(8) Ocoz2 -0.00077(9) -0.00102(8) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id M1naU111 M1na U11 1 M1naU221 M1na U22 1 M1naU331 M1na U33 1 M1naU121 M1na U12 1 M1naU131 M1na U13 1 M1naU231 M1na U23 1 M1naU112 M1na U11 2 M1naU222 M1na U22 2 M1naU332 M1na U33 2 M1naU122 M1na U12 2 M1naU132 M1na U13 2 M1naU232 M1na U23 2 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M1caU112 M1ca U11 2 M1caU222 M1ca U22 2 M1caU332 M1ca U33 2 M1caU122 M1ca U12 2 M1caU132 M1ca U13 2 M1caU232 M1ca U23 2 M2caU111 M2ca U11 1 M2caU221 M2ca U22 1 M2caU331 M2ca U33 1 M2caU121 M2ca U12 1 M2caU131 M2ca U13 1 M2caU231 M2ca U23 1 M2caU112 M2ca U11 2 M2caU222 M2ca U22 2 M2caU332 M2ca U33 2 M2caU122 M2ca U12 2 M2caU132 M2ca U13 2 M2caU232 M2ca U23 2 T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0005(6) 0.0007(6) M1naU221 0.015(3) -0.015(3) M1naU331 0.0046(16) -0.004(2) M1naU121 0.0033(7) -0.0035(8) M1naU131 -0.0012(6) 0.0022(7) M1naU231 -0.0065(18) 0.008(2) M1naU112 -0.0021(6) 0.0002(6) M1naU222 0.006(2) -0.005(2) M1naU332 -0.0043(15) -0.0029(16) M1naU122 0.0004(7) -0.0027(7) M1naU132 -0.0009(6) 0.0013(7) M1naU232 0.0008(15) 0.0034(16) M1caU111 -0.0005(6) 0.0007(6) M1caU221 0.015(3) -0.015(3) M1caU331 0.0046(16) -0.004(2) M1caU121 0.0033(7) -0.0035(8) M1caU131 -0.0012(6) 0.0022(7) M1caU231 -0.0065(18) 0.008(2) M1caU112 -0.0021(6) 0.0002(6) M1caU222 0.006(2) -0.005(2) M1caU332 -0.0043(15) -0.0029(16) M1caU122 0.0004(7) -0.0027(7) M1caU132 -0.0009(6) 0.0013(7) M1caU232 0.0008(15) 0.0034(16) M2caU111 -0.0006(4) 0.0016(5) M2caU221 -0.0030(6) 0.0067(8) M2caU331 -0.0027(6) 0.0019(7) M2caU121 -0.0007(3) 0.0026(4) M2caU131 0.0003(3) -0.0008(4) M2caU231 0.0014(4) -0.0017(5) M2caU112 -0.0040(4) -0.0009(5) M2caU222 -0.0084(8) 0.0008(8) M2caU332 -0.0094(7) 0.0001(7) M2caU122 -0.0010(4) -0.0006(4) M2caU132 -0.0006(4) 0.0001(4) M2caU232 0.0052(5) -0.0001(6) T1osiU111 0.00058(19) 0.0005(2) T1osiU221 0.00095(18) -0.00086(19) T1osiU331 -0.00041(19) -0.00010(19) T1osiU121 -0.00061(14) -0.00015(15) T1osiU131 0.00016(16) -0.00034(16) T1osiU231 -0.00040(14) 0.00012(15) T1osiU112 -0.0010(2) -0.0001(2) T1osiU222 -0.0014(3) -0.0009(2) T1osiU332 -0.0013(3) 0.0000(3) T1osiU122 0.00035(18) 0.00033(18) T1osiU132 -0.0002(2) 0.0002(2) T1osiU232 0.0002(2) 0.0000(2) T1msiU111 0.00007(20) 0.00050(19) T1msiU221 -0.00036(18) 0.00079(18) T1msiU331 0.00023(18) 0.00003(18) T1msiU121 -0.00055(14) 0.00022(14) T1msiU131 0.00036(16) 0.00003(16) T1msiU231 -0.00024(14) 0.00031(14) T1msiU112 -0.0009(2) 0.0003(2) T1msiU222 -0.0012(2) -0.0001(2) T1msiU332 -0.0008(3) -0.0001(3) T1msiU122 -0.00046(18) 0.00009(18) T1msiU132 0.0000(2) 0.0000(2) T1msiU232 -0.00014(20) -0.0003(2) T2osiU111 -0.00010(19) 0.0005(2) T2osiU221 -0.00014(17) 0.00048(17) T2osiU331 0.00111(19) -0.00029(19) T2osiU121 -0.00026(14) 0.00021(14) T2osiU131 0.00016(16) 0.00017(16) T2osiU231 -0.00087(14) -0.00012(14) T2osiU112 -0.0012(2) -0.0001(2) T2osiU222 -0.0010(2) 0.0003(2) T2osiU332 0.0006(3) 0.0006(3) T2osiU122 -0.00055(18) 0.00005(18) T2osiU132 0.0000(2) 0.0000(2) T2osiU232 -0.0003(2) -0.00029(20) T2msiU111 0.00042(19) 0.00050(20) T2msiU221 -0.00056(18) -0.00021(18) T2msiU331 0.00068(19) 0.00010(19) T2msiU121 0.00048(14) -0.00045(14) T2msiU131 -0.00019(16) 0.00008(16) T2msiU231 -0.00006(14) 0.00011(14) T2msiU112 -0.0011(2) 0.0001(2) T2msiU222 -0.0009(2) 0.0007(2) T2msiU332 0.0003(3) 0.0002(3) T2msiU122 0.00024(18) -0.00016(18) T2msiU132 -0.0001(2) 0.0000(2) T2msiU232 -0.0001(2) 0.0000(2) T1oalU111 0.00058(19) 0.0005(2) T1oalU221 0.00095(18) -0.00086(19) T1oalU331 -0.00041(19) -0.00010(19) T1oalU121 -0.00061(14) -0.00015(15) T1oalU131 0.00016(16) -0.00034(16) T1oalU231 -0.00040(14) 0.00012(15) T1oalU112 -0.0010(2) -0.0001(2) T1oalU222 -0.0014(3) -0.0009(2) T1oalU332 -0.0013(3) 0.0000(3) T1oalU122 0.00035(18) 0.00033(18) T1oalU132 -0.0002(2) 0.0002(2) T1oalU232 0.0002(2) 0.0000(2) T1malU111 0.00007(20) 0.00050(19) T1malU221 -0.00036(18) 0.00079(18) T1malU331 0.00023(18) 0.00003(18) T1malU121 -0.00055(14) 0.00022(14) T1malU131 0.00036(16) 0.00003(16) T1malU231 -0.00024(14) 0.00031(14) T1malU112 -0.0009(2) 0.0003(2) T1malU222 -0.0012(2) -0.0001(2) T1malU332 -0.0008(3) -0.0001(3) T1malU122 -0.00046(18) 0.00009(18) T1malU132 0.0000(2) 0.0000(2) T1malU232 -0.00014(20) -0.0003(2) T2oalU111 -0.00010(19) 0.0005(2) T2oalU221 -0.00014(17) 0.00048(17) T2oalU331 0.00111(19) -0.00029(19) T2oalU121 -0.00026(14) 0.00021(14) T2oalU131 0.00016(16) 0.00017(16) T2oalU231 -0.00087(14) -0.00012(14) T2oalU112 -0.0012(2) -0.0001(2) T2oalU222 -0.0010(2) 0.0003(2) T2oalU332 0.0006(3) 0.0006(3) T2oalU122 -0.00055(18) 0.00005(18) T2oalU132 0.0000(2) 0.0000(2) T2oalU232 -0.0003(2) -0.00029(20) T2malU111 0.00042(19) 0.00050(20) T2malU221 -0.00056(18) -0.00021(18) T2malU331 0.00068(19) 0.00010(19) T2malU121 0.00048(14) -0.00045(14) T2malU131 -0.00019(16) 0.00008(16) T2malU231 -0.00006(14) 0.00011(14) T2malU112 -0.0011(2) 0.0001(2) T2malU222 -0.0009(2) 0.0007(2) T2malU332 0.0003(3) 0.0002(3) T2malU122 0.00024(18) -0.00016(18) T2malU132 -0.0001(2) 0.0000(2) T2malU232 -0.0001(2) 0.0000(2) OdmU111 -0.0014(5) 0.0012(5) OdmU221 -0.0013(5) 0.0014(5) OdmU331 -0.0003(5) -0.0003(5) OdmU121 -0.0003(4) 0.0005(4) OdmU131 0.0002(4) -0.0018(4) OdmU231 -0.0006(4) -0.0007(4) OdmU112 -0.0016(6) 0.0010(6) OdmU222 -0.0007(7) -0.0017(7) OdmU332 0.0015(7) -0.0008(7) OdmU122 0.0004(5) 0.0000(5) OdmU132 -0.0025(5) 0.0005(5) OdmU232 -0.0018(6) 0.0007(5) Oa2U111 -0.0005(5) -0.0012(5) Oa2U221 -0.0002(4) 0.0013(4) Oa2U331 0.0001(5) 0.0000(5) Oa2U121 -0.0022(4) 0.0006(4) Oa2U131 -0.0005(4) -0.0001(4) Oa2U231 -0.0017(4) 0.0003(4) Oa2U112 -0.0024(5) 0.0014(5) Oa2U222 -0.0009(6) -0.0005(6) Oa2U332 -0.0012(6) -0.0009(7) Oa2U122 0.0009(4) 0.0003(4) Oa2U132 -0.0010(5) -0.0003(5) Oa2U232 0.0006(5) 0.0005(5) OdoU111 0.0008(5) 0.0011(5) OdoU221 -0.0018(5) 0.0014(5) OdoU331 0.0005(5) 0.0004(5) OdoU121 0.0010(4) -0.0015(4) OdoU131 -0.0012(4) 0.0009(4) OdoU231 0.0001(4) 0.0008(4) OdoU112 -0.0021(6) -0.0013(6) OdoU222 -0.0018(6) -0.0001(6) OdoU332 -0.0002(7) 0.0000(7) OdoU122 0.0006(5) 0.0004(5) OdoU132 -0.0022(5) -0.0001(5) OdoU232 0.0000(5) 0.0011(5) Oa1U111 -0.0030(6) 0.0041(6) Oa1U221 -0.0012(5) -0.0006(5) Oa1U331 0.0000(5) 0.0008(5) Oa1U121 -0.0033(4) -0.0010(4) Oa1U131 -0.0012(4) 0.0013(5) Oa1U231 -0.0021(4) -0.0003(4) Oa1U112 -0.0022(6) -0.0004(6) Oa1U222 -0.0030(7) -0.0001(7) Oa1U332 -0.0012(7) -0.0001(7) Oa1U122 -0.0007(5) 0.0005(5) Oa1U132 -0.0012(5) 0.0002(6) Oa1U232 -0.0012(5) 0.0000(5) ObmU111 0.0004(5) 0.0026(6) ObmU221 -0.0009(5) 0.0019(5) ObmU331 0.0035(7) 0.0050(6) ObmU121 -0.0008(4) 0.0001(4) ObmU131 0.0006(5) 0.0039(5) ObmU231 -0.0012(5) 0.0001(5) ObmU112 -0.0009(6) 0.0002(6) ObmU222 -0.0023(7) -0.0005(7) ObmU332 0.0022(8) -0.0032(8) ObmU122 0.0005(5) 0.0004(5) ObmU132 0.0024(6) -0.0008(6) ObmU232 0.0008(6) 0.0023(6) OboU111 0.0006(5) 0.0019(5) OboU221 -0.0013(5) -0.0012(5) OboU331 0.0027(6) -0.0004(5) OboU121 0.0016(4) -0.0002(4) OboU131 0.0016(5) 0.0007(5) OboU231 0.0006(4) 0.0005(4) OboU112 -0.0032(6) 0.0000(6) OboU222 -0.0014(6) 0.0001(6) OboU332 0.0021(7) 0.0014(7) OboU122 -0.0011(5) -0.0007(5) OboU132 0.0005(5) 0.0001(6) OboU232 -0.0013(5) -0.0004(5) OcmU111 -0.0034(5) 0.0015(5) OcmU221 0.0024(5) 0.0018(5) OcmU331 -0.0004(5) -0.0007(5) OcmU121 0.0008(4) 0.0031(4) OcmU131 0.0000(4) -0.0010(4) OcmU231 0.0007(4) 0.0011(4) OcmU112 -0.0021(6) 0.0006(6) OcmU222 -0.0035(6) 0.0022(7) OcmU332 -0.0011(7) -0.0005(7) OcmU122 -0.0012(5) 0.0023(5) OcmU132 0.0002(5) -0.0004(5) OcmU232 0.0013(5) 0.0007(5) OcoU111 0.0006(5) 0.0001(5) OcoU221 0.0006(5) -0.0023(5) OcoU331 0.0017(5) -0.0005(5) OcoU121 0.0005(4) -0.0001(4) OcoU131 0.0016(4) -0.0019(4) OcoU231 0.0004(4) 0.0000(4) OcoU112 -0.0022(6) -0.0010(6) OcoU222 -0.0040(6) -0.0005(6) OcoU332 -0.0020(7) -0.0013(7) OcoU122 -0.0002(5) 0.0012(5) OcoU132 -0.0010(5) -0.0009(5) OcoU232 -0.0024(5) 0.0009(5) data_11044_p3 _chemical_name_mineral Labradorite _chemical_formula_analytical 'An68 Ab30.5 Or1.5' _chemical_formula_sum 'Ca0.68 Na0.32 Al1.68 Si2.32 O8' _chemical_formula_weight 273.1 _chemical_compound_source 'Duluth, MN, USA' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1724(2) _cell_length_b 12.86520(10) _cell_length_c 14.1968(2) _cell_angle_alpha 93.5256(8) _cell_angle_beta 116.1885(13) _cell_angle_gamma 90.2757(14) _cell_volume 1336.04(4) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.031180 0.062160 -0.134560 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_F_000 1084 _exptl_absorpt_coefficient_mu 1.364 _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 12177 _diffrn_reflns_theta_min 1.99 _diffrn_reflns_theta_max 30.53 _diffrn_reflns_theta_full 30.53 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_unetI/netI 0.0399 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_radiation_probe x-ray _reflns_number_total 6115 _reflns_number_gt 3085 _reflns_threshold_expression I>\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_gt 0.0755 _refine_ls_R_factor_all 0.0710 _refine_ls_wR_factor_ref 0.0814 _refine_ls_goodness_of_fit_ref 1.41 _refine_ls_goodness_of_fit_gt 1.91 _refine_ls_number_reflns 6115 _refine_ls_number_parameters 384 _refine_ls_number_constraints 151 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_shift/su_max 0.0402 _refine_ls_shift/su_mean 0.0035 _refine_diff_density_max 0.55 _refine_diff_density_min -0.48 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M1na Na 0.2673(2) -0.0113(6) 0.0817(4) Uani 0.0325(10) 8 0.32 d ? ? ? M1ca Ca 0.2673(2) -0.0113(6) 0.0817(4) Uani 0.0325(10) 8 0.253(8) d ? ? ? M2ca Ca 0.27072(16) 0.03175(10) 0.04610(16) Uani 0.0156(4) 8 0.427(8) d ? ? ? T1osi Si 0.49416(5) 0.33699(3) -0.10723(3) Uani 0.00919(13) 8 0.438 d ? ? ? T1msi Si 0.50287(5) 0.31702(3) 0.11574(3) Uani 0.00940(13) 8 0.6317 d ? ? ? T2osi Si 0.68428(5) 0.10876(3) 0.15795(3) Uani 0.00947(13) 8 0.6477 d ? ? ? T2msi Si 0.18053(5) 0.37887(3) 0.17855(3) Uani 0.00919(13) 8 0.6026 d ? ? ? T1oal Al 0.49416(5) 0.33699(3) -0.10723(3) Uani 0.00919(13) 8 0.562 d ? ? ? T1mal Al 0.50287(5) 0.31702(3) 0.11574(3) Uani 0.00940(13) 8 0.3682 d ? ? ? T2oal Al 0.68428(5) 0.10876(3) 0.15795(3) Uani 0.00947(13) 8 0.3523 d ? ? ? T2mal Al 0.18053(5) 0.37887(3) 0.17855(3) Uani 0.00919(13) 8 0.3974 d ? ? ? Odm O 0.69022(14) 0.36639(8) 0.21566(8) Uani 0.0201(4) 8 1 d ? ? ? Oa2 O 0.57823(13) -0.00819(7) 0.13879(7) Uani 0.0121(3) 8 1 d ? ? ? Odo O 0.30180(14) 0.39349(7) 0.30941(8) Uani 0.0165(4) 8 1 d ? ? ? Oa1 O 0.49801(15) 0.37261(8) 0.01080(7) Uani 0.0181(4) 8 1 d ? ? ? Obm O 0.31595(14) 0.35340(8) 0.12247(9) Uani 0.0226(4) 8 1 d ? ? ? Obo O 0.81152(14) 0.10312(7) 0.09377(8) Uani 0.0174(4) 8 1 d ? ? ? Ocm O 0.51294(14) 0.18777(8) 0.10571(8) Uani 0.0166(4) 8 1 d ? ? ? Oco O 0.48672(14) 0.21003(8) -0.14051(8) Uani 0.0155(4) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 M1na Na 0.0100(5) 0.061(2) 0.0213(15) -0.0028(7) 0.0054(5) -0.0236(17) M1ca Ca 0.0100(5) 0.061(2) 0.0213(15) -0.0028(7) 0.0054(5) -0.0236(17) M2ca Ca 0.0122(4) 0.0188(7) 0.0129(6) 0.0035(3) 0.0033(4) -0.0031(4) T1osi Si 0.00908(18) 0.01175(18) 0.00644(17) -0.00222(14) 0.00317(14) 0.00071(13) T1msi Si 0.00948(18) 0.01182(17) 0.00642(16) 0.00310(13) 0.00315(14) -0.00003(13) T2osi Si 0.00873(18) 0.00843(16) 0.00994(17) 0.00083(13) 0.00302(14) -0.00004(13) T2msi Si 0.00856(18) 0.00909(17) 0.00894(17) 0.00017(13) 0.00288(14) 0.00160(13) T1oal Al 0.00908(18) 0.01175(18) 0.00644(17) -0.00222(14) 0.00317(14) 0.00071(13) T1mal Al 0.00948(18) 0.01182(17) 0.00642(16) 0.00310(13) 0.00315(14) -0.00003(13) T2oal Al 0.00873(18) 0.00843(16) 0.00994(17) 0.00083(13) 0.00302(14) -0.00004(13) T2mal Al 0.00856(18) 0.00909(17) 0.00894(17) 0.00017(13) 0.00288(14) 0.00160(13) Odm O 0.0149(5) 0.0176(5) 0.0165(5) 0.0024(4) -0.0026(4) -0.0037(4) Oa2 O 0.0126(5) 0.0118(4) 0.0108(4) 0.0001(3) 0.0042(4) 0.0009(3) Odo O 0.0159(5) 0.0150(5) 0.0119(4) -0.0017(4) 0.0000(4) 0.0011(4) Oa1 O 0.0251(6) 0.0215(5) 0.0102(5) 0.0015(4) 0.0100(4) 0.0022(4) Obm O 0.0163(6) 0.0182(5) 0.0368(7) -0.0002(4) 0.0158(5) -0.0043(5) Obo O 0.0173(5) 0.0132(5) 0.0246(5) -0.0020(4) 0.0124(4) -0.0019(4) Ocm O 0.0149(5) 0.0194(5) 0.0115(5) 0.0046(4) 0.0027(4) -0.0028(4) Oco O 0.0133(5) 0.0185(5) 0.0132(5) -0.0038(4) 0.0046(4) 0.0017(4) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1na 0.32 M1ca 0.253(8) M2ca 0.427(8) T1osi 0.438 T1msi 0.6317 T2osi 0.6477 T2msi 0.6026 T1oal 0.562 T1mal 0.3683 T2oal 0.3523 T2mal 0.3974 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1nao1 M1na 1 M1cao1 M1ca 1 M2cao1 M2ca 1 T1osio1 T1osi 1 T1msio1 T1msi 1 T2osio1 T2osi 1 T2msio1 T2msi 1 T1oalo1 T1oal 1 T1malo1 T1mal 1 T2oalo1 T2oal 1 T2malo1 T2mal 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1nao1 -0.004(6) -0.016(6) M1cao1 -0.109(10) 0.051(12) M2cao1 0.115(12) -0.029(13) T1osio1 0.3711 0.0293 T1msio1 -0.3455 0.1097 T2osio1 0.3051 0.0166 T2msio1 0.3704 0.038 T1oalo1 -0.3711 -0.0293 T1malo1 0.3455 -0.1097 T2oalo1 -0.3051 -0.0166 T2malo1 -0.3704 -0.038 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1nax1 M1na x 1 M1nay1 M1na y 1 M1naz1 M1na z 1 M1cax1 M1ca x 1 M1cay1 M1ca y 1 M1caz1 M1ca z 1 M2cax1 M2ca x 1 M2cay1 M2ca y 1 M2caz1 M2ca z 1 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.0011(3) 0.0023(3) M1nay1 0.0057(6) -0.0204(7) M1naz1 -0.0052(5) 0.0070(5) M1cax1 -0.0011(3) 0.0023(3) M1cay1 0.0057(6) -0.0204(7) M1caz1 -0.0052(5) 0.0070(5) M2cax1 -0.0039(3) 0.0008(3) M2cay1 -0.0030(2) -0.00102(19) M2caz1 0.0009(3) -0.0007(2) T1osix1 -0.00238(11) -0.00423(11) T1osiy1 0.00225(5) 0.00630(5) T1osiz1 0.00336(6) 0.00069(6) T1msix1 -0.00302(11) 0.00450(11) T1msiy1 -0.00108(5) 0.00572(5) T1msiz1 0.00280(6) -0.00074(6) T2osix1 -0.00404(10) 0.00175(11) T2osiy1 -0.00267(5) 0.00393(5) T2osiz1 0.00125(6) -0.00109(6) T2msix1 -0.00295(11) 0.00281(11) T2msiy1 0.00251(5) -0.00456(5) T2msiz1 0.00292(6) -0.00009(6) T1oalx1 -0.00238(11) -0.00423(11) T1oaly1 0.00225(5) 0.00630(5) T1oalz1 0.00336(6) 0.00069(6) T1malx1 -0.00302(11) 0.00450(11) T1maly1 -0.00108(5) 0.00572(5) T1malz1 0.00280(6) -0.00074(6) T2oalx1 -0.00404(10) 0.00175(11) T2oaly1 -0.00267(5) 0.00393(5) T2oalz1 0.00125(6) -0.00109(6) T2malx1 -0.00295(11) 0.00281(11) T2maly1 0.00251(5) -0.00456(5) T2malz1 0.00292(6) -0.00009(6) Odmx1 0.0071(3) 0.0012(3) Odmy1 0.00247(12) 0.00614(12) Odmz1 0.00161(14) -0.00119(14) Oa2x1 -0.0019(2) -0.0022(2) Oa2y1 0.00038(11) 0.00574(11) Oa2z1 -0.00045(13) 0.00028(13) Odox1 -0.0066(3) 0.0032(3) Odoy1 0.00128(12) -0.00613(11) Odoz1 -0.00068(14) 0.00021(13) Oa1x1 -0.0095(3) -0.0005(3) Oa1y1 -0.00049(12) 0.00895(12) Oa1z1 -0.00149(14) 0.00106(14) Obmx1 -0.0032(3) 0.0056(3) Obmy1 -0.00086(12) -0.00051(12) Obmz1 0.00913(15) 0.00208(16) Obox1 -0.0077(3) 0.0031(3) Oboy1 -0.00039(11) -0.00399(12) Oboz1 0.00329(15) 0.00058(15) Ocmx1 0.0002(3) 0.0090(2) Ocmy1 -0.00490(12) 0.00788(12) Ocmz1 0.00369(14) -0.00352(14) Ocox1 0.0015(3) -0.0073(2) Ocoy1 0.00625(12) 0.00610(12) Ocoz1 0.00546(14) 0.00097(14) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id M1naU111 M1na U11 1 M1naU221 M1na U22 1 M1naU331 M1na U33 1 M1naU121 M1na U12 1 M1naU131 M1na U13 1 M1naU231 M1na U23 1 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M2caU111 M2ca U11 1 M2caU221 M2ca U22 1 M2caU331 M2ca U33 1 M2caU121 M2ca U12 1 M2caU131 M2ca U13 1 M2caU231 M2ca U23 1 T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0023(11) -0.0002(10) M1naU221 0.015(3) -0.027(3) M1naU331 0.004(2) -0.003(2) M1naU121 0.0073(12) -0.0078(10) M1naU131 -0.0033(11) 0.0041(10) M1naU231 -0.005(2) 0.011(2) M1caU111 -0.0023(11) -0.0002(10) M1caU221 0.015(3) -0.027(3) M1caU331 0.004(2) -0.003(2) M1caU121 0.0073(12) -0.0078(10) M1caU131 -0.0033(11) 0.0041(10) M1caU231 -0.005(2) 0.011(2) M2caU111 -0.0055(9) 0.0059(9) M2caU221 -0.0085(13) 0.0104(13) M2caU331 -0.0075(12) 0.0090(11) M2caU121 0.0006(7) 0.0011(6) M2caU131 -0.0020(8) 0.0023(8) M2caU231 0.0016(9) -0.0010(8) T1osiU111 0.0009(4) 0.0017(4) T1osiU221 0.0020(4) -0.0022(3) T1osiU331 -0.0007(4) 0.0000(4) T1osiU121 -0.0025(3) -0.0003(3) T1osiU131 0.0004(4) -0.0002(4) T1osiU231 -0.0003(3) 0.0001(3) T1msiU111 -0.0008(5) 0.0008(4) T1msiU221 0.0006(4) 0.0005(3) T1msiU331 -0.0003(4) -0.0003(4) T1msiU121 -0.0016(3) 0.0002(3) T1msiU131 0.0001(4) -0.0003(4) T1msiU231 -0.0004(3) 0.0008(3) T2osiU111 -0.0006(4) 0.0013(4) T2osiU221 0.0009(3) 0.0004(3) T2osiU331 0.0009(4) -0.0007(4) T2osiU121 -0.0007(3) 0.0010(3) T2osiU131 -0.0003(4) -0.0004(4) T2osiU231 -0.0010(3) -0.0001(3) T2msiU111 -0.0002(4) 0.0016(4) T2msiU221 -0.0013(3) -0.0005(3) T2msiU331 0.0002(4) -0.0003(4) T2msiU121 0.0014(3) -0.0005(3) T2msiU131 -0.0006(4) -0.0004(4) T2msiU231 0.0002(3) 0.0005(3) T1oalU111 0.0009(4) 0.0017(4) T1oalU221 0.0020(4) -0.0022(3) T1oalU331 -0.0007(4) 0.0000(4) T1oalU121 -0.0025(3) -0.0003(3) T1oalU131 0.0004(4) -0.0002(4) T1oalU231 -0.0003(3) 0.0001(3) T1malU111 -0.0008(5) 0.0008(4) T1malU221 0.0006(4) 0.0005(3) T1malU331 -0.0003(4) -0.0003(4) T1malU121 -0.0016(3) 0.0002(3) T1malU131 0.0001(4) -0.0003(4) T1malU231 -0.0004(3) 0.0008(3) T2oalU111 -0.0006(4) 0.0013(4) T2oalU221 0.0009(3) 0.0004(3) T2oalU331 0.0009(4) -0.0007(4) T2oalU121 -0.0007(3) 0.0010(3) T2oalU131 -0.0003(4) -0.0004(4) T2oalU231 -0.0010(3) -0.0001(3) T2malU111 -0.0002(4) 0.0016(4) T2malU221 -0.0013(3) -0.0005(3) T2malU331 0.0002(4) -0.0003(4) T2malU121 0.0014(3) -0.0005(3) T2malU131 -0.0006(4) -0.0004(4) T2malU231 0.0002(3) 0.0005(3) OdmU111 -0.0015(12) 0.0000(12) OdmU221 -0.0009(9) 0.0012(9) OdmU331 -0.0005(11) -0.0011(11) OdmU121 -0.0021(8) 0.0003(8) OdmU131 0.0002(10) -0.0040(10) OdmU231 -0.0029(8) -0.0012(8) Oa2U111 0.0015(11) -0.0016(11) Oa2U221 -0.0005(8) 0.0019(8) Oa2U331 0.0000(10) 0.0005(10) Oa2U121 -0.0034(7) 0.0011(7) Oa2U131 0.0011(9) 0.0003(9) Oa2U231 -0.0025(7) 0.0000(7) OdoU111 -0.0011(12) 0.0056(12) OdoU221 0.0001(9) 0.0013(9) OdoU331 -0.0002(10) 0.0014(10) OdoU121 0.0029(8) -0.0026(7) OdoU131 -0.0012(10) 0.0026(10) OdoU231 0.0000(8) 0.0005(8) Oa1U111 -0.0036(13) 0.0091(13) Oa1U221 -0.0007(10) -0.0018(9) Oa1U331 -0.0013(10) 0.0022(10) Oa1U121 -0.0069(8) 0.0000(8) Oa1U131 -0.0011(10) 0.0033(10) Oa1U231 -0.0034(8) 0.0005(8) ObmU111 0.0025(12) 0.0004(12) ObmU221 -0.0040(9) 0.0026(9) ObmU331 0.0049(12) 0.0063(14) ObmU121 -0.0004(8) -0.0012(8) ObmU131 0.0037(11) 0.0038(11) ObmU231 0.0003(8) -0.0002(9) OboU111 -0.0004(12) 0.0026(12) OboU221 -0.0021(9) -0.0008(8) OboU331 0.0012(11) -0.0008(12) OboU121 0.0041(7) 0.0000(8) OboU131 0.0007(10) 0.0005(11) OboU231 0.0023(8) 0.0006(8) OcmU111 -0.0055(12) 0.0011(12) OcmU221 0.0045(9) 0.0041(9) OcmU331 -0.0018(10) -0.0009(10) OcmU121 -0.0011(8) 0.0040(7) OcmU131 0.0001(9) -0.0010(9) OcmU231 0.0001(8) 0.0015(8) OcoU111 0.0037(11) -0.0005(12) OcoU221 0.0030(9) -0.0035(9) OcoU331 -0.0012(10) -0.0007(11) OcoU121 -0.0003(7) 0.0007(8) OcoU131 0.0026(9) -0.0023(10) OcoU231 0.0000(8) -0.0012(8)