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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 _audit_update_record ; 2017-08-16 # Formatted by IUCr publCIF ; #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic 2017-05-22 _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted 2017-07-25 _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code DK5059SUP1 _journal_coeditor_notes ? _journal_paper_category FA _journal_techeditor_code B171097 _iucr_compatibility_tag ACTA95 _journal_name_full 'Acta Crystallographica Section B' _journal_year 2017 _journal_volume 73 _journal_issue ? _journal_page_first 992 _journal_page_last 1006 _journal_paper_doi https://doi.org/10.1107/S2052520617010976 _publ_contact_author_name 'Xu, Huifang' _publ_contact_author_address ;Department of Geoscience University of Wisconsin-Madison 1215 W. Dayton St. Madison WI 53706 USA ; _publ_contact_author_email hfxu@geology.wisc.edu _publ_section_title ;Investigations of the phase relations among e1, e2 and CĪ structures of Na-rich plagioclase feldspars: a single-crystal X-ray diffraction study ; loop_ _publ_author_name _publ_author_address 'Jin, Shiyun' ;Department of Geoscience University of Wisconsin-Madison 1215 W. Dayton St. Madison WI 53706 USA ; 'Xu, Huifang' ;Department of Geoscience University of Wisconsin-Madison 1215 W. Dayton St. Madison WI 53706 USA ; #============================================================================== data_I_7133 _database_code_depnum_ccdc_archive 'CCDC 1565002' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral oligoclase _chemical_formula_analytical 'An20.5 Ab76.7 Or2.8' _chemical_formula_sum 'Ca0.207 Na0.793 Si2.79 Al1.21 O8' _chemical_formula_weight 265.53 _chemical_compound_source 'Mitchell Co., North Carolina' #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system triclinic _space_group_name_H-M_alt 'C-1' _space_group_name_Hall -C _space_group_IT_number 2 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,-y+1/2,-z _cell_length_a 8.14340(10) _cell_length_b 12.82400(10) _cell_length_c 7.12890(10) _cell_angle_alpha 93.9212(7) _cell_angle_beta 116.5167(9) _cell_angle_gamma 89.0357(13) _cell_volume 664.524(14) _cell_formula_units_Z 4 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 2.6540 _exptl_crystal_F_000 527 _exptl_crystal_colour colorless _exptl_absorpt_coefficient_mu 1.061 #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 6371 _diffrn_reflns_theta_min 3.18 _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 0.0392 _diffrn_reflns_av_unetI/netI 0.0068 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 2017 _reflns_number_gt 1913 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0207 _refine_ls_wR_factor_gt 0.0913 _refine_ls_R_factor_all 0.0215 _refine_ls_wR_factor_ref 0.0917 _refine_ls_goodness_of_fit_ref 2.01 _refine_ls_goodness_of_fit_gt 2.06 _refine_ls_number_reflns 2017 _refine_ls_number_parameters 130 _refine_ls_number_restraints 0 _refine_ls_number_constraints 50 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)' _refine_ls_shift/su_max 0.0217 _refine_ls_shift/su_mean 0.0048 _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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 M2na Na 0.2742(3) 0.0274(4) 0.1022(5) Uani 0.0185(7) 4 0.043(12) d . . . M2ca Ca 0.2742(3) 0.0274(4) 0.1022(5) Uani 0.0185(7) 4 0.207(4) d . . . M1na Na 0.26639(13) -0.0145(3) 0.1566(4) Uani 0.0259(7) 4 0.749(12) d . . . T1osi Si 0.49211(5) 0.33412(3) -0.21125(6) Uani 0.00733(15) 4 0.2768 d . . . T1msi Si 0.50327(5) 0.31813(3) 0.23367(5) Uani 0.00713(14) 4 0.8574 d . . . T2osi Si 0.68850(4) 0.10924(3) 0.31559(5) Uani 0.00677(14) 4 0.8199 d . . . T2msi Si 0.18116(4) 0.38002(3) 0.35806(5) Uani 0.00668(14) 4 0.8359 d . . . T1oal Al 0.49211(5) 0.33412(3) -0.21125(6) Uani 0.00733(15) 4 0.7232 d . . . T1mal Al 0.50327(5) 0.31813(3) 0.23367(5) Uani 0.00713(14) 4 0.1426 d . . . T2oal Al 0.68850(4) 0.10924(3) 0.31559(5) Uani 0.00677(14) 4 0.1801 d . . . T2mal Al 0.18116(4) 0.38002(3) 0.35806(5) Uani 0.00668(14) 4 0.1641 d . . . Oa1 O 0.49504(13) 0.36921(8) 0.02617(15) Uani 0.0145(4) 4 1 d . . . Oa2 O 0.58665(12) -0.00596(7) 0.27893(14) Uani 0.0102(3) 4 1 d . . . Obo O 0.81338(13) 0.10685(8) 0.18986(16) Uani 0.0127(3) 4 1 d . . . Obm O 0.31774(13) 0.35071(8) 0.25126(18) Uani 0.0160(4) 4 1 d . . . Oco O 0.48706(14) 0.20398(9) -0.27579(15) Uani 0.0132(3) 4 1 d . . . Ocm O 0.51838(13) 0.19061(8) 0.22015(15) Uani 0.0136(3) 4 1 d . . . Odo O 0.29704(13) 0.39113(8) 0.61279(15) Uani 0.0120(3) 4 1 d . . . Odm O 0.68728(13) 0.36710(8) 0.43375(15) Uani 0.0132(3) 4 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 M2na Na 0.0096(7) 0.0271(13) 0.0150(8) 0.0027(6) 0.0034(5) -0.0067(9) M2ca Ca 0.0096(7) 0.0271(13) 0.0150(8) 0.0027(6) 0.0034(5) -0.0067(9) M1na Na 0.0050(4) 0.0464(15) 0.0217(8) -0.0070(4) 0.0051(4) -0.0248(10) T1osi Si 0.00692(19) 0.0095(2) 0.0055(2) -0.00204(13) 0.00261(14) 0.00005(14) T1msi Si 0.00652(18) 0.0097(2) 0.00517(19) 0.00189(13) 0.00265(13) 0.00043(13) T2osi Si 0.00600(18) 0.0067(2) 0.00681(19) -0.00012(12) 0.00222(14) -0.00008(13) T2msi Si 0.00580(18) 0.0076(2) 0.00629(19) -0.00018(12) 0.00241(14) 0.00035(13) T1oal Al 0.00692(19) 0.0095(2) 0.0055(2) -0.00204(13) 0.00261(14) 0.00005(14) T1mal Al 0.00652(18) 0.0097(2) 0.00517(19) 0.00189(13) 0.00265(13) 0.00043(13) T2oal Al 0.00600(18) 0.0067(2) 0.00681(19) -0.00012(12) 0.00222(14) -0.00008(13) T2mal Al 0.00580(18) 0.0076(2) 0.00629(19) -0.00018(12) 0.00241(14) 0.00035(13) Oa1 O 0.0181(5) 0.0171(5) 0.0108(5) 0.0006(4) 0.0086(4) 0.0025(4) Oa2 O 0.0101(4) 0.0102(5) 0.0094(4) -0.0007(3) 0.0036(3) 0.0012(3) Obo O 0.0137(4) 0.0126(5) 0.0135(5) -0.0007(3) 0.0076(4) 0.0002(4) Obm O 0.0128(4) 0.0180(5) 0.0203(5) 0.0007(4) 0.0105(4) -0.0017(4) Oco O 0.0119(4) 0.0160(5) 0.0109(5) -0.0028(3) 0.0042(4) -0.0002(4) Ocm O 0.0110(4) 0.0151(5) 0.0114(5) 0.0034(3) 0.0024(4) -0.0008(4) Odo O 0.0112(4) 0.0137(5) 0.0082(4) -0.0007(3) 0.0018(3) 0.0002(3) Odm O 0.0111(4) 0.0139(5) 0.0098(4) -0.0005(3) 0.0006(4) -0.0017(4) #======================================================================= data_II_Gem29 _database_code_depnum_ccdc_archive 'CCDC 1565003' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral oligoclase _chemical_formula_analytical 'An26.3 Ab72.1 Or1.6' _chemical_formula_sum 'Ca0.256 Na0.744 Si2.74 Al1.26 O8' _chemical_formula_weight 266.31 _chemical_compound_source 'Tvedestrand, Norway' #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system triclinic _space_group_name_H-M_alt 'C-1' _space_group_name_Hall -C _space_group_IT_number 2 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,-y+1/2,-z _cell_length_a 8.14470(10) _cell_length_b 12.83790(10) _cell_length_c 7.11930(10) _cell_angle_alpha 93.7922(7) _cell_angle_beta 116.4342(10) _cell_angle_gamma 89.5101(13) _cell_volume 664.929(15) _cell_formula_units_Z 4 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 2.6602 _exptl_crystal_F_000 528 _exptl_absorpt_coefficient_mu 1.091 #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 6402 _diffrn_reflns_theta_min 3.18 _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 0.0131 _diffrn_reflns_av_unetI/netI 0.011 _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 -10 _diffrn_reflns_limit_l_max 10 _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 2022 _reflns_number_gt 1911 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0215 _refine_ls_wR_factor_gt 0.0949 _refine_ls_R_factor_all 0.0225 _refine_ls_wR_factor_ref 0.0953 _refine_ls_goodness_of_fit_ref 2.06 _refine_ls_goodness_of_fit_gt 2.11 _refine_ls_number_reflns 2022 _refine_ls_number_parameters 130 _refine_ls_number_restraints 0 _refine_ls_number_constraints 59 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)' _refine_ls_shift/su_max 0.0389 _refine_ls_shift/su_mean 0.0057 _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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 M2ca Ca 0.27294(18) 0.02855(17) 0.1006(3) Uani 0.0098(10) 4 0.04(3) d . . . M2na Na 0.27294(18) 0.02855(17) 0.1006(3) Uani 0.0098(10) 4 0.43(5) d . . . M1ca Ca 0.26638(14) -0.0167(2) 0.1615(3) Uani 0.0310(8) 4 0.21(3) d . . . M1na Na 0.26638(14) -0.0167(2) 0.1615(3) Uani 0.0310(8) 4 0.31(7) d . . . T1osi Si 0.49252(5) 0.33510(3) -0.21238(6) Uani 0.00799(15) 4 0.3841 d . . . T1msi Si 0.50329(5) 0.31743(3) 0.23261(5) Uani 0.00800(14) 4 0.7967 d . . . T2osi Si 0.68730(5) 0.10885(3) 0.31598(5) Uani 0.00746(14) 4 0.783 d . . . T2msi Si 0.18106(5) 0.37943(3) 0.35734(5) Uani 0.00731(14) 4 0.7763 d . . . T1oal Al 0.49252(5) 0.33510(3) -0.21238(6) Uani 0.00799(15) 4 0.6159 d . . . T1mal Al 0.50329(5) 0.31743(3) 0.23261(5) Uani 0.00800(14) 4 0.2033 d . . . T2oal Al 0.68730(5) 0.10885(3) 0.31598(5) Uani 0.00746(14) 4 0.217 d . . . T2mal Al 0.18106(5) 0.37943(3) 0.35734(5) Uani 0.00731(14) 4 0.2237 d . . . Oa1 O 0.49571(14) 0.36919(8) 0.02410(15) Uani 0.0165(4) 4 1 d . . . Oa2 O 0.58470(13) -0.00693(7) 0.27829(14) Uani 0.0110(3) 4 1 d . . . Obo O 0.81350(14) 0.10582(8) 0.18946(16) Uani 0.0142(4) 4 1 d . . . Obm O 0.31669(14) 0.35083(8) 0.24855(18) Uani 0.0177(4) 4 1 d . . . Oco O 0.48667(14) 0.20635(8) -0.27808(15) Uani 0.0143(3) 4 1 d . . . Ocm O 0.51677(14) 0.18928(9) 0.21771(15) Uani 0.0157(4) 4 1 d . . . Odo O 0.29910(14) 0.39145(8) 0.61431(15) Uani 0.0130(3) 4 1 d . . . Odm O 0.68827(14) 0.36682(8) 0.43279(16) Uani 0.0150(3) 4 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 M2ca Ca 0.0022(14) 0.0161(15) 0.0067(14) 0.0029(4) -0.0010(7) -0.0073(6) M2na Na 0.0022(14) 0.0161(15) 0.0067(14) 0.0029(4) -0.0010(7) -0.0073(6) M1ca Ca 0.0114(10) 0.0519(14) 0.0258(11) -0.0078(5) 0.0079(6) -0.0223(9) M1na Na 0.0114(10) 0.0519(14) 0.0258(11) -0.0078(5) 0.0079(6) -0.0223(9) T1osi Si 0.0079(2) 0.0098(2) 0.0059(2) -0.00226(14) 0.00276(15) 0.00069(14) T1msi Si 0.00787(19) 0.01043(19) 0.00547(19) 0.00241(13) 0.00277(15) 0.00090(13) T2osi Si 0.00738(19) 0.00687(18) 0.00725(19) -0.00012(13) 0.00249(15) 0.00021(13) T2msi Si 0.00689(19) 0.00788(19) 0.00677(20) -0.00027(13) 0.00263(15) 0.00082(13) T1oal Al 0.0079(2) 0.0098(2) 0.0059(2) -0.00226(14) 0.00276(15) 0.00069(14) T1mal Al 0.00787(19) 0.01043(19) 0.00547(19) 0.00241(13) 0.00277(15) 0.00090(13) T2oal Al 0.00738(19) 0.00687(18) 0.00725(19) -0.00012(13) 0.00249(15) 0.00021(13) T2mal Al 0.00689(19) 0.00788(19) 0.00677(20) -0.00027(13) 0.00263(15) 0.00082(13) Oa1 O 0.0212(5) 0.0198(5) 0.0114(5) 0.0013(4) 0.0095(4) 0.0034(4) Oa2 O 0.0116(4) 0.0106(4) 0.0095(4) -0.0013(3) 0.0034(4) 0.0018(3) Obo O 0.0164(5) 0.0125(4) 0.0154(5) -0.0005(4) 0.0088(4) 0.0003(4) Obm O 0.0155(5) 0.0187(5) 0.0222(5) 0.0006(4) 0.0118(4) -0.0020(4) Oco O 0.0137(5) 0.0169(5) 0.0114(5) -0.0030(4) 0.0047(4) 0.0007(4) Ocm O 0.0130(5) 0.0183(5) 0.0111(5) 0.0047(4) 0.0015(4) -0.0013(4) Odo O 0.0130(5) 0.0140(4) 0.0088(5) -0.0007(3) 0.0020(4) 0.0011(3) Odm O 0.0127(5) 0.0155(5) 0.0111(5) -0.0002(4) 0.0006(4) -0.0024(4) #======================================================================= data_III_97490 _database_code_depnum_ccdc_archive 'CCDC 1565004' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral oligoclase _chemical_formula_analytical 'An27 Ab71 Or2' _chemical_formula_sum 'Ca0.283 Na0.717 Si2.73 Al1.27 O8' _chemical_formula_weight 266.75 _chemical_compound_source ;Head of Little Rock Creek, Mitchell Co., North Carolina ; #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system triclinic _space_group_name_H-M_alt 'C-1' _space_group_name_Hall -C _space_group_IT_number 2 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,-y+1/2,-z _cell_length_a 8.1531(2) _cell_length_b 12.83350(10) _cell_length_c 7.12140(10) _cell_angle_alpha 93.7968(8) _cell_angle_beta 116.4428(12) _cell_angle_gamma 89.3031(14) _cell_volume 665.59(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 2.6620 _exptl_crystal_F_000 529 _exptl_absorpt_coefficient_mu 1.109 #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 6466 _diffrn_reflns_theta_min 3.18 _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 0.0152 _diffrn_reflns_av_unetI/netI 0.0129 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 2025 _reflns_number_gt 1865 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0215 _refine_ls_wR_factor_gt 0.0866 _refine_ls_R_factor_all 0.0235 _refine_ls_wR_factor_ref 0.0873 _refine_ls_goodness_of_fit_ref 1.78 _refine_ls_goodness_of_fit_gt 1.84 _refine_ls_number_reflns 2025 _refine_ls_number_parameters 130 _refine_ls_number_restraints 0 _refine_ls_number_constraints 59 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)' _refine_ls_shift/su_max 0.0217 _refine_ls_shift/su_mean 0.0031 _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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 M2ca Ca 0.2729(2) 0.0269(3) 0.1027(4) Uani 0.0120(11) 4 0.04(3) d . . . M2na Na 0.2729(2) 0.0269(3) 0.1027(4) Uani 0.0120(11) 4 0.43(6) d . . . M1ca Ca 0.26680(15) -0.0175(3) 0.1616(4) Uani 0.0294(8) 4 0.25(3) d . . . M1na Na 0.26680(15) -0.0175(3) 0.1616(4) Uani 0.0294(8) 4 0.28(7) d . . . T1osi Si 0.49237(5) 0.33447(3) -0.21207(6) Uani 0.00824(15) 4 0.3431 d . . . T1msi Si 0.50316(5) 0.31773(3) 0.23291(6) Uani 0.00797(14) 4 0.815 d . . . T2osi Si 0.68803(5) 0.10916(3) 0.31617(6) Uani 0.00752(14) 4 0.7822 d . . . T2msi Si 0.18121(5) 0.37967(3) 0.35733(6) Uani 0.00742(14) 4 0.7896 d . . . T1oal Al 0.49237(5) 0.33447(3) -0.21207(6) Uani 0.00824(15) 4 0.6568 d . . . T1mal Al 0.50316(5) 0.31773(3) 0.23291(6) Uani 0.00797(14) 4 0.185 d . . . T2oal Al 0.68803(5) 0.10916(3) 0.31617(6) Uani 0.00752(14) 4 0.2178 d . . . T2mal Al 0.18121(5) 0.37967(3) 0.35733(6) Uani 0.00742(14) 4 0.2104 d . . . Oa1 O 0.49514(16) 0.36924(8) 0.02455(16) Uani 0.0164(4) 4 1 d . . . Oa2 O 0.58559(14) -0.00645(7) 0.27861(15) Uani 0.0111(3) 4 1 d . . . Obo O 0.81361(15) 0.10651(8) 0.18982(17) Uani 0.0142(4) 4 1 d . . . Obm O 0.31710(15) 0.35092(9) 0.24950(19) Uani 0.0178(4) 4 1 d . . . Oco O 0.48682(15) 0.20523(9) -0.27652(16) Uani 0.0146(4) 4 1 d . . . Ocm O 0.51759(15) 0.18995(9) 0.21920(16) Uani 0.0154(4) 4 1 d . . . Odo O 0.29852(15) 0.39101(8) 0.61378(16) Uani 0.0132(4) 4 1 d . . . Odm O 0.68764(15) 0.36716(8) 0.43236(17) Uani 0.0149(4) 4 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 M2ca Ca 0.0022(15) 0.0198(17) 0.0091(16) 0.0035(5) -0.0005(8) -0.0085(7) M2na Na 0.0022(15) 0.0198(17) 0.0091(16) 0.0035(5) -0.0005(8) -0.0085(7) M1ca Ca 0.0121(10) 0.0487(15) 0.0243(11) -0.0074(5) 0.0081(6) -0.0206(10) M1na Na 0.0121(10) 0.0487(15) 0.0243(11) -0.0074(5) 0.0081(6) -0.0206(10) T1osi Si 0.0082(2) 0.01046(20) 0.00612(20) -0.00223(14) 0.00314(15) 0.00062(14) T1msi Si 0.00770(19) 0.01061(19) 0.00570(18) 0.00233(13) 0.00312(14) 0.00058(13) T2osi Si 0.00727(19) 0.00738(18) 0.00744(19) -0.00016(13) 0.00292(15) -0.00004(13) T2msi Si 0.00701(19) 0.00821(18) 0.00692(19) -0.00029(13) 0.00296(15) 0.00077(13) T1oal Al 0.0082(2) 0.01046(20) 0.00612(20) -0.00223(14) 0.00314(15) 0.00062(14) T1mal Al 0.00770(19) 0.01061(19) 0.00570(18) 0.00233(13) 0.00312(14) 0.00058(13) T2oal Al 0.00727(19) 0.00738(18) 0.00744(19) -0.00016(13) 0.00292(15) -0.00004(13) T2mal Al 0.00701(19) 0.00821(18) 0.00692(19) -0.00029(13) 0.00296(15) 0.00077(13) Oa1 O 0.0214(6) 0.0203(5) 0.0109(5) 0.0010(4) 0.0100(5) 0.0034(4) Oa2 O 0.0116(5) 0.0111(4) 0.0100(5) -0.0009(3) 0.0039(4) 0.0017(3) Obo O 0.0159(5) 0.0137(5) 0.0153(5) -0.0009(4) 0.0092(4) 0.0002(4) Obm O 0.0147(5) 0.0195(5) 0.0228(6) 0.0007(4) 0.0121(5) -0.0018(4) Oco O 0.0138(5) 0.0178(5) 0.0119(5) -0.0031(4) 0.0053(4) 0.0007(4) Ocm O 0.0126(5) 0.0177(5) 0.0121(5) 0.0047(4) 0.0026(4) -0.0015(4) Odo O 0.0128(5) 0.0150(5) 0.0090(5) -0.0013(4) 0.0022(4) 0.0011(4) Odm O 0.0125(5) 0.0152(5) 0.0115(5) 0.0002(4) 0.0008(4) -0.0018(4) #======================================================================= data_IV_1974 _database_code_depnum_ccdc_archive 'CCDC 1565005' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral andesine _chemical_formula_analytical 'An32' _chemical_formula_sum 'Ca0.325 Na0.675 Si2.68 Al1.32 O8' _chemical_formula_weight 267.41 _chemical_compound_source 'Skaergaard' #======================================================================= # 6. CRYSTAL DATA _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 8.1512(2) _cell_length_b 12.84520(10) _cell_length_c 14.2252(2) _cell_angle_alpha 93.7200(7) _cell_angle_beta 116.3894(11) _cell_angle_gamma 89.6145(14) _cell_volume 1331.01(4) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.1107(11) -0.0031(11) -0.3410(10) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.6690 _exptl_crystal_F_000 1061 _exptl_absorpt_coefficient_mu 1.136 #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 18692 _diffrn_reflns_theta_min 1.95 _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 0.079 _diffrn_reflns_av_unetI/netI 0.01 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _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 #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 6085 _reflns_number_gt 2446 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_gt 0.1009 _refine_ls_R_factor_all 0.0495 _refine_ls_wR_factor_ref 0.1078 _refine_ls_goodness_of_fit_ref 1.36 _refine_ls_goodness_of_fit_gt 2.12 _refine_ls_number_reflns 6085 _refine_ls_number_parameters 382 _refine_ls_number_restraints 0 _refine_ls_number_constraints 175 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)' _refine_ls_shift/su_max 0.0469 _refine_ls_shift/su_mean 0.0044 _refine_ls_extinction_method 'none' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all _reflns_class_R_factor_gt a 'a-reflections' 0.027 0.026 e 'e-reflections' 0.316 0.107 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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.26654(10) -0.01727(17) 0.08166(11) Uani 0.0319(6) 8 0.28(4) d . . . M1ca Ca 0.26654(10) -0.01727(17) 0.08166(11) Uani 0.0319(6) 8 0.23(2) d . . . M2na Na 0.27247(11) 0.02831(11) 0.05041(9) Uani 0.0129(7) 8 0.40(4) d . . . M2ca Ca 0.27247(11) 0.02831(11) 0.05041(9) Uani 0.0129(7) 8 0.092(3) d . . . T1osi Si 0.49288(4) 0.33498(2) -0.106394(19) Uani 0.00856(10) 8 0.4058 d . . . T1msi Si 0.50313(3) 0.31722(2) 0.116130(18) Uani 0.00888(9) 8 0.7717 d . . . T2osi Si 0.68713(3) 0.108896(19) 0.158155(18) Uani 0.00842(9) 8 0.7517 d . . . T2msi Si 0.18119(3) 0.379337(19) 0.178536(18) Uani 0.00817(9) 8 0.7509 d . . . T1oal Al 0.49288(4) 0.33498(2) -0.106394(19) Uani 0.00856(10) 8 0.5942 d . . . T1mal Al 0.50313(3) 0.31722(2) 0.116130(18) Uani 0.00888(9) 8 0.2283 d . . . T2oal Al 0.68713(3) 0.108896(19) 0.158155(18) Uani 0.00842(9) 8 0.2483 d . . . T2mal Al 0.18119(3) 0.379337(19) 0.178536(18) Uani 0.00817(9) 8 0.2491 d . . . Oa1 O 0.49547(11) 0.36920(6) 0.01143(5) Uani 0.0184(3) 8 1 d . . . Oa2 O 0.58433(9) -0.00704(5) 0.13931(5) Uani 0.0125(2) 8 1 d . . . Obo O 0.81392(10) 0.10584(6) 0.09486(6) Uani 0.0160(3) 8 1 d . . . Obm O 0.31649(11) 0.35112(6) 0.12398(6) Uani 0.0197(3) 8 1 d . . . Oco O 0.48660(10) 0.20695(6) -0.13900(5) Uani 0.0162(2) 8 1 d . . . Ocm O 0.51673(10) 0.18914(6) 0.10856(5) Uani 0.0174(2) 8 1 d . . . Odo O 0.29986(10) 0.39140(6) 0.30729(5) Uani 0.0144(2) 8 1 d . . . Odm O 0.68816(10) 0.36691(6) 0.21591(6) Uani 0.0169(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 0.0131(7) 0.0550(11) 0.0238(8) -0.0082(3) 0.0078(4) -0.0217(6) M1ca Ca 0.0131(7) 0.0550(11) 0.0238(8) -0.0082(3) 0.0078(4) -0.0217(6) M2na Na 0.0045(9) 0.0192(10) 0.0093(9) 0.0031(3) -0.0009(5) -0.0078(4) M2ca Ca 0.0045(9) 0.0192(10) 0.0093(9) 0.0031(3) -0.0009(5) -0.0078(4) T1osi Si 0.00888(14) 0.01090(14) 0.00528(13) -0.00294(10) 0.00255(10) 0.00059(9) T1msi Si 0.00899(13) 0.01168(13) 0.00545(12) 0.00260(9) 0.00279(10) 0.00063(9) T2osi Si 0.00848(13) 0.00831(13) 0.00731(13) 0.00001(9) 0.00254(10) -0.00010(9) T2msi Si 0.00806(13) 0.00886(13) 0.00684(13) -0.00047(9) 0.00260(10) 0.00072(9) T1oal Al 0.00888(14) 0.01090(14) 0.00528(13) -0.00294(10) 0.00255(10) 0.00059(9) T1mal Al 0.00899(13) 0.01168(13) 0.00545(12) 0.00260(9) 0.00279(10) 0.00063(9) T2oal Al 0.00848(13) 0.00831(13) 0.00731(13) 0.00001(9) 0.00254(10) -0.00010(9) T2mal Al 0.00806(13) 0.00886(13) 0.00684(13) -0.00047(9) 0.00260(10) 0.00072(9) Oa1 O 0.0252(4) 0.0219(4) 0.0119(3) 0.0019(3) 0.0111(3) 0.0042(3) Oa2 O 0.0127(3) 0.0129(3) 0.0103(3) -0.0008(2) 0.0036(2) 0.0016(2) Obo O 0.0189(4) 0.0141(3) 0.0171(3) -0.0002(3) 0.0101(3) 0.0007(3) Obm O 0.0175(4) 0.0204(4) 0.0246(4) 0.0005(3) 0.0129(3) -0.0024(3) Oco O 0.0156(3) 0.0190(4) 0.0130(3) -0.0038(3) 0.0056(3) 0.0009(3) Ocm O 0.0152(3) 0.0203(4) 0.0117(3) 0.0051(3) 0.0018(3) -0.0020(2) Odo O 0.0145(3) 0.0153(3) 0.0097(3) -0.0007(3) 0.0019(2) 0.0011(2) Odm O 0.0143(3) 0.0166(3) 0.0134(3) 0.0006(3) 0.0009(3) -0.0022(2) 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 T1osi 0.4058 T1msi 0.7717 T2osi 0.7517 T2msi 0.7509 T1oal 0.5942 T1mal 0.2283 T2oal 0.2483 T2mal 0.2491 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id 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 T1osio1 0.0407 -0.0026 T1msio1 -0.0264 0.0299 T2osio1 0.0196 -0.0037 T2msio1 0.0402 0.0079 T1oalo1 -0.0407 0.0026 T1malo1 0.0264 -0.0299 T2oalo1 -0.0196 0.0037 T2malo1 -0.0402 -0.0079 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 M2nax1 M2na x 1 M2nay1 M2na y 1 M2naz1 M2na 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 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.0008(2) 0.0003(2) M1nay1 0.00146(12) -0.00419(11) M1naz1 -0.00076(12) 0.00118(12) M1cax1 -0.0008(2) 0.0003(2) M1cay1 0.00146(12) -0.00419(11) M1caz1 -0.00076(12) 0.00118(12) M2nax1 -0.0010(2) 0.0005(2) M2nay1 -0.00002(10) -0.00059(11) M2naz1 -0.00010(12) 0.00040(13) M2cax1 -0.0010(2) 0.0005(2) M2cay1 -0.00002(10) -0.00059(11) M2caz1 -0.00010(12) 0.00040(13) T1osix1 -0.00043(7) -0.00111(7) T1osiy1 0.00023(3) 0.00167(3) T1osiz1 0.00026(4) 0.00021(4) T1msix1 -0.00027(7) 0.00122(7) T1msiy1 -0.00001(3) 0.00157(3) T1msiz1 0.00027(4) -0.00019(4) T2osix1 -0.00065(7) 0.00046(7) T2osiy1 -0.00031(3) 0.00099(3) T2osiz1 0.00004(4) -0.00030(4) T2msix1 -0.00014(7) 0.00077(7) T2msiy1 0.00024(3) -0.00124(3) T2msiz1 0.00013(4) -0.00007(4) T1oalx1 -0.00043(7) -0.00111(7) T1oaly1 0.00023(3) 0.00167(3) T1oalz1 0.00026(4) 0.00021(4) T1malx1 -0.00027(7) 0.00122(7) T1maly1 -0.00001(3) 0.00157(3) T1malz1 0.00027(4) -0.00019(4) T2oalx1 -0.00065(7) 0.00046(7) T2oaly1 -0.00031(3) 0.00099(3) T2oalz1 0.00004(4) -0.00030(4) T2malx1 -0.00014(7) 0.00077(7) T2maly1 0.00024(3) -0.00124(3) T2malz1 0.00013(4) -0.00007(4) Oa1x1 -0.00088(18) -0.00006(18) Oa1y1 -0.00020(8) 0.00225(8) Oa1z1 0.00007(9) 0.00025(9) Oa2x1 -0.00066(17) -0.00070(16) Oa2y1 0.00004(7) 0.00138(7) Oa2z1 0.00004(9) -0.00001(9) Obox1 -0.00086(17) 0.00062(17) Oboy1 -0.00024(8) -0.00100(8) Oboz1 0.00006(10) -0.00001(10) Obmx1 -0.00012(18) 0.00151(18) Obmy1 -0.00008(8) -0.00019(8) Obmz1 0.00076(10) 0.00055(10) Ocox1 0.00062(18) -0.00152(17) Ocoy1 0.00068(8) 0.00152(8) Ocoz1 0.00025(10) 0.00038(10) Ocmx1 -0.00036(18) 0.00189(17) Ocmy1 -0.00042(8) 0.00199(8) Ocmz1 0.00004(10) -0.00082(9) Odox1 -0.00075(17) 0.00076(17) Odoy1 0.00010(8) -0.00149(7) Odoz1 -0.00014(9) 0.00016(9) Odmx1 0.00079(17) 0.00020(17) Odmy1 0.00003(8) 0.00139(8) Odmz1 0.00032(9) -0.00013(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 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M2naU111 M2na U11 1 M2naU221 M2na U22 1 M2naU331 M2na U33 1 M2naU121 M2na U12 1 M2naU131 M2na U13 1 M2naU231 M2na 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 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 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 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo 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 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco 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 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo 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 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 0.0005(7) -0.0042(7) M1naU221 0.0012(10) -0.0155(10) M1naU331 -0.0005(9) -0.0032(9) M1naU121 0.0008(7) -0.0005(7) M1naU131 -0.0005(7) -0.0007(7) M1naU231 0.0012(6) 0.0017(7) M1caU111 0.0005(7) -0.0042(7) M1caU221 0.0012(10) -0.0155(10) M1caU331 -0.0005(9) -0.0032(9) M1caU121 0.0008(7) -0.0005(7) M1caU131 -0.0005(7) -0.0007(7) M1caU231 0.0012(6) 0.0017(7) M2naU111 -0.0022(7) 0.0058(7) M2naU221 -0.0020(8) 0.0071(8) M2naU331 -0.0033(8) 0.0078(8) M2naU121 -0.0001(6) 0.0005(6) M2naU131 -0.0010(6) 0.0022(6) M2naU231 0.0005(5) 0.0001(6) M2caU111 -0.0022(7) 0.0058(7) M2caU221 -0.0020(8) 0.0071(8) M2caU331 -0.0033(8) 0.0078(8) M2caU121 -0.0001(6) 0.0005(6) M2caU131 -0.0010(6) 0.0022(6) M2caU231 0.0005(5) 0.0001(6) T1osiU111 -0.0002(3) 0.0002(3) T1osiU221 0.0002(2) -0.0002(2) T1osiU331 0.0001(2) 0.0002(3) T1osiU121 -0.00023(19) 0.00027(19) T1osiU131 0.0002(2) 0.0003(2) T1osiU231 -0.00023(18) -0.00029(18) T1msiU111 0.0002(3) 0.0001(3) T1msiU221 0.0001(2) 0.0003(2) T1msiU331 0.0000(2) 0.0003(2) T1msiU121 0.00006(19) 0.00039(19) T1msiU131 0.0000(2) 0.0003(2) T1msiU231 0.00010(18) 0.00023(18) T2osiU111 0.0001(3) -0.0002(3) T2osiU221 0.0002(2) 0.0001(2) T2osiU331 0.0003(2) -0.0002(2) T2osiU121 0.00000(18) -0.00040(18) T2osiU131 0.0001(2) -0.0002(2) T2osiU231 -0.00007(17) -0.00027(17) T2msiU111 0.0002(3) 0.0002(3) T2msiU221 -0.0003(2) -0.0003(2) T2msiU331 0.0004(2) 0.0001(2) T2msiU121 0.00011(18) 0.00036(18) T2msiU131 0.0001(2) 0.0002(2) T2msiU231 -0.00001(17) 0.00028(17) T1oalU111 -0.0002(3) 0.0002(3) T1oalU221 0.0002(2) -0.0002(2) T1oalU331 0.0001(2) 0.0002(3) T1oalU121 -0.00023(19) 0.00027(19) T1oalU131 0.0002(2) 0.0003(2) T1oalU231 -0.00023(18) -0.00029(18) T1malU111 0.0002(3) 0.0001(3) T1malU221 0.0001(2) 0.0003(2) T1malU331 0.0000(2) 0.0003(2) T1malU121 0.00006(19) 0.00039(19) T1malU131 0.0000(2) 0.0003(2) T1malU231 0.00010(18) 0.00023(18) T2oalU111 0.0001(3) -0.0002(3) T2oalU221 0.0002(2) 0.0001(2) T2oalU331 0.0003(2) -0.0002(2) T2oalU121 0.00000(18) -0.00040(18) T2oalU131 0.0001(2) -0.0002(2) T2oalU231 -0.00007(17) -0.00027(17) T2malU111 0.0002(3) 0.0002(3) T2malU221 -0.0003(2) -0.0003(2) T2malU331 0.0004(2) 0.0001(2) T2malU121 0.00011(18) 0.00036(18) T2malU131 0.0001(2) 0.0002(2) T2malU231 -0.00001(17) 0.00028(17) Oa1U111 -0.0003(8) 0.0011(8) Oa1U221 -0.0002(6) 0.0016(6) Oa1U331 -0.0002(7) -0.0003(7) Oa1U121 -0.0004(5) 0.0005(5) Oa1U131 0.0002(7) 0.0000(7) Oa1U231 -0.0006(5) 0.0001(5) Oa2U111 0.0000(7) -0.0009(7) Oa2U221 -0.0005(5) 0.0003(5) Oa2U331 0.0001(6) 0.0001(6) Oa2U121 -0.0006(5) 0.0007(5) Oa2U131 -0.0002(6) 0.0002(6) Oa2U231 -0.0006(4) 0.0006(4) OboU111 0.0010(8) 0.0000(8) OboU221 -0.0005(5) 0.0002(5) OboU331 0.0005(7) 0.0000(7) OboU121 0.0006(5) 0.0000(5) OboU131 0.0004(6) 0.0002(6) OboU231 0.0007(5) -0.0002(5) ObmU111 0.0006(8) 0.0005(8) ObmU221 -0.0010(6) 0.0013(6) ObmU331 0.0002(8) 0.0010(8) ObmU121 -0.0006(5) -0.0007(5) ObmU131 0.0004(7) 0.0018(7) ObmU231 0.0003(5) 0.0008(5) OcoU111 0.0003(7) 0.0002(8) OcoU221 0.0005(6) -0.0011(6) OcoU331 0.0004(7) -0.0006(7) OcoU121 0.0001(5) -0.0003(5) OcoU131 0.0005(6) 0.0002(6) OcoU231 -0.0001(5) -0.0005(5) OcmU111 0.0002(7) -0.0005(8) OcmU221 0.0006(6) 0.0007(6) OcmU331 0.0003(7) 0.0002(7) OcmU121 0.0000(5) 0.0004(5) OcmU131 0.0003(6) -0.0004(6) OcmU231 -0.0006(5) 0.0003(5) OdoU111 -0.0005(7) 0.0011(7) OdoU221 0.0000(5) -0.0002(5) OdoU331 0.0001(6) 0.0005(7) OdoU121 0.0002(5) -0.0009(5) OdoU131 0.0000(6) 0.0009(6) OdoU231 -0.0002(5) -0.0004(5) OdmU111 0.0005(8) -0.0001(7) OdmU221 -0.0003(6) 0.0004(5) OdmU331 0.0004(7) 0.0002(7) OdmU121 -0.0008(5) -0.0001(5) OdmU131 0.0009(6) -0.0013(6) OdmU231 -0.0004(5) -0.0010(5) #=============================================================== data_V_91315c _database_code_depnum_ccdc_archive 'CCDC 1565006' #================================================================= # 5. CHEMICAL DATA _chemical_name_mineral andesine _chemical_formula_analytical 'An35 Ab64 Or1' _chemical_formula_sum 'Ca0.35 Na0.65 Si2.65 Al1.35 O8' _chemical_formula_weight 267.82 _chemical_compound_source 'North Mine, Broken Hill, New South Wales' #======================================================================= # 6. CRYSTAL DATA _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 8.14640(10) _cell_length_b 12.84600(10) _cell_length_c 14.2216(2) _cell_angle_alpha 93.7084(7) _cell_angle_beta 116.3720(10) _cell_angle_gamma 89.8709(13) _cell_volume 1330.01(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.1019(15) 0.0134(15) -0.3075(14) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.6750 _exptl_crystal_F_000 1062 _exptl_absorpt_coefficient_mu 1.153 _exptl_crystal_colour colorless #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 19588 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 30.54 _diffrn_reflns_theta_full 30.54 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.1003 _diffrn_reflns_av_unetI/netI 0.011 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _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 #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 6082 _reflns_number_gt 2372 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0309 _refine_ls_wR_factor_gt 0.1056 _refine_ls_R_factor_all 0.0580 _refine_ls_wR_factor_ref 0.1136 _refine_ls_goodness_of_fit_ref 1.42 _refine_ls_goodness_of_fit_gt 2.23 _refine_ls_number_reflns 6082 _refine_ls_number_parameters 381 _refine_ls_number_restraints 0 _refine_ls_number_constraints 176 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)' _refine_ls_shift/su_max 0.0200 _refine_ls_shift/su_mean 0.0035 _refine_ls_extinction_method 'none' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all _reflns_class_R_factor_gt a 'a-reflections' 0.030 0.029 e 'e-reflections' 0.354 0.108 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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.26611(11) -0.01597(18) 0.08146(13) Uani 0.0346(6) 8 0.18(4) d . . . M1ca Ca 0.26611(11) -0.01597(18) 0.08146(13) Uani 0.0346(6) 8 0.28(2) d . . . M2na Na 0.27238(11) 0.02957(10) 0.04944(9) Uani 0.0096(6) 8 0.47(4) d . . . M2ca Ca 0.27238(11) 0.02957(10) 0.04944(9) Uani 0.0096(6) 8 0.067(4) d . . . T1osi Si 0.49285(4) 0.33589(2) -0.10665(2) Uani 0.00821(10) 8 0.4437 d . . . T1msi Si 0.50326(4) 0.31681(2) 0.11579(2) Uani 0.00834(10) 8 0.7329 d . . . T2osi Si 0.68637(4) 0.10859(2) 0.15815(2) Uani 0.00794(10) 8 0.7483 d . . . T2msi Si 0.18100(4) 0.37899(2) 0.17841(2) Uani 0.00764(10) 8 0.725 d . . . T1oal Al 0.49285(4) 0.33589(2) -0.10665(2) Uani 0.00821(10) 8 0.5563 d . . . T1mal Al 0.50326(4) 0.31681(2) 0.11579(2) Uani 0.00834(10) 8 0.2671 d . . . T2oal Al 0.68637(4) 0.10859(2) 0.15815(2) Uani 0.00794(10) 8 0.2517 d . . . T2mal Al 0.18100(4) 0.37899(2) 0.17841(2) Uani 0.00764(10) 8 0.275 d . . . Oa1 O 0.49607(11) 0.36956(7) 0.01099(6) Uani 0.0172(3) 8 1 d . . . Oa2 O 0.58292(10) -0.00779(6) 0.13891(5) Uani 0.0113(2) 8 1 d . . . Obo O 0.81356(11) 0.10483(6) 0.09482(6) Uani 0.0149(3) 8 1 d . . . Obm O 0.31618(11) 0.35115(7) 0.12313(7) Uani 0.0193(3) 8 1 d . . . Oco O 0.48661(11) 0.20808(7) -0.13973(6) Uani 0.0147(3) 8 1 d . . . Ocm O 0.51552(11) 0.18824(7) 0.10751(6) Uani 0.0167(3) 8 1 d . . . Odo O 0.30053(10) 0.39184(6) 0.30767(6) Uani 0.0132(2) 8 1 d . . . Odm O 0.68958(11) 0.36655(6) 0.21618(6) Uani 0.0163(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 0.0131(7) 0.0581(12) 0.0292(8) -0.0080(4) 0.0096(4) -0.0220(7) M1ca Ca 0.0131(7) 0.0581(12) 0.0292(8) -0.0080(4) 0.0096(4) -0.0220(7) M2na Na 0.0014(9) 0.0148(9) 0.0085(9) 0.0026(3) -0.0005(5) -0.0056(4) M2ca Ca 0.0014(9) 0.0148(9) 0.0085(9) 0.0026(3) -0.0005(5) -0.0056(4) T1osi Si 0.00680(14) 0.01048(15) 0.00720(14) -0.00201(10) 0.00294(10) 0.00091(10) T1msi Si 0.00671(13) 0.01138(15) 0.00665(13) 0.00259(10) 0.00273(10) 0.00071(10) T2osi Si 0.00621(13) 0.00795(14) 0.00895(14) 0.00014(10) 0.00277(10) 0.00037(10) T2msi Si 0.00584(13) 0.00851(14) 0.00833(14) -0.00008(9) 0.00286(10) 0.00116(10) T1oal Al 0.00680(14) 0.01048(15) 0.00720(14) -0.00201(10) 0.00294(10) 0.00091(10) T1mal Al 0.00671(13) 0.01138(15) 0.00665(13) 0.00259(10) 0.00273(10) 0.00071(10) T2oal Al 0.00621(13) 0.00795(14) 0.00895(14) 0.00014(10) 0.00277(10) 0.00037(10) T2mal Al 0.00584(13) 0.00851(14) 0.00833(14) -0.00008(9) 0.00286(10) 0.00116(10) Oa1 O 0.0224(4) 0.0209(4) 0.0117(4) 0.0023(3) 0.0104(3) 0.0038(3) Oa2 O 0.0099(3) 0.0121(4) 0.0106(3) -0.0008(3) 0.0034(3) 0.0017(3) Obo O 0.0153(3) 0.0131(4) 0.0183(4) -0.0007(3) 0.0094(3) 0.0001(3) Obm O 0.0146(4) 0.0203(4) 0.0263(4) 0.0002(3) 0.0124(3) -0.0021(3) Oco O 0.0125(3) 0.0175(4) 0.0129(3) -0.0027(3) 0.0047(3) 0.0009(3) Ocm O 0.0126(3) 0.0200(4) 0.0130(4) 0.0053(3) 0.0019(3) -0.0018(3) Odo O 0.0118(3) 0.0139(4) 0.0102(3) -0.0007(3) 0.0016(3) 0.0013(3) Odm O 0.0125(3) 0.0167(4) 0.0141(4) 0.0003(3) 0.0012(3) -0.0024(3) 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 T1osi 0.4437 T1msi 0.7329 T2osi 0.7483 T2msi 0.725 T1oal 0.5563 T1mal 0.2671 T2oal 0.2517 T2mal 0.275 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id 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 T1osio1 0.0356 -0.0047 T1msio1 -0.0308 0.033 T2osio1 0.0263 -0.0033 T2msio1 0.0405 0.0059 T1oalo1 -0.0356 0.0047 T1malo1 0.0308 -0.033 T2oalo1 -0.0263 0.0033 T2malo1 -0.0405 -0.0059 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 M2nax1 M2na x 1 M2nay1 M2na y 1 M2naz1 M2na 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 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.0007(2) 0.0003(2) M1nay1 0.00154(15) -0.00438(14) M1naz1 -0.00082(16) 0.00126(16) M1cax1 -0.0007(2) 0.0003(2) M1cay1 0.00154(15) -0.00438(14) M1caz1 -0.00082(16) 0.00126(16) M2nax1 -0.0009(2) 0.0007(2) M2nay1 -0.00002(12) -0.00038(12) M2naz1 -0.00007(14) 0.00016(15) M2cax1 -0.0009(2) 0.0007(2) M2cay1 -0.00002(12) -0.00038(12) M2caz1 -0.00007(14) 0.00016(15) T1osix1 -0.00036(8) -0.00108(8) T1osiy1 0.00022(4) 0.00173(4) T1osiz1 0.00038(5) 0.00017(5) T1msix1 -0.00023(8) 0.00131(8) T1msiy1 0.00003(4) 0.00168(4) T1msiz1 0.00035(5) -0.00026(5) T2osix1 -0.00077(8) 0.00039(8) T2osiy1 -0.00036(4) 0.00105(4) T2osiz1 0.00002(5) -0.00036(5) T2msix1 -0.00011(8) 0.00087(8) T2msiy1 0.00029(4) -0.00129(4) T2msiz1 0.00015(5) -0.00001(5) T1oalx1 -0.00036(8) -0.00108(8) T1oaly1 0.00022(4) 0.00173(4) T1oalz1 0.00038(5) 0.00017(5) T1malx1 -0.00023(8) 0.00131(8) T1maly1 0.00003(4) 0.00168(4) T1malz1 0.00035(5) -0.00026(5) T2oalx1 -0.00077(8) 0.00039(8) T2oaly1 -0.00036(4) 0.00105(4) T2oalz1 0.00002(5) -0.00036(5) T2malx1 -0.00011(8) 0.00087(8) T2maly1 0.00029(4) -0.00129(4) T2malz1 0.00015(5) -0.00001(5) Oa1x1 -0.0006(2) -0.0002(2) Oa1y1 -0.00009(10) 0.00243(10) Oa1z1 0.00019(13) 0.00024(13) Oa2x1 -0.00075(19) -0.00071(19) Oa2y1 0.00005(9) 0.00146(9) Oa2z1 -0.00002(12) 0.00002(12) Obox1 -0.0009(2) 0.0005(2) Oboy1 -0.00016(10) -0.00113(10) Oboz1 0.00029(13) -0.00015(13) Obmx1 -0.0004(2) 0.0020(2) Obmy1 -0.00008(10) -0.00023(10) Obmz1 0.00082(14) 0.00068(13) Ocox1 0.0004(2) -0.0016(2) Ocoy1 0.00073(10) 0.00159(10) Ocoz1 0.00033(13) 0.00030(13) Ocmx1 -0.0001(2) 0.0022(2) Ocmy1 -0.00045(10) 0.00214(10) Ocmz1 0.00023(13) -0.00097(13) Odox1 -0.00071(19) 0.0008(2) Odoy1 0.00017(10) -0.00159(9) Odoz1 -0.00020(12) 0.00012(12) Odmx1 0.0010(2) 0.0003(2) Odmy1 0.00014(10) 0.00138(10) Odmz1 0.00038(12) -0.00019(13) 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 M2naU111 M2na U11 1 M2naU221 M2na U22 1 M2naU331 M2na U33 1 M2naU121 M2na U12 1 M2naU131 M2na U13 1 M2naU231 M2na 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 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 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 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo 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 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco 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 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo 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 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 0.0004(8) -0.0039(8) M1naU221 0.0016(12) -0.0146(13) M1naU331 -0.0002(12) -0.0045(13) M1naU121 0.0008(9) -0.0015(9) M1naU131 -0.0003(8) -0.0005(8) M1naU231 0.0002(9) 0.0011(9) M1caU111 0.0004(8) -0.0039(8) M1caU221 0.0016(12) -0.0146(13) M1caU331 -0.0002(12) -0.0045(13) M1caU121 0.0008(9) -0.0015(9) M1caU131 -0.0003(8) -0.0005(8) M1caU231 0.0002(9) 0.0011(9) M2naU111 -0.0022(7) 0.0060(7) M2naU221 -0.0017(8) 0.0071(8) M2naU331 -0.0028(10) 0.0089(10) M2naU121 0.0005(6) -0.0004(6) M2naU131 -0.0013(7) 0.0028(6) M2naU231 0.0008(6) 0.0006(7) M2caU111 -0.0022(7) 0.0060(7) M2caU221 -0.0017(8) 0.0071(8) M2caU331 -0.0028(10) 0.0089(10) M2caU121 0.0005(6) -0.0004(6) M2caU131 -0.0013(7) 0.0028(6) M2caU231 0.0008(6) 0.0006(7) T1osiU111 -0.0004(3) 0.0000(3) T1osiU221 -0.0003(3) -0.0005(3) T1osiU331 -0.0003(3) -0.0002(3) T1osiU121 -0.0001(2) 0.0001(2) T1osiU131 0.0000(3) 0.0001(3) T1osiU231 -0.0003(2) -0.0001(2) T1msiU111 0.0000(3) 0.0000(3) T1msiU221 0.0003(3) 0.0005(3) T1msiU331 0.0002(3) 0.0000(3) T1msiU121 0.0000(2) 0.0002(2) T1msiU131 0.0000(3) 0.0003(3) T1msiU231 0.0000(2) -0.0001(2) T2osiU111 0.0000(3) 0.0002(3) T2osiU221 0.0001(3) -0.0001(2) T2osiU331 0.0000(3) -0.0002(3) T2osiU121 -0.0001(2) -0.0002(2) T2osiU131 -0.0001(3) 0.0000(3) T2osiU231 -0.0002(2) 0.0000(2) T2msiU111 0.0000(3) 0.0000(3) T2msiU221 -0.0004(3) -0.0003(3) T2msiU331 0.0000(3) 0.0002(3) T2msiU121 0.0003(2) 0.0005(2) T2msiU131 -0.0001(3) 0.0000(3) T2msiU231 0.0001(2) 0.0006(2) T1oalU111 -0.0004(3) 0.0000(3) T1oalU221 -0.0003(3) -0.0005(3) T1oalU331 -0.0003(3) -0.0002(3) T1oalU121 -0.0001(2) 0.0001(2) T1oalU131 0.0000(3) 0.0001(3) T1oalU231 -0.0003(2) -0.0001(2) T1malU111 0.0000(3) 0.0000(3) T1malU221 0.0003(3) 0.0005(3) T1malU331 0.0002(3) 0.0000(3) T1malU121 0.0000(2) 0.0002(2) T1malU131 0.0000(3) 0.0003(3) T1malU231 0.0000(2) -0.0001(2) T2oalU111 0.0000(3) 0.0002(3) T2oalU221 0.0001(3) -0.0001(2) T2oalU331 0.0000(3) -0.0002(3) T2oalU121 -0.0001(2) -0.0002(2) T2oalU131 -0.0001(3) 0.0000(3) T2oalU231 -0.0002(2) 0.0000(2) T2malU111 0.0000(3) 0.0000(3) T2malU221 -0.0004(3) -0.0003(3) T2malU331 0.0000(3) 0.0002(3) T2malU121 0.0003(2) 0.0005(2) T2malU131 -0.0001(3) 0.0000(3) T2malU231 0.0001(2) 0.0006(2) Oa1U111 -0.0009(9) 0.0023(9) Oa1U221 0.0002(7) 0.0019(7) Oa1U331 -0.0002(9) -0.0009(9) Oa1U121 -0.0009(6) -0.0001(6) Oa1U131 -0.0002(8) 0.0001(8) Oa1U231 -0.0006(7) -0.0002(7) Oa2U111 0.0002(7) 0.0002(8) Oa2U221 -0.0004(6) -0.0006(7) Oa2U331 0.0000(9) 0.0009(9) Oa2U121 -0.0007(5) 0.0009(5) Oa2U131 0.0001(7) 0.0005(7) Oa2U231 -0.0012(6) 0.0004(6) OboU111 0.0005(8) 0.0006(8) OboU221 -0.0003(7) 0.0002(7) OboU331 0.0000(10) -0.0007(10) OboU121 0.0008(6) 0.0003(6) OboU131 0.0003(8) -0.0002(8) OboU231 0.0012(6) 0.0001(6) ObmU111 0.0007(8) 0.0000(8) ObmU221 -0.0006(8) 0.0011(7) ObmU331 0.0000(11) 0.0010(11) ObmU121 -0.0002(6) -0.0004(6) ObmU131 0.0008(8) 0.0012(8) ObmU231 0.0003(7) 0.0003(7) OcoU111 0.0003(8) 0.0004(9) OcoU221 0.0001(7) -0.0010(7) OcoU331 -0.0002(9) -0.0015(9) OcoU121 0.0005(6) -0.0004(6) OcoU131 0.0000(7) -0.0003(8) OcoU231 0.0000(6) -0.0006(7) OcmU111 -0.0002(8) 0.0000(8) OcmU221 0.0005(8) 0.0007(7) OcmU331 0.0009(9) -0.0001(9) OcmU121 0.0001(6) 0.0003(6) OcmU131 0.0002(7) -0.0003(7) OcmU231 -0.0002(7) 0.0001(7) OdoU111 -0.0006(8) 0.0012(8) OdoU221 -0.0003(6) -0.0009(7) OdoU331 0.0002(9) 0.0004(9) OdoU121 0.0001(6) -0.0004(6) OdoU131 0.0000(7) 0.0006(7) OdoU231 -0.0001(6) -0.0003(6) OdmU111 -0.0003(8) 0.0007(8) OdmU221 -0.0003(7) 0.0005(7) OdmU331 0.0003(9) -0.0006(9) OdmU121 -0.0002(6) 0.0006(6) OdmU131 -0.0001(7) -0.0012(7) OdmU231 0.0001(7) -0.0011(6) #======================================================================= data_VI_91315c-2 _database_code_depnum_ccdc_archive 'CCDC 1565007' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral andesine _chemical_formula_analytical 'An35 Ab64 Or1' _chemical_formula_sum 'Ca0.35 Na0.65 Si2.65 Al1.35 O8' _chemical_formula_weight 267.82 _chemical_compound_source 'North Mine, Broken Hill, New South Wales' #======================================================================= # 6. CRYSTAL DATA _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 8.1498(3) _cell_length_b 12.8446(2) _cell_length_c 14.2276(4) _cell_angle_alpha 93.7635(11) _cell_angle_beta 116.3988(14) _cell_angle_gamma 89.591(3) _cell_volume 1330.77(7) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.114720 0.014940 -0.330560 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.6750 _exptl_crystal_F_000 1062 _exptl_absorpt_coefficient_mu 1.153 _exptl_crystal_colour colorless #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 19634 _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 0.0664 _diffrn_reflns_av_unetI/netI 0.0145 _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 #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 6080 _reflns_number_gt 2263 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0261 _refine_ls_wR_factor_gt 0.0917 _refine_ls_R_factor_all 0.0560 _refine_ls_wR_factor_ref 0.0993 _refine_ls_goodness_of_fit_ref 1.18 _refine_ls_goodness_of_fit_gt 1.89 _refine_ls_number_reflns 6080 _refine_ls_number_parameters 381 _refine_ls_number_restraints 0 _refine_ls_number_constraints 176 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)' _refine_ls_shift/su_max 0.0263 _refine_ls_shift/su_mean 0.0023 _refine_ls_extinction_method 'none' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all _reflns_class_R_factor_gt a 'a-reflections' 0.026 0.024 e 'e-reflections' 0.345 0.099 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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.26637(10) -0.01740(15) 0.08162(10) Uani 0.0308(6) 8 0.33(4) d . . . M1ca Ca 0.26637(10) -0.01740(15) 0.08162(10) Uani 0.0308(6) 8 0.20(2) d . . . M2na Na 0.27241(11) 0.02887(10) 0.05005(8) Uani 0.0139(6) 8 0.32(4) d . . . M2ca Ca 0.27241(11) 0.02887(10) 0.05005(8) Uani 0.0139(6) 8 0.146(4) d . . . T1osi Si 0.49273(4) 0.33538(2) -0.10627(2) Uani 0.00837(10) 8 0.3859 d . . . T1msi Si 0.50311(4) 0.31739(2) 0.116139(19) Uani 0.00844(10) 8 0.7734 d . . . T2osi Si 0.68674(4) 0.10891(2) 0.15794(2) Uani 0.00790(10) 8 0.7494 d . . . T2msi Si 0.18078(4) 0.37937(2) 0.178578(19) Uani 0.00772(10) 8 0.7413 d . . . T1oal Al 0.49273(4) 0.33538(2) -0.10627(2) Uani 0.00837(10) 8 0.6141 d . . . T1mal Al 0.50311(4) 0.31739(2) 0.116139(19) Uani 0.00844(10) 8 0.2266 d . . . T2oal Al 0.68674(4) 0.10891(2) 0.15794(2) Uani 0.00790(10) 8 0.2506 d . . . T2mal Al 0.18078(4) 0.37937(2) 0.178578(19) Uani 0.00772(10) 8 0.2587 d . . . Oa1 O 0.49587(11) 0.36985(6) 0.01173(5) Uani 0.0171(3) 8 1 d . . . Oa2 O 0.58322(10) -0.00702(5) 0.13901(5) Uani 0.0113(2) 8 1 d . . . Obo O 0.81274(10) 0.10537(6) 0.09440(6) Uani 0.0148(3) 8 1 d . . . Obm O 0.31648(11) 0.35131(6) 0.12408(7) Uani 0.0193(3) 8 1 d . . . Oco O 0.48672(10) 0.20691(6) -0.13906(6) Uani 0.0149(3) 8 1 d . . . Ocm O 0.51614(11) 0.18936(7) 0.10807(6) Uani 0.0163(3) 8 1 d . . . Odo O 0.29965(10) 0.39166(6) 0.30772(5) Uani 0.0133(2) 8 1 d . . . Odm O 0.68845(11) 0.36683(6) 0.21607(6) Uani 0.0159(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 0.0120(8) 0.0537(11) 0.0233(8) -0.0081(4) 0.0080(4) -0.0212(6) M1ca Ca 0.0120(8) 0.0537(11) 0.0233(8) -0.0081(4) 0.0080(4) -0.0212(6) M2na Na 0.0070(9) 0.0202(9) 0.0106(9) 0.0029(3) 0.0014(5) -0.0054(4) M2ca Ca 0.0070(9) 0.0202(9) 0.0106(9) 0.0029(3) 0.0014(5) -0.0054(4) T1osi Si 0.00887(14) 0.01100(14) 0.00524(12) -0.00258(10) 0.00301(10) 0.00117(10) T1msi Si 0.00859(13) 0.01193(14) 0.00485(12) 0.00212(10) 0.00302(10) 0.00101(9) T2osi Si 0.00813(13) 0.00805(13) 0.00693(12) -0.00048(9) 0.00282(10) 0.00044(9) T2msi Si 0.00785(13) 0.00890(13) 0.00621(12) -0.00069(10) 0.00284(10) 0.00127(9) T1oal Al 0.00887(14) 0.01100(14) 0.00524(12) -0.00258(10) 0.00301(10) 0.00117(10) T1mal Al 0.00859(13) 0.01193(14) 0.00485(12) 0.00212(10) 0.00302(10) 0.00101(9) T2oal Al 0.00813(13) 0.00805(13) 0.00693(12) -0.00048(9) 0.00282(10) 0.00044(9) T2mal Al 0.00785(13) 0.00890(13) 0.00621(12) -0.00069(10) 0.00284(10) 0.00127(9) Oa1 O 0.0231(4) 0.0213(4) 0.0100(3) 0.0012(3) 0.0097(3) 0.0038(3) Oa2 O 0.0124(3) 0.0121(3) 0.0087(3) -0.0015(3) 0.0040(3) 0.0018(2) Obo O 0.0167(4) 0.0134(3) 0.0162(3) -0.0016(3) 0.0091(3) 0.0006(3) Obm O 0.0164(4) 0.0203(4) 0.0247(4) 0.0005(3) 0.0125(3) -0.0012(3) Oco O 0.0144(4) 0.0181(4) 0.0114(3) -0.0033(3) 0.0050(3) 0.0013(3) Ocm O 0.0136(4) 0.0207(4) 0.0102(3) 0.0047(3) 0.0019(3) -0.0019(3) Odo O 0.0134(3) 0.0145(3) 0.0083(3) -0.0014(3) 0.0015(3) 0.0014(3) Odm O 0.0137(4) 0.0164(4) 0.0117(3) -0.0003(3) 0.0005(3) -0.0016(3) 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 T1osi 0.3859 T1msi 0.7734 T2osi 0.7494 T2msi 0.7413 T1oal 0.6141 T1mal 0.2266 T2oal 0.2506 T2mal 0.2587 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id 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 T1osio1 0.0516 0.0028 T1msio1 -0.0414 0.0425 T2osio1 0.0364 -0.0092 T2msio1 0.0535 0.0096 T1oalo1 -0.0516 -0.0028 T1malo1 0.0414 -0.0425 T2oalo1 -0.0364 0.0092 T2malo1 -0.0535 -0.0096 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 M2nax1 M2na x 1 M2nay1 M2na y 1 M2naz1 M2na 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 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.0007(2) 0.0001(2) M1nay1 0.00163(15) -0.00488(14) M1naz1 -0.00088(14) 0.00146(14) M1cax1 -0.0007(2) 0.0001(2) M1cay1 0.00163(15) -0.00488(14) M1caz1 -0.00088(14) 0.00146(14) M2nax1 -0.0009(3) 0.0003(3) M2nay1 0.00002(13) -0.00105(13) M2naz1 -0.00014(14) 0.00036(14) M2cax1 -0.0009(3) 0.0003(3) M2cay1 0.00002(13) -0.00105(13) M2caz1 -0.00014(14) 0.00036(14) T1osix1 -0.00042(9) -0.00124(9) T1osiy1 0.00022(5) 0.00198(5) T1osiz1 0.00035(5) 0.00025(5) T1msix1 -0.00031(9) 0.00141(9) T1msiy1 0.00004(5) 0.00184(4) T1msiz1 0.00039(5) -0.00025(5) T2osix1 -0.00074(9) 0.00026(9) T2osiy1 -0.00039(4) 0.00118(4) T2osiz1 0.00003(5) -0.00042(5) T2msix1 -0.00020(9) 0.00084(9) T2msiy1 0.00031(4) -0.00151(4) T2msiz1 0.00014(5) -0.00008(5) T1oalx1 -0.00042(9) -0.00124(9) T1oaly1 0.00022(5) 0.00198(5) T1oalz1 0.00035(5) 0.00025(5) T1malx1 -0.00031(9) 0.00141(9) T1maly1 0.00004(5) 0.00184(4) T1malz1 0.00039(5) -0.00025(5) T2oalx1 -0.00074(9) 0.00026(9) T2oaly1 -0.00039(4) 0.00118(4) T2oalz1 0.00003(5) -0.00042(5) T2malx1 -0.00020(9) 0.00084(9) T2maly1 0.00031(4) -0.00151(4) T2malz1 0.00014(5) -0.00008(5) Oa1x1 -0.0009(2) -0.0004(2) Oa1y1 -0.00008(11) 0.00268(11) Oa1z1 0.00004(12) 0.00022(12) Oa2x1 -0.0008(2) -0.0010(2) Oa2y1 0.00014(10) 0.00165(10) Oa2z1 0.00011(12) -0.00014(12) Obox1 -0.0011(2) 0.0007(2) Oboy1 -0.00022(10) -0.00111(10) Oboz1 0.00024(12) -0.00019(12) Obmx1 -0.0002(2) 0.0021(2) Obmy1 -0.00008(11) -0.00031(11) Obmz1 0.00105(13) 0.00068(13) Ocox1 0.0006(2) -0.0019(2) Ocoy1 0.00080(11) 0.00188(11) Ocoz1 0.00038(12) 0.00030(12) Ocmx1 0.0001(2) 0.0024(2) Ocmy1 -0.00043(11) 0.00248(11) Ocmz1 0.00019(13) -0.00093(12) Odox1 -0.0007(2) 0.0006(2) Odoy1 0.00007(10) -0.00186(10) Odoz1 -0.00028(12) 0.00002(12) Odmx1 0.0009(2) 0.0002(2) Odmy1 0.00023(10) 0.00158(11) Odmz1 0.00047(12) -0.00010(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 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M2naU111 M2na U11 1 M2naU221 M2na U22 1 M2naU331 M2na U33 1 M2naU121 M2na U12 1 M2naU131 M2na U13 1 M2naU231 M2na 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 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 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 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo 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 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco 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 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo 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 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 0.0002(9) -0.0048(9) M1naU221 0.0020(12) -0.0163(12) M1naU331 -0.0001(11) -0.0056(11) M1naU121 0.0006(9) -0.0027(9) M1naU131 -0.0005(8) -0.0012(8) M1naU231 0.0003(8) 0.0021(8) M1caU111 0.0002(9) -0.0048(9) M1caU221 0.0020(12) -0.0163(12) M1caU331 -0.0001(11) -0.0056(11) M1caU121 0.0006(9) -0.0027(9) M1caU131 -0.0005(8) -0.0012(8) M1caU231 0.0003(8) 0.0021(8) M2naU111 -0.0021(9) 0.0079(9) M2naU221 -0.0015(9) 0.0099(9) M2naU331 -0.0036(10) 0.0102(10) M2naU121 0.0010(7) 0.0003(7) M2naU131 -0.0010(8) 0.0050(7) M2naU231 0.0007(7) 0.0000(7) M2caU111 -0.0021(9) 0.0079(9) M2caU221 -0.0015(9) 0.0099(9) M2caU331 -0.0036(10) 0.0102(10) M2caU121 0.0010(7) 0.0003(7) M2caU131 -0.0010(8) 0.0050(7) M2caU231 0.0007(7) 0.0000(7) T1osiU111 -0.0002(4) 0.0002(4) T1osiU221 0.0002(3) -0.0001(3) T1osiU331 -0.0001(3) -0.0001(3) T1osiU121 -0.0002(3) 0.0001(2) T1osiU131 0.0001(3) 0.0002(3) T1osiU231 -0.0003(2) -0.0002(2) T1msiU111 0.0003(4) -0.0002(4) T1msiU221 -0.0003(3) 0.0001(3) T1msiU331 0.0003(3) 0.0002(3) T1msiU121 -0.0002(2) 0.0003(2) T1msiU131 0.0002(3) 0.0002(3) T1msiU231 0.0001(2) 0.0000(2) T2osiU111 0.0001(3) 0.0000(3) T2osiU221 0.0002(3) 0.0002(3) T2osiU331 0.0001(3) -0.0001(3) T2osiU121 -0.0001(2) -0.0004(2) T2osiU131 -0.0001(3) 0.0000(3) T2osiU231 -0.0001(2) -0.0001(2) T2msiU111 0.0001(3) 0.0000(3) T2msiU221 -0.0004(3) -0.0002(3) T2msiU331 0.0002(3) 0.0001(3) T2msiU121 0.0002(2) 0.0005(2) T2msiU131 0.0001(3) -0.0001(3) T2msiU231 0.0000(2) 0.0006(2) T1oalU111 -0.0002(4) 0.0002(4) T1oalU221 0.0002(3) -0.0001(3) T1oalU331 -0.0001(3) -0.0001(3) T1oalU121 -0.0002(3) 0.0001(2) T1oalU131 0.0001(3) 0.0002(3) T1oalU231 -0.0003(2) -0.0002(2) T1malU111 0.0003(4) -0.0002(4) T1malU221 -0.0003(3) 0.0001(3) T1malU331 0.0003(3) 0.0002(3) T1malU121 -0.0002(2) 0.0003(2) T1malU131 0.0002(3) 0.0002(3) T1malU231 0.0001(2) 0.0000(2) T2oalU111 0.0001(3) 0.0000(3) T2oalU221 0.0002(3) 0.0002(3) T2oalU331 0.0001(3) -0.0001(3) T2oalU121 -0.0001(2) -0.0004(2) T2oalU131 -0.0001(3) 0.0000(3) T2oalU231 -0.0001(2) -0.0001(2) T2malU111 0.0001(3) 0.0000(3) T2malU221 -0.0004(3) -0.0002(3) T2malU331 0.0002(3) 0.0001(3) T2malU121 0.0002(2) 0.0005(2) T2malU131 0.0001(3) -0.0001(3) T2malU231 0.0000(2) 0.0006(2) Oa1U111 -0.0006(11) 0.0017(10) Oa1U221 -0.0005(8) 0.0018(8) Oa1U331 0.0002(9) -0.0001(9) Oa1U121 -0.0008(7) 0.0004(7) Oa1U131 -0.0002(8) 0.0004(8) Oa1U231 -0.0007(6) 0.0005(6) Oa2U111 -0.0002(9) -0.0008(9) Oa2U221 0.0001(7) -0.0005(7) Oa2U331 -0.0002(8) 0.0002(8) Oa2U121 -0.0009(6) 0.0010(6) Oa2U131 -0.0003(7) 0.0005(8) Oa2U231 -0.0009(6) 0.0010(6) OboU111 0.0007(10) 0.0002(10) OboU221 0.0001(7) -0.0004(7) OboU331 0.0008(9) 0.0005(9) OboU121 0.0009(6) -0.0004(6) OboU131 0.0005(8) 0.0007(8) OboU231 0.0006(6) -0.0010(6) ObmU111 0.0001(10) 0.0002(10) ObmU221 -0.0010(8) 0.0009(8) ObmU331 -0.0008(10) 0.0015(10) ObmU121 -0.0008(7) -0.0001(7) ObmU131 0.0001(9) 0.0020(9) ObmU231 0.0002(7) 0.0004(7) OcoU111 0.0001(10) 0.0007(10) OcoU221 0.0008(8) -0.0004(8) OcoU331 0.0000(9) -0.0007(9) OcoU121 0.0006(7) -0.0003(7) OcoU131 -0.0005(8) 0.0005(8) OcoU231 0.0001(6) -0.0003(6) OcmU111 0.0001(10) -0.0010(10) OcmU221 0.0016(8) 0.0014(8) OcmU331 -0.0002(9) 0.0002(9) OcmU121 -0.0001(7) 0.0008(7) OcmU131 0.0000(8) -0.0006(8) OcmU231 -0.0005(6) 0.0001(7) OdoU111 -0.0008(10) 0.0011(9) OdoU221 -0.0009(7) -0.0002(7) OdoU331 0.0002(8) 0.0005(8) OdoU121 0.0003(6) -0.0004(6) OdoU131 0.0000(8) 0.0011(8) OdoU231 0.0001(6) 0.0000(6) OdmU111 -0.0001(10) -0.0002(10) OdmU221 -0.0001(8) 0.0000(8) OdmU331 0.0004(9) -0.0001(9) OdmU121 -0.0006(6) 0.0007(7) OdmU131 0.0000(8) -0.0015(8) OdmU231 -0.0002(6) 0.0003(6) #======================================================================= data_VII_T-12-22a _database_code_depnum_ccdc_archive 'CCDC 1565008' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral andesine _chemical_formula_analytical 'An40 Ab59 Or1' _chemical_formula_sum 'Ca0.4 Na0.6 Si2.6 Al1.4 O8' _chemical_formula_weight 268.62 _chemical_compound_source 'Belleau-Desaulniers area, Quebec' #======================================================================= # 6. CRYSTAL DATA _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 8.1535(2) _cell_length_b 12.84680(10) _cell_length_c 14.2222(2) _cell_angle_alpha 93.6824(6) _cell_angle_beta 116.3436(8) _cell_angle_gamma 89.7187(14) _cell_volume 1331.79(4) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.08820(25) 0.02754(25) -0.28556(23) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.6794 _exptl_crystal_F_000 1066 _exptl_absorpt_coefficient_mu 1.185 #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 24291 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 30.54 _diffrn_reflns_theta_full 30.54 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0788 _diffrn_reflns_av_unetI/netI 0.0137 _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 #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 6100 _reflns_number_gt 3376 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0312 _refine_ls_wR_factor_gt 0.1034 _refine_ls_R_factor_all 0.0523 _refine_ls_wR_factor_ref 0.1096 _refine_ls_goodness_of_fit_ref 1.39 _refine_ls_goodness_of_fit_gt 1.81 _refine_ls_number_reflns 6100 _refine_ls_number_parameters 384 _refine_ls_number_restraints 0 _refine_ls_number_constraints 151 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)' _refine_ls_shift/su_max 0.0377 _refine_ls_shift/su_mean 0.0030 _refine_ls_extinction_method 'none' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all _reflns_class_R_factor_gt a 'a-reflections' 0.028 0.026 e 'e-reflections' 0.170 0.067 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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.26637(12) -0.0153(3) 0.08091(18) Uani 0.0295(7) 8 0.6 d . . . M1ca Ca 0.26637(12) -0.0153(3) 0.08091(18) Uani 0.0295(7) 8 0.055(4) d . . . M2ca Ca 0.27233(14) 0.02911(10) 0.04926(10) Uani 0.0186(3) 8 0.345(4) d . . . T1osi Si 0.49301(4) 0.33547(3) -0.10659(2) Uani 0.00844(11) 8 0.4012 d . . . T1msi Si 0.50308(4) 0.31728(2) 0.11600(2) Uani 0.00833(11) 8 0.7425 d . . . T2osi Si 0.68648(4) 0.10886(2) 0.15814(2) Uani 0.00787(11) 8 0.7347 d . . . T2msi Si 0.18093(4) 0.37924(2) 0.17849(2) Uani 0.00778(11) 8 0.7217 d . . . T1oal Al 0.49301(4) 0.33547(3) -0.10659(2) Uani 0.00844(11) 8 0.5988 d . . . T1mal Al 0.50308(4) 0.31728(2) 0.11600(2) Uani 0.00833(11) 8 0.2575 d . . . T2oal Al 0.68648(4) 0.10886(2) 0.15814(2) Uani 0.00787(11) 8 0.2653 d . . . T2mal Al 0.18093(4) 0.37924(2) 0.17849(2) Uani 0.00778(11) 8 0.2783 d . . . Oa1 O 0.49624(12) 0.37007(7) 0.01129(6) Uani 0.0171(3) 8 1 d . . . Oa2 O 0.58269(11) -0.00737(6) 0.13907(6) Uani 0.0112(3) 8 1 d . . . Obo O 0.81305(12) 0.10522(7) 0.09472(7) Uani 0.0150(3) 8 1 d . . . Obm O 0.31648(12) 0.35164(8) 0.12356(8) Uani 0.0197(3) 8 1 d . . . Oco O 0.48707(12) 0.20735(7) -0.13924(6) Uani 0.0151(3) 8 1 d . . . Ocm O 0.51580(12) 0.18896(7) 0.10804(6) Uani 0.0165(3) 8 1 d . . . Odo O 0.30001(11) 0.39179(7) 0.30763(6) Uani 0.0139(3) 8 1 d . . . Odm O 0.68887(12) 0.36697(7) 0.21589(7) Uani 0.0164(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 0.0050(4) 0.0590(16) 0.0201(8) -0.0071(5) 0.0052(3) -0.0261(10) M1ca Ca 0.0050(4) 0.0590(16) 0.0201(8) -0.0071(5) 0.0052(3) -0.0261(10) M2ca Ca 0.0112(4) 0.0259(6) 0.0145(5) 0.0041(3) 0.0027(3) -0.0047(4) T1osi Si 0.00796(15) 0.01227(17) 0.00507(14) -0.00203(11) 0.00270(11) 0.00172(11) T1msi Si 0.00749(15) 0.01287(16) 0.00457(14) 0.00277(11) 0.00254(11) 0.00131(10) T2osi Si 0.00703(15) 0.00918(15) 0.00671(14) 0.00034(10) 0.00238(11) 0.00083(10) T2msi Si 0.00686(15) 0.01006(16) 0.00616(14) 0.00000(11) 0.00251(11) 0.00180(10) T1oal Al 0.00796(15) 0.01227(17) 0.00507(14) -0.00203(11) 0.00270(11) 0.00172(11) T1mal Al 0.00749(15) 0.01287(16) 0.00457(14) 0.00277(11) 0.00254(11) 0.00131(10) T2oal Al 0.00703(15) 0.00918(15) 0.00671(14) 0.00034(10) 0.00238(11) 0.00083(10) T2mal Al 0.00686(15) 0.01006(16) 0.00616(14) 0.00000(11) 0.00251(11) 0.00180(10) Oa1 O 0.0223(5) 0.0232(5) 0.0088(4) 0.0019(4) 0.0092(3) 0.0046(3) Oa2 O 0.0115(4) 0.0128(4) 0.0085(3) -0.0005(3) 0.0035(3) 0.0022(3) Obo O 0.0157(4) 0.0147(4) 0.0166(4) -0.0009(3) 0.0091(3) 0.0007(3) Obm O 0.0154(4) 0.0221(5) 0.0247(5) 0.0006(3) 0.0120(4) -0.0015(4) Oco O 0.0139(4) 0.0193(4) 0.0114(4) -0.0026(3) 0.0048(3) 0.0024(3) Ocm O 0.0135(4) 0.0210(5) 0.0106(4) 0.0052(3) 0.0021(3) -0.0022(3) Odo O 0.0131(4) 0.0164(4) 0.0082(4) -0.0009(3) 0.0009(3) 0.0021(3) Odm O 0.0133(4) 0.0179(4) 0.0112(4) 0.0006(3) -0.0002(3) -0.0013(3) 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 0.6 M1ca 0.055(4) M2ca 0.345(4) T1osi 0.4012 T1msi 0.7425 T2osi 0.7347 T2msi 0.7216 T1oal 0.5988 T1mal 0.2575 T2oal 0.2653 T2mal 0.2784 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 0.001(3) 0.009(3) M1cao1 -0.004(5) 0.005(6) M2cao1 0.005(6) -0.014(6) T1osio1 0.1324 -0.007 T1msio1 -0.0981 0.0855 T2osio1 0.0874 -0.0076 T2msio1 0.1221 0.02 T1oalo1 -0.1324 0.007 T1malo1 0.0981 -0.0855 T2oalo1 -0.0874 0.0076 T2malo1 -0.1221 -0.02 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 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.00170(17) 0.00127(17) M1nay1 0.0039(3) -0.0129(3) M1naz1 -0.00266(19) 0.0048(2) M1cax1 -0.00170(17) 0.00127(17) M1cay1 0.0039(3) -0.0129(3) M1caz1 -0.00266(19) 0.0048(2) M2cax1 -0.0016(2) -0.0002(2) M2cay1 0.00012(16) -0.00216(14) M2caz1 -0.00021(15) 0.00034(13) T1osix1 -0.00090(6) -0.00235(6) T1osiy1 0.00058(3) 0.00411(3) T1osiz1 0.00098(3) 0.00056(3) T1msix1 -0.00060(6) 0.00278(6) T1msiy1 -0.00011(3) 0.00396(3) T1msiz1 0.00097(3) -0.00049(3) T2osix1 -0.00171(6) 0.00085(6) T2osiy1 -0.00091(3) 0.00251(3) T2osiz1 0.00012(3) -0.00078(3) T2msix1 -0.00048(6) 0.00185(6) T2msiy1 0.00080(3) -0.00308(3) T2msiz1 0.00056(3) -0.00014(3) T1oalx1 -0.00090(6) -0.00235(6) T1oaly1 0.00058(3) 0.00411(3) T1oalz1 0.00098(3) 0.00056(3) T1malx1 -0.00060(6) 0.00278(6) T1maly1 -0.00011(3) 0.00396(3) T1malz1 0.00097(3) -0.00049(3) T2oalx1 -0.00171(6) 0.00085(6) T2oaly1 -0.00091(3) 0.00251(3) T2oalz1 0.00012(3) -0.00078(3) T2malx1 -0.00048(6) 0.00185(6) T2maly1 0.00080(3) -0.00308(3) T2malz1 0.00056(3) -0.00014(3) Oa1x1 -0.00229(15) -0.00092(16) Oa1y1 -0.00041(8) 0.00600(8) Oa1z1 -0.00018(8) 0.00075(8) Oa2x1 -0.00135(15) -0.00184(14) Oa2y1 0.00012(7) 0.00366(7) Oa2z1 0.00026(8) 0.00000(8) Obox1 -0.00292(15) 0.00173(15) Oboy1 -0.00034(8) -0.00272(8) Oboz1 0.00078(8) 0.00005(8) Obmx1 -0.00064(16) 0.00417(16) Obmy1 -0.00036(8) -0.00068(8) Obmz1 0.00270(9) 0.00145(9) Ocox1 0.00091(15) -0.00405(15) Ocoy1 0.00212(8) 0.00431(8) Ocoz1 0.00103(8) 0.00083(8) Ocmx1 0.00000(16) 0.00519(15) Ocmy1 -0.00135(8) 0.00530(8) Ocmz1 0.00069(8) -0.00233(8) Odox1 -0.00227(15) 0.00207(15) Odoy1 0.00051(8) -0.00414(8) Odoz1 -0.00081(8) 0.00005(8) Odmx1 0.00243(15) 0.00051(15) Odmy1 0.00044(8) 0.00379(8) Odmz1 0.00089(8) -0.00049(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 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 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 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 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo 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 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco 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 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo 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 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0007(6) -0.0042(6) M1naU221 0.0050(17) -0.038(2) M1naU331 0.0012(10) -0.0119(11) M1naU121 0.0015(6) -0.0002(7) M1naU131 -0.0008(5) -0.0015(6) M1naU231 -0.0018(10) 0.0146(12) M1caU111 -0.0007(6) -0.0042(6) M1caU221 0.0050(17) -0.038(2) M1caU331 0.0012(10) -0.0119(11) M1caU121 0.0015(6) -0.0002(7) M1caU131 -0.0008(5) -0.0015(6) M1caU231 -0.0018(10) 0.0146(12) M2caU111 -0.0023(6) 0.0063(6) M2caU221 -0.0055(9) 0.0146(9) M2caU331 -0.0047(7) 0.0084(7) M2caU121 -0.0003(5) 0.0021(5) M2caU131 -0.0001(5) 0.0007(5) M2caU231 0.0025(6) -0.0029(6) T1osiU111 -0.0003(2) 0.0002(2) T1osiU221 0.0003(2) -0.0009(2) T1osiU331 -0.0004(2) 0.0001(2) T1osiU121 -0.00043(18) 0.00022(18) T1osiU131 0.00006(18) 0.00015(19) T1osiU231 -0.00048(17) -0.00025(17) T1msiU111 0.0001(2) 0.0001(2) T1msiU221 -0.0001(2) 0.0009(2) T1msiU331 0.0001(2) 0.0002(2) T1msiU121 -0.00026(17) 0.00027(17) T1msiU131 0.00022(18) 0.00036(18) T1msiU231 -0.00013(16) 0.00005(16) T2osiU111 0.0002(2) 0.0001(2) T2osiU221 0.0000(2) -0.0001(2) T2osiU331 0.0005(2) -0.0001(2) T2osiU121 -0.00022(16) -0.00045(16) T2osiU131 -0.00004(18) 0.00009(18) T2osiU231 -0.00042(16) -0.00035(16) T2msiU111 0.0001(2) 0.0001(2) T2msiU221 -0.0006(2) -0.0003(2) T2msiU331 0.0002(2) 0.0000(2) T2msiU121 0.00049(17) 0.00032(16) T2msiU131 0.00018(18) -0.00002(18) T2msiU231 0.00010(16) 0.00034(16) T1oalU111 -0.0003(2) 0.0002(2) T1oalU221 0.0003(2) -0.0009(2) T1oalU331 -0.0004(2) 0.0001(2) T1oalU121 -0.00043(18) 0.00022(18) T1oalU131 0.00006(18) 0.00015(19) T1oalU231 -0.00048(17) -0.00025(17) T1malU111 0.0001(2) 0.0001(2) T1malU221 -0.0001(2) 0.0009(2) T1malU331 0.0001(2) 0.0002(2) T1malU121 -0.00026(17) 0.00027(17) T1malU131 0.00022(18) 0.00036(18) T1malU231 -0.00013(16) 0.00005(16) T2oalU111 0.0002(2) 0.0001(2) T2oalU221 0.0000(2) -0.0001(2) T2oalU331 0.0005(2) -0.0001(2) T2oalU121 -0.00022(16) -0.00045(16) T2oalU131 -0.00004(18) 0.00009(18) T2oalU231 -0.00042(16) -0.00035(16) T2malU111 0.0001(2) 0.0001(2) T2malU221 -0.0006(2) -0.0003(2) T2malU331 0.0002(2) 0.0000(2) T2malU121 0.00049(17) 0.00032(16) T2malU131 0.00018(18) -0.00002(18) T2malU231 0.00010(16) 0.00034(16) Oa1U111 -0.0021(7) 0.0037(7) Oa1U221 -0.0024(6) 0.0013(6) Oa1U331 0.0003(6) 0.0001(5) Oa1U121 -0.0016(5) 0.0004(5) Oa1U131 -0.0005(5) 0.0009(5) Oa1U231 -0.0010(5) 0.0007(5) Oa2U111 0.0006(6) -0.0005(6) Oa2U221 0.0003(5) 0.0011(5) Oa2U331 -0.0001(5) 0.0001(5) Oa2U121 -0.0013(4) 0.0000(4) Oa2U131 0.0003(5) 0.0006(5) Oa2U231 -0.0016(4) 0.0006(4) OboU111 -0.0002(7) 0.0008(7) OboU221 -0.0007(6) -0.0003(6) OboU331 0.0014(6) -0.0003(6) OboU121 0.0011(5) 0.0004(5) OboU131 0.0001(5) 0.0010(5) OboU231 0.0003(5) -0.0005(5) ObmU111 0.0016(7) 0.0000(7) ObmU221 -0.0014(6) 0.0024(6) ObmU331 0.0008(7) 0.0039(7) ObmU121 -0.0002(5) 0.0003(5) ObmU131 0.0019(6) 0.0024(6) ObmU231 0.0009(5) 0.0007(5) OcoU111 0.0010(6) -0.0002(7) OcoU221 0.0021(6) -0.0008(6) OcoU331 0.0002(6) -0.0014(6) OcoU121 0.0013(5) 0.0001(5) OcoU131 0.0010(5) -0.0006(5) OcoU231 0.0002(5) -0.0005(5) OcmU111 -0.0016(6) -0.0004(7) OcmU221 0.0025(6) 0.0021(6) OcmU331 -0.0005(6) 0.0003(6) OcmU121 0.0011(5) 0.0014(5) OcmU131 -0.0003(5) -0.0006(5) OcmU231 0.0000(5) 0.0002(5) OdoU111 -0.0004(6) 0.0009(6) OdoU221 -0.0005(6) 0.0005(6) OdoU331 -0.0006(5) -0.0002(5) OdoU121 0.0009(5) -0.0011(5) OdoU131 -0.0006(5) 0.0003(5) OdoU231 -0.0001(4) 0.0001(4) OdmU111 0.0002(6) 0.0010(6) OdmU221 -0.0012(6) 0.0005(6) OdmU331 0.0005(6) -0.0004(6) OdmU121 -0.0003(5) 0.0006(5) OdmU131 0.0001(5) -0.0016(5) OdmU231 -0.0004(5) -0.0005(5) #======================================================================= data_VIII_89GM69 _database_code_depnum_ccdc_archive 'CCDC 1565009' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral andesine _chemical_formula_analytical 'An41 Ab59' _chemical_formula_sum 'Ca0.41 Na0.59 Si2.59 Al1.41 O8' _chemical_formula_weight 268.78 _chemical_compound_source 'Seiad Creek, California' #======================================================================= # 6. CRYSTAL DATA _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 8.1461(3) _cell_length_b 12.8414(2) _cell_length_c 14.2192(4) _cell_angle_alpha 93.7316(13) _cell_angle_beta 116.3222(18) _cell_angle_gamma 89.647(3) _cell_volume 1329.95(7) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.08960(13) 0.03030(13) -0.28138(12) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.6847 _exptl_crystal_F_000 1066 _exptl_absorpt_coefficient_mu 1.193 #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 24536 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 33.46 _diffrn_reflns_theta_full 32.43 _diffrn_measured_fraction_theta_max 0.92 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0638 _diffrn_reflns_av_unetI/netI 0.0222 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 7197 _reflns_number_gt 4501 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0292 _refine_ls_wR_factor_gt 0.0879 _refine_ls_R_factor_all 0.0488 _refine_ls_wR_factor_ref 0.0916 _refine_ls_goodness_of_fit_ref 1.23 _refine_ls_goodness_of_fit_gt 1.51 _refine_ls_number_reflns 7197 _refine_ls_number_parameters 382 _refine_ls_number_restraints 0 _refine_ls_number_constraints 151 _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 0.0036 _refine_ls_extinction_method 'none' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all _reflns_class_R_factor_gt a 'a-reflections' 0.029 0.026 e 'e-reflections' 0.096 0.039 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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.26648(15) -0.01168(17) 0.07934(13) Uani 0.0304(5) 8 0.59 d . . . M1ca Ca 0.26648(15) -0.01168(17) 0.07934(13) Uani 0.0304(5) 8 0.078(2) d . . . M2ca Ca 0.27131(13) 0.02940(9) 0.04857(8) Uani 0.0182(3) 8 0.332(2) d . . . T1osi Si 0.49339(4) 0.33565(2) -0.10645(2) Uani 0.00807(9) 8 0.4039 d . . . T1msi Si 0.50315(4) 0.31776(2) 0.116197(19) Uani 0.00786(9) 8 0.7352 d . . . T2osi Si 0.68572(3) 0.10897(2) 0.15771(2) Uani 0.00764(9) 8 0.741 d . . . T2msi Si 0.18071(3) 0.37959(2) 0.17867(2) Uani 0.00759(9) 8 0.7098 d . . . T1oal Al 0.49339(4) 0.33565(2) -0.10645(2) Uani 0.00807(9) 8 0.596 d . . . T1mal Al 0.50315(4) 0.31776(2) 0.116197(19) Uani 0.00786(9) 8 0.2648 d . . . T2oal Al 0.68572(3) 0.10897(2) 0.15771(2) Uani 0.00764(9) 8 0.259 d . . . T2mal Al 0.18071(3) 0.37959(2) 0.17867(2) Uani 0.00759(9) 8 0.2902 d . . . Oa1 O 0.49729(11) 0.37088(6) 0.01196(5) Uani 0.0157(3) 8 1 d . . . Oa2 O 0.58128(9) -0.00686(5) 0.13869(5) Uani 0.0105(2) 8 1 d . . . Obo O 0.81174(10) 0.10494(6) 0.09402(6) Uani 0.0139(2) 8 1 d . . . Obm O 0.31641(10) 0.35243(6) 0.12358(7) Uani 0.0189(3) 8 1 d . . . Oco O 0.48688(10) 0.20701(6) -0.13952(6) Uani 0.0141(2) 8 1 d . . . Ocm O 0.51563(10) 0.18936(6) 0.10767(6) Uani 0.0149(2) 8 1 d . . . Odo O 0.30024(10) 0.39254(6) 0.30807(5) Uani 0.0129(2) 8 1 d . . . Odm O 0.68957(10) 0.36678(6) 0.21644(6) Uani 0.0156(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 0.0053(3) 0.0574(12) 0.0224(7) -0.0041(5) 0.0044(4) -0.0267(7) M1ca Ca 0.0053(3) 0.0574(12) 0.0224(7) -0.0041(5) 0.0044(4) -0.0267(7) M2ca Ca 0.0100(4) 0.0272(6) 0.0129(4) 0.0052(3) 0.0019(3) -0.0054(4) T1osi Si 0.00666(12) 0.01103(13) 0.00602(12) -0.00174(9) 0.00237(10) 0.00034(10) T1msi Si 0.00652(12) 0.01132(13) 0.00537(12) 0.00225(9) 0.00241(9) 0.00002(9) T2osi Si 0.00598(12) 0.00857(12) 0.00734(12) -0.00013(9) 0.00216(9) -0.00043(9) T2msi Si 0.00580(12) 0.00937(12) 0.00699(12) 0.00019(9) 0.00230(9) 0.00053(9) T1oal Al 0.00666(12) 0.01103(13) 0.00602(12) -0.00174(9) 0.00237(10) 0.00034(10) T1mal Al 0.00652(12) 0.01132(13) 0.00537(12) 0.00225(9) 0.00241(9) 0.00002(9) T2oal Al 0.00598(12) 0.00857(12) 0.00734(12) -0.00013(9) 0.00216(9) -0.00043(9) T2mal Al 0.00580(12) 0.00937(12) 0.00699(12) 0.00019(9) 0.00230(9) 0.00053(9) Oa1 O 0.0200(4) 0.0197(4) 0.0094(3) 0.0014(3) 0.0081(3) 0.0021(3) Oa2 O 0.0096(3) 0.0115(3) 0.0098(3) -0.0005(2) 0.0037(2) 0.0009(2) Obo O 0.0133(3) 0.0132(3) 0.0167(3) -0.0016(3) 0.0083(3) -0.0009(3) Obm O 0.0141(3) 0.0197(4) 0.0263(4) 0.0002(3) 0.0127(3) -0.0032(3) Oco O 0.0120(3) 0.0174(4) 0.0119(3) -0.0024(3) 0.0045(3) 0.0007(3) Ocm O 0.0116(3) 0.0186(4) 0.0106(3) 0.0038(3) 0.0019(3) -0.0024(3) Odo O 0.0114(3) 0.0143(3) 0.0088(3) -0.0008(3) 0.0006(2) 0.0002(3) Odm O 0.0122(3) 0.0161(4) 0.0119(3) 0.0002(3) -0.0003(3) -0.0026(3) 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 0.59 M1ca 0.078(2) M2ca 0.332(2) T1osi 0.404 T1msi 0.7352 T2osi 0.741 T2msi 0.7098 T1oal 0.5961 T1mal 0.2648 T2oal 0.259 T2mal 0.2902 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 -0.037(2) 0.061(2) M1cao1 0.0083 0.0731 M2cao1 0.037(2) -0.132(2) T1osio1 0.2667 -0.0169 T1msio1 -0.1873 0.1727 T2osio1 0.1706 -0.0175 T2msio1 0.2412 0.0435 T1oalo1 -0.2667 0.0169 T1malo1 0.1873 -0.1727 T2oalo1 -0.1706 0.0175 T2malo1 -0.2412 -0.0435 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 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.00293(14) 0.00249(18) M1nay1 0.00766(14) -0.02344(20) M1naz1 -0.00544(11) 0.00881(15) M1cax1 -0.00293(14) 0.00249(18) M1cay1 0.00766(14) -0.02344(20) M1caz1 -0.00544(11) 0.00881(15) M2cax1 -0.00386(17) 0.00036(17) M2cay1 -0.00023(10) -0.00265(14) M2caz1 -0.00014(10) -0.00099(11) T1osix1 -0.00172(5) -0.00484(5) T1osiy1 0.00110(3) 0.00815(3) T1osiz1 0.00186(3) 0.00119(3) T1msix1 -0.00131(5) 0.00580(5) T1msiy1 -0.00022(3) 0.00786(3) T1msiz1 0.00184(3) -0.00090(3) T2osix1 -0.00340(5) 0.00177(5) T2osiy1 -0.00172(3) 0.00498(3) T2osiz1 0.00024(3) -0.00161(3) T2msix1 -0.00092(5) 0.00384(5) T2msiy1 0.00151(3) -0.00606(3) T2msiz1 0.00114(3) -0.00008(3) T1oalx1 -0.00172(5) -0.00484(5) T1oaly1 0.00110(3) 0.00815(3) T1oalz1 0.00186(3) 0.00119(3) T1malx1 -0.00131(5) 0.00580(5) T1maly1 -0.00022(3) 0.00786(3) T1malz1 0.00184(3) -0.00090(3) T2oalx1 -0.00340(5) 0.00177(5) T2oaly1 -0.00172(3) 0.00498(3) T2oalz1 0.00024(3) -0.00161(3) T2malx1 -0.00092(5) 0.00384(5) T2maly1 0.00151(3) -0.00606(3) T2malz1 0.00114(3) -0.00008(3) Oa1x1 -0.00469(12) -0.00177(12) Oa1y1 -0.00077(7) 0.01227(7) Oa1z1 -0.00062(6) 0.00164(6) Oa2x1 -0.00292(11) -0.00363(11) Oa2y1 0.00062(6) 0.00702(6) Oa2z1 0.00021(6) -0.00005(6) Obox1 -0.00588(11) 0.00310(11) Oboy1 -0.00092(6) -0.00532(7) Oboz1 0.00166(6) -0.00051(6) Obmx1 -0.00113(12) 0.00937(12) Obmy1 -0.00085(7) -0.00111(7) Obmz1 0.00549(7) 0.00372(7) Ocox1 0.00169(11) -0.00898(11) Ocoy1 0.00413(7) 0.00835(7) Ocoz1 0.00213(6) 0.00161(6) Ocmx1 -0.00018(12) 0.01149(11) Ocmy1 -0.00264(7) 0.01080(7) Ocmz1 0.00125(6) -0.00474(6) Odox1 -0.00504(11) 0.00363(11) Odoy1 0.00085(6) -0.00853(7) Odoz1 -0.00159(6) 0.00005(6) Odmx1 0.00458(11) 0.00141(11) Odmy1 0.00081(7) 0.00793(7) Odmz1 0.00184(6) -0.00138(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 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 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 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 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo 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 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco 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 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo 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 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 0.0000(4) -0.0012(5) M1naU221 0.0049(10) -0.0443(13) M1naU331 0.0014(6) -0.0111(8) M1naU121 0.0048(6) -0.0027(7) M1naU131 -0.0018(4) 0.0004(5) M1naU231 -0.0002(6) 0.0182(8) M1caU111 0.0000(4) -0.0012(5) M1caU221 0.0049(10) -0.0443(13) M1caU331 0.0014(6) -0.0111(8) M1caU121 0.0048(6) -0.0027(7) M1caU131 -0.0018(4) 0.0004(5) M1caU231 -0.0002(6) 0.0182(8) M2caU111 -0.0019(5) 0.0044(5) M2caU221 -0.0068(7) 0.0207(9) M2caU331 -0.0049(5) 0.0040(6) M2caU121 -0.0011(4) 0.0043(5) M2caU131 0.0006(4) 0.0003(4) M2caU231 0.0040(4) -0.0023(5) T1osiU111 -0.00014(17) 0.00005(17) T1osiU221 0.00015(20) -0.00188(19) T1osiU331 -0.00109(16) -0.00022(17) T1osiU121 -0.00089(15) 0.00042(15) T1osiU131 0.00015(14) 0.00001(14) T1osiU231 -0.00090(14) -0.00037(14) T1msiU111 0.00021(17) -0.00007(16) T1msiU221 -0.00092(19) 0.00135(18) T1msiU331 0.00031(16) 0.00031(16) T1msiU121 -0.00037(15) 0.00016(14) T1msiU131 0.00033(14) 0.00042(13) T1msiU231 -0.00026(14) 0.00020(13) T2osiU111 0.00009(16) -0.00032(16) T2osiU221 -0.00021(18) 0.00036(18) T2osiU331 0.00117(16) -0.00036(16) T2osiU121 -0.00018(14) -0.00037(14) T2osiU131 -0.00002(14) 0.00021(14) T2osiU231 -0.00115(14) -0.00024(13) T2msiU111 0.00004(17) 0.00018(16) T2msiU221 -0.00102(18) -0.00088(18) T2msiU331 0.00006(16) 0.00035(16) T2msiU121 0.00080(14) 0.00023(14) T2msiU131 -0.00005(14) 0.00023(13) T2msiU231 -0.00006(14) 0.00021(13) T1oalU111 -0.00014(17) 0.00005(17) T1oalU221 0.00015(20) -0.00188(19) T1oalU331 -0.00109(16) -0.00022(17) T1oalU121 -0.00089(15) 0.00042(15) T1oalU131 0.00015(14) 0.00001(14) T1oalU231 -0.00090(14) -0.00037(14) T1malU111 0.00021(17) -0.00007(16) T1malU221 -0.00092(19) 0.00135(18) T1malU331 0.00031(16) 0.00031(16) T1malU121 -0.00037(15) 0.00016(14) T1malU131 0.00033(14) 0.00042(13) T1malU231 -0.00026(14) 0.00020(13) T2oalU111 0.00009(16) -0.00032(16) T2oalU221 -0.00021(18) 0.00036(18) T2oalU331 0.00117(16) -0.00036(16) T2oalU121 -0.00018(14) -0.00037(14) T2oalU131 -0.00002(14) 0.00021(14) T2oalU231 -0.00115(14) -0.00024(13) T2malU111 0.00004(17) 0.00018(16) T2malU221 -0.00102(18) -0.00088(18) T2malU331 0.00006(16) 0.00035(16) T2malU121 0.00080(14) 0.00023(14) T2malU131 -0.00005(14) 0.00023(13) T2malU231 -0.00006(14) 0.00021(13) Oa1U111 -0.0028(5) 0.0054(5) Oa1U221 -0.0041(5) 0.0016(5) Oa1U331 0.0002(4) 0.0006(4) Oa1U121 -0.0029(4) -0.0005(4) Oa1U131 -0.0008(4) 0.0012(4) Oa1U231 -0.0013(4) 0.0006(4) Oa2U111 0.0005(4) -0.0008(4) Oa2U221 0.0002(5) 0.0011(4) Oa2U331 0.0002(4) 0.0001(4) Oa2U121 -0.0020(4) 0.0001(4) Oa2U131 0.0006(4) 0.0001(4) Oa2U231 -0.0021(3) 0.0004(3) OboU111 -0.0006(5) 0.0005(5) OboU221 -0.0013(5) -0.0010(5) OboU331 0.0023(5) -0.0011(5) OboU121 0.0021(4) 0.0004(4) OboU131 0.0007(4) 0.0005(4) OboU231 0.0013(4) 0.0000(4) ObmU111 0.0035(5) 0.0013(5) ObmU221 -0.0017(5) 0.0024(5) ObmU331 -0.0004(5) 0.0082(5) ObmU121 -0.0014(4) 0.0016(4) ObmU131 0.0031(4) 0.0057(4) ObmU231 0.0004(4) 0.0012(4) OcoU111 0.0011(5) 0.0011(5) OcoU221 0.0031(5) -0.0048(5) OcoU331 0.0004(4) -0.0009(4) OcoU121 0.0012(4) 0.0013(4) OcoU131 0.0017(4) -0.0003(4) OcoU231 -0.0006(4) -0.0012(4) OcmU111 -0.0032(5) 0.0008(5) OcmU221 0.0036(5) 0.0016(5) OcmU331 -0.0001(4) -0.0003(4) OcmU121 0.0008(4) 0.0013(4) OcmU131 -0.0002(4) -0.0006(4) OcmU231 0.0004(4) 0.0003(4) OdoU111 -0.0009(5) 0.0003(4) OdoU221 -0.0014(5) 0.0007(5) OdoU331 -0.0005(4) -0.0003(4) OdoU121 0.0021(4) -0.0014(4) OdoU131 -0.0008(4) -0.0003(4) OdoU231 -0.0002(4) 0.0016(4) OdmU111 0.0000(5) 0.0022(5) OdmU221 -0.0021(5) 0.0010(5) OdmU331 0.0002(4) 0.0003(4) OdmU121 -0.0004(4) 0.0009(4) OdmU131 -0.0007(4) -0.0013(4) OdmU231 -0.0020(4) -0.0007(4) #======================================================================= data_IX_SK90-49-1 _database_code_depnum_ccdc_archive 'CCDC 1565010' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral andesine _chemical_formula_analytical 'An42 Ab56 Or2' _chemical_formula_sum 'Ca0.421 Na0.559 K0.02 Si2.58 Al1.42 O8' _chemical_formula_weight 269.28 _chemical_compound_source 'Skaergaard' #======================================================================= # 6. CRYSTAL DATA _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 8.15750(10) _cell_length_b 12.85320(10) _cell_length_c 14.2184(2) _cell_angle_alpha 93.6631(6) _cell_angle_beta 116.3030(9) _cell_angle_gamma 89.7779(13) _cell_volume 1333.22(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.08049(12) 0.02925(12) -0.27104(11) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.6832 _exptl_crystal_F_000 1068 _exptl_absorpt_coefficient_mu 1.209 #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 24460 _diffrn_reflns_theta_min 1.94 _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 0.0707 _diffrn_reflns_av_unetI/netI 0.0106 _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 #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 6100 _reflns_number_gt 4169 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_gt 0.1253 _refine_ls_R_factor_all 0.0465 _refine_ls_wR_factor_ref 0.1292 _refine_ls_goodness_of_fit_ref 1.84 _refine_ls_goodness_of_fit_gt 2.20 _refine_ls_number_reflns 6100 _refine_ls_number_parameters 385 _refine_ls_number_restraints 0 _refine_ls_number_constraints 178 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)' _refine_ls_shift/su_max 0.0465 _refine_ls_shift/su_mean 0.0016 _refine_ls_extinction_method 'none' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all _reflns_class_R_factor_gt a 'a-reflections' 0.031 0.030 e 'e-reflections' 0.108 0.067 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' K 0.2009 0.2494 '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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.26648(14) -0.0160(3) 0.08169(19) Uani 0.0307(8) 8 0.558(4) d . . . M1ca Ca 0.26648(14) -0.0160(3) 0.08169(19) Uani 0.0307(8) 8 0.074(5) d . . . M2k K 0.27143(13) 0.02950(9) 0.04901(9) Uani 0.0172(4) 8 0.02 d . . . M2ca Ca 0.27143(13) 0.02950(9) 0.04901(9) Uani 0.0172(4) 8 0.348(7) d . . . T1osi Si 0.49357(5) 0.33560(3) -0.10669(3) Uani 0.00796(13) 8 0.4074 d . . . T1msi Si 0.50309(5) 0.31742(3) 0.11608(3) Uani 0.00822(13) 8 0.7328 d . . . T2osi Si 0.68583(5) 0.10893(3) 0.15796(3) Uani 0.00772(13) 8 0.7368 d . . . T2msi Si 0.18088(5) 0.37940(3) 0.17869(3) Uani 0.00745(13) 8 0.703 d . . . T1oal Al 0.49357(5) 0.33560(3) -0.10669(3) Uani 0.00796(13) 8 0.5926 d . . . T1mal Al 0.50309(5) 0.31742(3) 0.11608(3) Uani 0.00822(13) 8 0.2672 d . . . T2oal Al 0.68583(5) 0.10893(3) 0.15796(3) Uani 0.00772(13) 8 0.2632 d . . . T2mal Al 0.18088(5) 0.37940(3) 0.17869(3) Uani 0.00745(13) 8 0.297 d . . . Oa1 O 0.49705(14) 0.37064(8) 0.01136(7) Uani 0.0175(4) 8 1 d . . . Oa2 O 0.58161(12) -0.00723(7) 0.13909(7) Uani 0.0111(3) 8 1 d . . . Obo O 0.81247(14) 0.10486(8) 0.09436(8) Uani 0.0151(3) 8 1 d . . . Obm O 0.31650(14) 0.35233(8) 0.12323(9) Uani 0.0202(4) 8 1 d . . . Oco O 0.48684(14) 0.20784(8) -0.13969(7) Uani 0.0156(3) 8 1 d . . . Ocm O 0.51505(14) 0.18884(9) 0.10764(7) Uani 0.0173(3) 8 1 d . . . Odo O 0.30031(13) 0.39243(8) 0.30790(7) Uani 0.0138(3) 8 1 d . . . Odm O 0.68929(14) 0.36687(8) 0.21615(8) Uani 0.0164(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 0.0043(5) 0.0644(18) 0.0186(9) -0.0087(5) 0.0048(4) -0.0284(11) M1ca Ca 0.0043(5) 0.0644(18) 0.0186(9) -0.0087(5) 0.0048(4) -0.0284(11) M2k K 0.0103(4) 0.0236(6) 0.0132(5) 0.0035(3) 0.0019(3) -0.0052(4) M2ca Ca 0.0103(4) 0.0236(6) 0.0132(5) 0.0035(3) 0.0019(3) -0.0052(4) T1osi Si 0.00759(18) 0.01112(18) 0.00477(17) -0.00306(13) 0.00219(13) 0.00189(12) T1msi Si 0.00800(18) 0.01200(18) 0.00414(16) 0.00282(13) 0.00215(13) 0.00120(12) T2osi Si 0.00746(18) 0.00802(17) 0.00667(17) 0.00007(12) 0.00219(13) 0.00073(12) T2msi Si 0.00703(18) 0.00883(17) 0.00593(17) -0.00069(12) 0.00217(13) 0.00190(12) T1oal Al 0.00759(18) 0.01112(18) 0.00477(17) -0.00306(13) 0.00219(13) 0.00189(12) T1mal Al 0.00800(18) 0.01200(18) 0.00414(16) 0.00282(13) 0.00215(13) 0.00120(12) T2oal Al 0.00746(18) 0.00802(17) 0.00667(17) 0.00007(12) 0.00219(13) 0.00073(12) T2mal Al 0.00703(18) 0.00883(17) 0.00593(17) -0.00069(12) 0.00217(13) 0.00190(12) Oa1 O 0.0227(5) 0.0236(5) 0.0092(4) 0.0013(4) 0.0093(4) 0.0049(4) Oa2 O 0.0121(4) 0.0114(4) 0.0092(4) -0.0007(3) 0.0039(3) 0.0024(3) Obo O 0.0168(5) 0.0135(4) 0.0176(5) -0.0014(4) 0.0099(4) 0.0009(3) Obm O 0.0162(5) 0.0194(5) 0.0280(5) -0.0004(4) 0.0132(4) -0.0022(4) Oco O 0.0152(5) 0.0192(5) 0.0118(4) -0.0042(4) 0.0051(4) 0.0026(3) Ocm O 0.0145(5) 0.0212(5) 0.0112(4) 0.0060(4) 0.0016(4) -0.0026(3) Odo O 0.0137(4) 0.0151(4) 0.0083(4) -0.0018(3) 0.0008(3) 0.0022(3) Odm O 0.0132(5) 0.0169(5) 0.0119(4) 0.0009(4) -0.0007(4) -0.0013(3) 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 0.559(4) M1ca 0.074(5) M2k 0.02 M2ca 0.348(7) T1osi 0.4074 T1msi 0.7328 T2osi 0.7368 T2msi 0.703 T1oal 0.5926 T1mal 0.2672 T2oal 0.2632 T2mal 0.297 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 M2ko1 M2k 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 -0.006(3) 0.025(3) M1cao1 -0.007(4) 0.008(5) M2ko1 0 0 M2cao1 0.016(5) -0.033(6) T1osio1 0.1754 -0.0042 T1msio1 -0.1358 0.1022 T2osio1 0.1151 -0.0051 T2msio1 0.1581 0.025 T1oalo1 -0.1754 0.0042 T1malo1 0.1358 -0.1022 T2oalo1 -0.1151 0.0051 T2malo1 -0.1581 -0.025 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 M2kx1 M2k x 1 M2ky1 M2k y 1 M2kz1 M2k 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 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.00186(14) 0.00204(16) M1nay1 0.0047(2) -0.0151(3) M1naz1 -0.00322(15) 0.0055(2) M1cax1 -0.00186(14) 0.00204(16) M1cay1 0.0047(2) -0.0151(3) M1caz1 -0.00322(15) 0.0055(2) M2kx1 -0.00192(15) 0.00020(16) M2ky1 -0.00023(11) -0.00168(10) M2kz1 -0.00011(10) 0.00002(10) M2cax1 -0.00192(15) 0.00020(16) M2cay1 -0.00023(11) -0.00168(10) M2caz1 -0.00011(10) 0.00002(10) T1osix1 -0.00130(6) -0.00331(5) T1osiy1 0.00084(3) 0.00508(3) T1osiz1 0.00129(3) 0.00073(3) T1msix1 -0.00109(5) 0.00365(5) T1msiy1 -0.00029(3) 0.00484(3) T1msiz1 0.00116(3) -0.00051(3) T2osix1 -0.00207(5) 0.00128(5) T2osiy1 -0.00117(3) 0.00317(3) T2osiz1 0.00030(3) -0.00091(3) T2msix1 -0.00085(5) 0.00227(5) T2msiy1 0.00106(3) -0.00373(3) T2msiz1 0.00080(3) -0.00013(3) T1oalx1 -0.00130(6) -0.00331(5) T1oaly1 0.00084(3) 0.00508(3) T1oalz1 0.00129(3) 0.00073(3) T1malx1 -0.00109(5) 0.00365(5) T1maly1 -0.00029(3) 0.00484(3) T1malz1 0.00116(3) -0.00051(3) T2oalx1 -0.00207(5) 0.00128(5) T2oaly1 -0.00117(3) 0.00317(3) T2oalz1 0.00030(3) -0.00091(3) T2malx1 -0.00085(5) 0.00227(5) T2maly1 0.00106(3) -0.00373(3) T2malz1 0.00080(3) -0.00013(3) Oa1x1 -0.00320(13) -0.00104(14) Oa1y1 -0.00050(7) 0.00728(8) Oa1z1 -0.00025(7) 0.00087(7) Oa2x1 -0.00163(13) -0.00188(13) Oa2y1 0.00009(7) 0.00459(7) Oa2z1 0.00023(7) 0.00002(6) Obox1 -0.00357(13) 0.00211(13) Oboy1 -0.00055(7) -0.00312(7) Oboz1 0.00115(7) 0.00000(7) Obmx1 -0.00120(14) 0.00532(14) Obmy1 -0.00056(8) -0.00052(7) Obmz1 0.00344(8) 0.00189(8) Ocox1 0.00076(13) -0.00513(13) Ocoy1 0.00252(7) 0.00516(7) Ocoz1 0.00138(7) 0.00108(7) Ocmx1 -0.00015(14) 0.00669(13) Ocmy1 -0.00181(7) 0.00636(8) Ocmz1 0.00095(7) -0.00286(7) Odox1 -0.00282(13) 0.00260(13) Odoy1 0.00067(7) -0.00505(7) Odoz1 -0.00072(7) 0.00005(7) Odmx1 0.00281(13) 0.00108(13) Odmy1 0.00054(7) 0.00479(7) Odmz1 0.00093(7) -0.00063(7) 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 M2kU111 M2k U11 1 M2kU221 M2k U22 1 M2kU331 M2k U33 1 M2kU121 M2k U12 1 M2kU131 M2k U13 1 M2kU231 M2k 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 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 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 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo 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 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco 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 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo 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 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0003(5) -0.0038(5) M1naU221 0.0076(15) -0.047(2) M1naU331 0.0020(8) -0.0117(10) M1naU121 0.0016(6) 0.0019(7) M1naU131 -0.0005(5) -0.0018(5) M1naU231 -0.0025(8) 0.0185(12) M1caU111 -0.0003(5) -0.0038(5) M1caU221 0.0076(15) -0.047(2) M1caU331 0.0020(8) -0.0117(10) M1caU121 0.0016(6) 0.0019(7) M1caU131 -0.0005(5) -0.0018(5) M1caU231 -0.0025(8) 0.0185(12) M2kU111 -0.0031(5) 0.0060(5) M2kU221 -0.0073(7) 0.0153(7) M2kU331 -0.0050(5) 0.0075(5) M2kU121 -0.0004(4) 0.0020(4) M2kU131 0.0000(4) 0.0006(4) M2kU231 0.0030(4) -0.0024(4) M2caU111 -0.0031(5) 0.0060(5) M2caU221 -0.0073(7) 0.0153(7) M2caU331 -0.0050(5) 0.0075(5) M2caU121 -0.0004(4) 0.0020(4) M2caU131 0.0000(4) 0.0006(4) M2caU231 0.0030(4) -0.0024(4) T1osiU111 0.0001(2) 0.0006(2) T1osiU221 0.00084(19) -0.00099(20) T1osiU331 -0.00021(16) 0.00031(17) T1osiU121 -0.00068(15) 0.00028(15) T1osiU131 0.00031(15) 0.00028(16) T1osiU231 -0.00057(14) -0.00035(14) T1msiU111 0.0001(2) 0.0001(2) T1msiU221 -0.00056(19) 0.00123(19) T1msiU331 0.00023(16) 0.00031(16) T1msiU121 -0.00024(15) 0.00039(15) T1msiU131 0.00019(15) 0.00058(15) T1msiU231 -0.00015(14) 0.00031(14) T2osiU111 0.00019(19) -0.00034(19) T2osiU221 0.00006(17) 0.00014(18) T2osiU331 0.00070(16) -0.00011(16) T2osiU121 -0.00025(14) -0.00030(14) T2osiU131 0.00006(15) 0.00006(15) T2osiU231 -0.00073(13) -0.00014(13) T2msiU111 -0.00003(19) 0.00028(19) T2msiU221 -0.00065(18) -0.00079(18) T2msiU331 0.00051(16) 0.00017(16) T2msiU121 0.00056(14) 0.00035(14) T2msiU131 0.00011(15) 0.00010(15) T2msiU231 0.00022(13) 0.00036(13) T1oalU111 0.0001(2) 0.0006(2) T1oalU221 0.00084(19) -0.00099(20) T1oalU331 -0.00021(16) 0.00031(17) T1oalU121 -0.00068(15) 0.00028(15) T1oalU131 0.00031(15) 0.00028(16) T1oalU231 -0.00057(14) -0.00035(14) T1malU111 0.0001(2) 0.0001(2) T1malU221 -0.00056(19) 0.00123(19) T1malU331 0.00023(16) 0.00031(16) T1malU121 -0.00024(15) 0.00039(15) T1malU131 0.00019(15) 0.00058(15) T1malU231 -0.00015(14) 0.00031(14) T2oalU111 0.00019(19) -0.00034(19) T2oalU221 0.00006(17) 0.00014(18) T2oalU331 0.00070(16) -0.00011(16) T2oalU121 -0.00025(14) -0.00030(14) T2oalU131 0.00006(15) 0.00006(15) T2oalU231 -0.00073(13) -0.00014(13) T2malU111 -0.00003(19) 0.00028(19) T2malU221 -0.00065(18) -0.00079(18) T2malU331 0.00051(16) 0.00017(16) T2malU121 0.00056(14) 0.00035(14) T2malU131 0.00011(15) 0.00010(15) T2malU231 0.00022(13) 0.00036(13) Oa1U111 -0.0021(6) 0.0047(6) Oa1U221 -0.0033(6) 0.0013(6) Oa1U331 -0.0001(4) 0.0004(5) Oa1U121 -0.0024(5) -0.0001(5) Oa1U131 -0.0004(5) 0.0016(5) Oa1U231 -0.0014(4) 0.0001(4) Oa2U111 0.0004(5) -0.0013(5) Oa2U221 0.0000(5) 0.0016(5) Oa2U331 0.0000(4) 0.0005(4) Oa2U121 -0.0017(4) -0.0001(4) Oa2U131 0.0003(4) 0.0001(4) Oa2U231 -0.0019(4) 0.0004(4) OboU111 0.0005(6) 0.0003(6) OboU221 -0.0010(5) -0.0005(5) OboU331 0.0013(5) -0.0009(5) OboU121 0.0018(4) 0.0005(4) OboU131 0.0006(5) 0.0006(5) OboU231 0.0011(4) 0.0002(4) ObmU111 0.0022(6) 0.0016(6) ObmU221 -0.0017(6) 0.0030(5) ObmU331 0.0004(6) 0.0052(6) ObmU121 -0.0010(4) 0.0003(4) ObmU131 0.0021(5) 0.0047(5) ObmU231 0.0004(4) 0.0000(4) OcoU111 0.0011(6) -0.0001(6) OcoU221 0.0011(5) -0.0028(5) OcoU331 0.0004(5) -0.0008(5) OcoU121 0.0008(4) 0.0006(4) OcoU131 0.0017(4) -0.0004(4) OcoU231 -0.0006(4) -0.0005(4) OcmU111 -0.0017(6) -0.0002(6) OcmU221 0.0023(6) 0.0029(6) OcmU331 -0.0003(5) -0.0001(5) OcmU121 0.0007(4) 0.0022(4) OcmU131 -0.0001(4) -0.0008(4) OcmU231 0.0001(4) 0.0007(4) OdoU111 -0.0006(5) 0.0010(5) OdoU221 -0.0008(5) 0.0001(5) OdoU331 -0.0005(4) 0.0005(4) OdoU121 0.0010(4) -0.0015(4) OdoU131 -0.0006(4) 0.0005(4) OdoU231 -0.0002(4) 0.0005(4) OdmU111 0.0000(6) 0.0012(5) OdmU221 -0.0015(5) 0.0006(5) OdmU331 0.0005(5) -0.0001(5) OdmU121 -0.0009(4) 0.0008(4) OdmU131 0.0000(4) -0.0022(4) OdmU231 -0.0012(4) -0.0002(4) #======================================================================= data_X_7144 _database_code_depnum_ccdc_archive 'CCDC 1565011' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral andesine _chemical_formula_analytical 'An44 Ab55.5 Or0.5' _chemical_formula_sum 'Ca0.44 Na0.56 Si2.56 Al1.44 O8' _chemical_formula_weight 269.26 _chemical_compound_source 'Sannidal, Norway' #======================================================================= # 6. CRYSTAL DATA _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 8.15210(10) _cell_length_b 12.84200(10) _cell_length_c 14.2160(2) _cell_angle_alpha 93.7116(5) _cell_angle_beta 116.3201(7) _cell_angle_gamma 89.7061(13) _cell_volume 1330.72(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.08253(8) 0.03711(8) -0.26220(8) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.6879 _exptl_crystal_F_000 1068 _exptl_absorpt_coefficient_mu 1.212 #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 40601 _diffrn_reflns_theta_min 1.94 _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 0.0675 _diffrn_reflns_av_unetI/netI 0.0136 _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 #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 10141 _reflns_number_gt 5391 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0267 _refine_ls_wR_factor_gt 0.0865 _refine_ls_R_factor_all 0.0445 _refine_ls_wR_factor_ref 0.0903 _refine_ls_goodness_of_fit_ref 1.14 _refine_ls_goodness_of_fit_gt 1.55 _refine_ls_number_reflns 10141 _refine_ls_number_parameters 640 _refine_ls_number_restraints 0 _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 0.0496 _refine_ls_shift/su_mean 0.0044 _refine_ls_extinction_method 'none' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all _reflns_class_R_factor_gt a 'a-reflections' 0.026 0.026 e 'e-reflections' 0.040 0.026 f 'f-reflections' 0.268 0.078 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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.26691(12) -0.0133(3) 0.0799(2) Uani 0.0272(4) 8 0.56 d . . . M1ca Ca 0.26691(12) -0.0133(3) 0.0799(2) Uani 0.0272(4) 8 0.096(5) d . . . M2ca Ca 0.27128(12) 0.02852(10) 0.04930(8) Uani 0.0191(3) 8 0.344(5) d . . . T1osi Si 0.49351(3) 0.335809(16) -0.106574(16) Uani 0.00700(8) 8 0.3856 d . . . T1msi Si 0.50310(3) 0.317680(16) 0.116133(15) Uani 0.00695(7) 8 0.7318 d . . . T2osi Si 0.68567(3) 0.108922(15) 0.157809(15) Uani 0.00668(7) 8 0.7396 d . . . T2msi Si 0.18079(3) 0.379506(15) 0.178704(15) Uani 0.00658(7) 8 0.703 d . . . T1oal Al 0.49351(3) 0.335809(16) -0.106574(16) Uani 0.00700(8) 8 0.6144 d . . . T1mal Al 0.50310(3) 0.317680(16) 0.116133(15) Uani 0.00695(7) 8 0.2682 d . . . T2oal Al 0.68567(3) 0.108922(15) 0.157809(15) Uani 0.00668(7) 8 0.2604 d . . . T2mal Al 0.18079(3) 0.379506(15) 0.178704(15) Uani 0.00658(7) 8 0.297 d . . . Oa1 O 0.49723(8) 0.37100(4) 0.01170(4) Uani 0.0149(2) 8 1 d . . . Oa2 O 0.58112(7) -0.00709(4) 0.13878(4) Uani 0.00969(18) 8 1 d . . . Obo O 0.81215(8) 0.10488(4) 0.09425(4) Uani 0.0131(2) 8 1 d . . . Obm O 0.31663(8) 0.35239(5) 0.12338(5) Uani 0.0180(2) 8 1 d . . . Oco O 0.48713(8) 0.20752(5) -0.13963(4) Uani 0.01305(19) 8 1 d . . . Ocm O 0.51501(8) 0.18917(5) 0.10754(4) Uani 0.01431(19) 8 1 d . . . Odo O 0.30013(8) 0.39262(4) 0.30785(4) Uani 0.01227(19) 8 1 d . . . Odm O 0.68961(8) 0.36679(5) 0.21658(4) Uani 0.01478(19) 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 0.0053(3) 0.0502(9) 0.0204(7) -0.0028(3) 0.0041(3) -0.0243(6) M1ca Ca 0.0053(3) 0.0502(9) 0.0204(7) -0.0028(3) 0.0041(3) -0.0243(6) M2ca Ca 0.0110(3) 0.0265(7) 0.0148(4) 0.0064(3) 0.0024(3) -0.0073(4) T1osi Si 0.00686(11) 0.00927(10) 0.00522(10) -0.00057(7) 0.00295(8) 0.00070(7) T1msi Si 0.00695(10) 0.00973(10) 0.00441(10) 0.00356(7) 0.00282(8) 0.00015(7) T2osi Si 0.00640(10) 0.00656(10) 0.00679(10) 0.00111(7) 0.00278(8) -0.00035(7) T2msi Si 0.00631(10) 0.00742(10) 0.00617(10) 0.00115(7) 0.00290(8) 0.00070(7) T1oal Al 0.00686(11) 0.00927(10) 0.00522(10) -0.00057(7) 0.00295(8) 0.00070(7) T1mal Al 0.00695(10) 0.00973(10) 0.00441(10) 0.00356(7) 0.00282(8) 0.00015(7) T2oal Al 0.00640(10) 0.00656(10) 0.00679(10) 0.00111(7) 0.00278(8) -0.00035(7) T2mal Al 0.00631(10) 0.00742(10) 0.00617(10) 0.00115(7) 0.00290(8) 0.00070(7) Oa1 O 0.0202(3) 0.0191(3) 0.0084(3) 0.0028(2) 0.0088(2) 0.0029(2) Oa2 O 0.0104(3) 0.0100(2) 0.0086(2) 0.00097(19) 0.0041(2) 0.00137(18) Obo O 0.0139(3) 0.0121(3) 0.0155(3) -0.0003(2) 0.0088(2) -0.0006(2) Obm O 0.0143(3) 0.0183(3) 0.0251(3) 0.0016(2) 0.0127(2) -0.0026(2) Oco O 0.0125(3) 0.0158(3) 0.0107(3) -0.0012(2) 0.0050(2) 0.0009(2) Ocm O 0.0124(3) 0.0167(3) 0.0106(3) 0.0052(2) 0.0026(2) -0.0024(2) Odo O 0.0121(3) 0.0129(2) 0.0083(2) 0.0002(2) 0.0013(2) 0.00080(19) Odm O 0.0126(3) 0.0145(3) 0.0110(3) 0.0018(2) 0.0001(2) -0.0022(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 0.56 M1ca 0.096(5) M2ca 0.344(5) T1osi 0.3856 T1msi 0.7319 T2osi 0.7396 T2msi 0.703 T1oal 0.6144 T1mal 0.2681 T2oal 0.2604 T2mal 0.297 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 -0.0380(16) 0.0494(18) M1nao2 -0.057(3) 0.035(2) M1cao1 -0.027(4) 0.044(8) M1cao2 -0.019(6) -0.022(5) M2cao1 0.070(4) -0.089(9) M2cao2 0.078(6) -0.003(5) T1osio1 0.3096 -0.0184 T1osio2 0.0476 -0.0286 T1msio1 -0.2234 0.1819 T1msio2 -0.0094 0.0656 T2osio1 0.2114 -0.0205 T2osio2 -0.0356 0.0044 T2msio1 0.2799 0.0488 T2msio2 -0.0685 -0.0234 T1oalo1 -0.3096 0.0184 T1oalo2 -0.0476 0.0286 T1malo1 0.2234 -0.1819 T1malo2 0.0094 -0.0656 T2oalo1 -0.2114 0.0205 T2oalo2 0.0356 -0.0044 T2malo1 -0.2799 -0.0488 T2malo2 0.0685 0.0234 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 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 M1nax1 -0.00264(12) 0.00167(19) M1nay1 0.0049(3) -0.0244(4) M1naz1 -0.0043(2) 0.0101(4) M1nax2 -0.00060(17) -0.00138(15) M1nay2 -0.0053(3) 0.0003(3) M1naz2 0.0027(2) -0.0004(2) M1cax1 -0.00264(12) 0.00167(19) M1cay1 0.0049(3) -0.0244(4) M1caz1 -0.0043(2) 0.0101(4) M1cax2 -0.00060(17) -0.00138(15) M1cay2 -0.0053(3) 0.0003(3) M1caz2 0.0027(2) -0.0004(2) M2cax1 -0.00384(11) 0.0007(2) M2cay1 -0.00100(8) -0.00524(15) M2caz1 0.00041(8) 0.00052(13) M2cax2 0.0009(2) -0.00002(18) M2cay2 0.00333(15) -0.00035(11) M2caz2 -0.00149(13) -0.00036(11) T1osix1 -0.00171(3) -0.00494(3) T1osiy1 0.001157(18) 0.008012(19) T1osiz1 0.002102(17) 0.001158(17) T1osix2 0.00016(6) -0.00097(6) T1osiy2 0.00074(3) 0.00008(3) T1osiz2 -0.00021(3) -0.00060(3) T1msix1 -0.00150(3) 0.00564(3) T1msiy1 -0.000406(18) 0.007674(18) T1msiz1 0.001974(16) -0.000926(16) T1msix2 0.00004(5) -0.00058(5) T1msiy2 0.00004(3) -0.00031(3) T1msiz2 -0.00028(3) -0.00026(3) T2osix1 -0.00341(3) 0.00181(3) T2osiy1 -0.001828(17) 0.004894(17) T2osiz1 0.000387(16) -0.001577(16) T2osix2 -0.00024(5) -0.00068(5) T2osiy2 -0.00007(3) -0.00002(3) T2osiz2 0.00028(3) -0.00078(3) T2msix1 -0.00124(3) 0.00386(3) T2msiy1 0.001601(17) -0.005934(17) T2msiz1 0.001338(16) -0.000044(16) T2msix2 -0.00062(5) -0.00085(5) T2msiy2 -0.00046(3) 0.00005(3) T2msiz2 -0.00001(3) -0.00012(3) T1oalx1 -0.00171(3) -0.00494(3) T1oaly1 0.001157(18) 0.008012(19) T1oalz1 0.002102(17) 0.001158(17) T1oalx2 0.00016(6) -0.00097(6) T1oaly2 0.00074(3) 0.00008(3) T1oalz2 -0.00021(3) -0.00060(3) T1malx1 -0.00150(3) 0.00564(3) T1maly1 -0.000406(18) 0.007674(18) T1malz1 0.001974(16) -0.000926(16) T1malx2 0.00004(5) -0.00058(5) T1maly2 0.00004(3) -0.00031(3) T1malz2 -0.00028(3) -0.00026(3) T2oalx1 -0.00341(3) 0.00181(3) T2oaly1 -0.001828(17) 0.004894(17) T2oalz1 0.000387(16) -0.001577(16) T2oalx2 -0.00024(5) -0.00068(5) T2oaly2 -0.00007(3) -0.00002(3) T2oalz2 0.00028(3) -0.00078(3) T2malx1 -0.00124(3) 0.00386(3) T2maly1 0.001601(17) -0.005934(17) T2malz1 0.001338(16) -0.000044(16) T2malx2 -0.00062(5) -0.00085(5) T2maly2 -0.00046(3) 0.00005(3) T2malz2 -0.00001(3) -0.00012(3) Oa1x1 -0.00546(8) -0.00191(8) Oa1y1 -0.00089(5) 0.01189(5) Oa1z1 -0.00077(4) 0.00155(4) Oa1x2 0.00158(13) -0.00149(13) Oa1y2 0.00071(7) -0.00074(7) Oa1z2 -0.00025(7) -0.00017(7) Oa2x1 -0.00260(7) -0.00364(7) Oa2y1 0.00067(4) 0.00682(4) Oa2z1 0.00027(4) -0.00006(4) Oa2x2 -0.00152(12) -0.00066(12) Oa2y2 -0.00022(6) 0.00012(6) Oa2z2 -0.00012(6) -0.00109(7) Obox1 -0.00592(8) 0.00343(8) Oboy1 -0.00089(4) -0.00522(4) Oboz1 0.00193(4) -0.00033(4) Obox2 0.00092(13) -0.00167(13) Oboy2 -0.00114(7) 0.00075(6) Oboz2 0.00033(7) -0.00141(7) Obmx1 -0.00135(8) 0.00906(8) Obmy1 -0.00096(5) -0.00099(5) Obmz1 0.00583(5) 0.00356(5) Obmx2 -0.00047(13) 0.00204(13) Obmy2 0.00071(7) -0.00081(7) Obmz2 -0.00113(7) 0.00127(7) Ocox1 0.00168(8) -0.00917(8) Ocoy1 0.00435(5) 0.00820(5) Ocoz1 0.00261(4) 0.00153(4) Ocox2 0.00095(12) -0.00094(13) Ocoy2 0.00149(7) -0.00013(7) Ocoz2 0.00017(7) -0.00095(7) Ocmx1 0.00005(8) 0.01118(8) Ocmy1 -0.00293(5) 0.01039(5) Ocmz1 0.00166(4) -0.00466(4) Ocmx2 -0.00167(13) -0.00102(13) Ocmy2 -0.00029(7) 0.00030(7) Ocmz2 -0.00065(7) -0.00011(7) Odox1 -0.00541(8) 0.00387(8) Odoy1 0.00108(4) -0.00835(4) Odoz1 -0.00151(4) 0.00002(4) Odox2 -0.00025(12) -0.00239(13) Odoy2 0.00001(6) 0.00038(7) Odoz2 0.00080(6) 0.00006(7) Odmx1 0.00498(8) 0.00139(8) Odmy1 0.00098(4) 0.00765(5) Odmz1 0.00184(4) -0.00124(4) Odmx2 -0.00025(13) -0.00041(13) Odmy2 -0.00037(7) -0.00062(7) Odmz2 -0.00009(7) -0.00116(7) 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 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 M1naU111 -0.0008(3) -0.0003(4) M1naU221 0.0002(16) -0.0300(13) M1naU331 -0.0007(8) -0.0120(11) M1naU121 0.0026(4) -0.0043(6) M1naU131 -0.0014(3) 0.0021(4) M1naU231 0.0019(10) 0.0162(10) M1naU112 0.0013(6) 0.0008(5) M1naU222 0.0038(13) 0.0082(16) M1naU332 -0.0029(10) 0.0016(10) M1naU122 -0.0050(6) -0.0029(6) M1naU132 0.0029(5) 0.0012(5) M1naU232 0.0031(8) -0.0038(10) M1caU111 -0.0008(3) -0.0003(4) M1caU221 0.0002(16) -0.0300(13) M1caU331 -0.0007(8) -0.0120(11) M1caU121 0.0026(4) -0.0043(6) M1caU131 -0.0014(3) 0.0021(4) M1caU231 0.0019(10) 0.0162(10) M1caU112 0.0013(6) 0.0008(5) M1caU222 0.0038(13) 0.0082(16) M1caU332 -0.0029(10) 0.0016(10) M1caU122 -0.0050(6) -0.0029(6) M1caU132 0.0029(5) 0.0012(5) M1caU232 0.0031(8) -0.0038(10) M2caU111 -0.0004(3) 0.0046(5) M2caU221 -0.0037(5) 0.0255(11) M2caU331 -0.0032(4) 0.0099(6) M2caU121 -0.0010(2) 0.0049(5) M2caU131 0.0009(2) -0.0002(4) M2caU231 0.0033(3) -0.0093(6) M2caU112 -0.0052(6) -0.0006(6) M2caU222 -0.0112(10) -0.0010(8) M2caU332 -0.0069(6) -0.0020(6) M2caU122 -0.0021(5) -0.0002(5) M2caU132 -0.0013(5) 0.0008(5) M2caU232 0.0040(6) 0.0027(5) T1osiU111 -0.00010(11) 0.00002(11) T1osiU221 0.00024(11) -0.00087(11) T1osiU331 -0.00094(10) -0.00004(10) T1osiU121 -0.00072(9) 0.00042(9) T1osiU131 -0.00006(9) 0.00003(9) T1osiU231 -0.00065(8) -0.00021(8) T1osiU112 0.0001(2) -0.0002(2) T1osiU222 0.00203(19) -0.00014(18) T1osiU332 0.00049(18) 0.00015(18) T1osiU122 -0.00050(16) 0.00004(16) T1osiU132 -0.00009(16) 0.00005(17) T1osiU232 0.00041(15) 0.00003(15) T1msiU111 0.00014(11) 0.00013(11) T1msiU221 -0.00053(11) 0.00136(11) T1msiU331 0.00015(9) 0.00033(9) T1msiU121 -0.00025(8) 0.00011(8) T1msiU131 0.00024(8) 0.00035(8) T1msiU231 -0.00018(8) 0.00014(8) T1msiU112 0.0002(2) 0.0001(2) T1msiU222 0.00214(18) -0.00047(18) T1msiU332 0.00006(18) -0.00037(18) T1msiU122 0.00075(15) -0.00009(15) T1msiU132 -0.00007(16) 0.00012(16) T1msiU232 -0.00027(14) 0.00009(14) T2osiU111 0.00018(10) -0.00047(10) T2osiU221 -0.00011(10) 0.00042(10) T2osiU331 0.00096(10) -0.00030(9) T2osiU121 -0.00008(8) -0.00036(8) T2osiU131 0.00013(8) -0.00002(8) T2osiU231 -0.00074(8) -0.00033(8) T2osiU112 0.0001(2) 0.0001(2) T2osiU222 0.00073(17) -0.00009(17) T2osiU332 0.00072(18) 0.00021(18) T2osiU122 -0.00013(15) 0.00011(15) T2osiU132 0.00018(16) 0.00034(16) T2osiU232 -0.00056(14) 0.00006(14) T2msiU111 0.00025(10) 0.00017(10) T2msiU221 -0.00072(10) -0.00055(10) T2msiU331 0.00017(10) 0.00041(9) T2msiU121 0.00061(8) 0.00021(8) T2msiU131 0.00002(9) 0.00031(8) T2msiU231 -0.00003(8) 0.00029(8) T2msiU112 0.0001(2) 0.0001(2) T2msiU222 0.00099(17) -0.00022(18) T2msiU332 -0.00005(18) -0.00006(18) T2msiU122 -0.00009(15) -0.00013(15) T2msiU132 -0.00010(16) 0.00017(16) T2msiU232 0.00014(14) -0.00023(14) T1oalU111 -0.00010(11) 0.00002(11) T1oalU221 0.00024(11) -0.00087(11) T1oalU331 -0.00094(10) -0.00004(10) T1oalU121 -0.00072(9) 0.00042(9) T1oalU131 -0.00006(9) 0.00003(9) T1oalU231 -0.00065(8) -0.00021(8) T1oalU112 0.0001(2) -0.0002(2) T1oalU222 0.00203(19) -0.00014(18) T1oalU332 0.00049(18) 0.00015(18) T1oalU122 -0.00050(16) 0.00004(16) T1oalU132 -0.00009(16) 0.00005(17) T1oalU232 0.00041(15) 0.00003(15) T1malU111 0.00014(11) 0.00013(11) T1malU221 -0.00053(11) 0.00136(11) T1malU331 0.00015(9) 0.00033(9) T1malU121 -0.00025(8) 0.00011(8) T1malU131 0.00024(8) 0.00035(8) T1malU231 -0.00018(8) 0.00014(8) T1malU112 0.0002(2) 0.0001(2) T1malU222 0.00214(18) -0.00047(18) T1malU332 0.00006(18) -0.00037(18) T1malU122 0.00075(15) -0.00009(15) T1malU132 -0.00007(16) 0.00012(16) T1malU232 -0.00027(14) 0.00009(14) T2oalU111 0.00018(10) -0.00047(10) T2oalU221 -0.00011(10) 0.00042(10) T2oalU331 0.00096(10) -0.00030(9) T2oalU121 -0.00008(8) -0.00036(8) T2oalU131 0.00013(8) -0.00002(8) T2oalU231 -0.00074(8) -0.00033(8) T2oalU112 0.0001(2) 0.0001(2) T2oalU222 0.00073(17) -0.00009(17) T2oalU332 0.00072(18) 0.00021(18) T2oalU122 -0.00013(15) 0.00011(15) T2oalU132 0.00018(16) 0.00034(16) T2oalU232 -0.00056(14) 0.00006(14) T2malU111 0.00025(10) 0.00017(10) T2malU221 -0.00072(10) -0.00055(10) T2malU331 0.00017(10) 0.00041(9) T2malU121 0.00061(8) 0.00021(8) T2malU131 0.00002(9) 0.00031(8) T2malU231 -0.00003(8) 0.00029(8) T2malU112 0.0001(2) 0.0001(2) T2malU222 0.00099(17) -0.00022(18) T2malU332 -0.00005(18) -0.00006(18) T2malU122 -0.00009(15) -0.00013(15) T2malU132 -0.00010(16) 0.00017(16) T2malU232 0.00014(14) -0.00023(14) Oa1U111 -0.0024(3) 0.0055(3) Oa1U221 -0.0041(3) 0.0026(3) Oa1U331 0.0002(3) 0.0011(3) Oa1U121 -0.0024(3) 0.0000(3) Oa1U131 -0.0008(3) 0.0019(2) Oa1U231 -0.0016(2) 0.0005(2) Oa1U112 0.0006(6) -0.0006(6) Oa1U222 0.0047(5) -0.0010(5) Oa1U332 -0.0004(5) -0.0001(5) Oa1U122 0.0011(4) -0.0004(4) Oa1U132 -0.0002(4) -0.0002(5) Oa1U232 0.0012(4) -0.0002(4) Oa2U111 -0.0001(3) -0.0011(3) Oa2U221 0.0000(3) 0.0011(3) Oa2U331 0.0005(2) -0.0001(3) Oa2U121 -0.0020(2) -0.0005(2) Oa2U131 0.0003(2) -0.0003(2) Oa2U231 -0.0017(2) 0.0001(2) Oa2U112 0.0003(5) 0.0000(5) Oa2U222 0.0010(4) 0.0004(4) Oa2U332 0.0004(5) -0.0004(5) Oa2U122 0.0002(4) 0.0003(4) Oa2U132 0.0003(4) -0.0001(4) Oa2U232 0.0000(4) 0.0003(4) OboU111 -0.0003(3) -0.0002(3) OboU221 -0.0009(3) -0.0002(3) OboU331 0.0023(3) -0.0007(3) OboU121 0.0020(2) -0.0002(2) OboU131 0.0009(2) 0.0001(2) OboU231 0.0009(2) 0.0000(2) OboU112 -0.0005(6) 0.0011(6) OboU222 0.0012(5) 0.0000(5) OboU332 0.0000(5) 0.0014(5) OboU122 -0.0008(4) 0.0002(4) OboU132 -0.0002(5) 0.0016(5) OboU232 -0.0007(4) -0.0001(4) ObmU111 0.0026(3) 0.0016(3) ObmU221 -0.0016(3) 0.0018(3) ObmU331 0.0003(3) 0.0069(3) ObmU121 -0.0008(2) 0.0019(3) ObmU131 0.0023(3) 0.0048(3) ObmU231 0.0003(3) 0.0015(3) ObmU112 0.0004(6) -0.0005(6) ObmU222 -0.0006(5) -0.0013(5) ObmU332 0.0020(6) -0.0019(6) ObmU122 -0.0006(4) 0.0008(4) ObmU132 0.0008(5) -0.0008(5) ObmU232 -0.0011(4) 0.0022(4) OcoU111 0.0010(3) 0.0007(3) OcoU221 0.0020(3) -0.0027(3) OcoU331 0.0004(3) -0.0004(3) OcoU121 0.0008(2) 0.0011(2) OcoU131 0.0014(2) -0.0005(2) OcoU231 -0.0003(2) -0.0005(2) OcoU112 0.0002(6) 0.0005(5) OcoU222 0.0006(5) 0.0003(5) OcoU332 0.0001(5) 0.0006(5) OcoU122 -0.0010(4) 0.0008(4) OcoU132 -0.0003(4) 0.0000(4) OcoU232 -0.0005(4) 0.0009(4) OcmU111 -0.0026(3) 0.0013(3) OcmU221 0.0028(3) 0.0014(3) OcmU331 -0.0006(3) -0.0001(3) OcmU121 0.0009(3) 0.0012(3) OcmU131 -0.0004(2) -0.0002(2) OcmU231 0.0005(2) 0.0002(2) OcmU112 0.0015(5) 0.0007(6) OcmU222 0.0029(5) 0.0004(5) OcmU332 0.0003(5) -0.0012(5) OcmU122 0.0016(4) 0.0007(4) OcmU132 -0.0011(4) 0.0005(4) OcmU232 -0.0015(4) 0.0014(4) OdoU111 -0.0004(3) -0.0001(3) OdoU221 -0.0010(3) 0.0006(3) OdoU331 -0.0006(3) -0.0001(3) OdoU121 0.0013(2) -0.0008(2) OdoU131 -0.0010(2) -0.0002(2) OdoU231 -0.0001(2) 0.0006(2) OdoU112 -0.0004(6) -0.0010(5) OdoU222 0.0015(5) -0.0008(5) OdoU332 0.0004(5) 0.0001(5) OdoU122 0.0001(4) 0.0003(4) OdoU132 -0.0005(4) 0.0006(4) OdoU232 0.0004(4) -0.0002(4) OdmU111 0.0002(3) 0.0021(3) OdmU221 -0.0017(3) 0.0001(3) OdmU331 -0.0001(3) 0.0007(3) OdmU121 -0.0008(2) 0.0001(2) OdmU131 -0.0006(2) -0.0009(2) OdmU231 -0.0013(2) -0.0009(2) OdmU112 0.0000(6) 0.0004(6) OdmU222 0.0026(5) 0.0001(5) OdmU332 0.0004(5) -0.0009(5) OdmU122 0.0002(4) 0.0001(4) OdmU132 -0.0001(4) 0.0000(4) OdmU232 -0.0007(4) 0.0002(4) #======================================================================= data_XI_H4-04-2 _database_code_depnum_ccdc_archive 'CCDC 1565012' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral andesine _chemical_formula_analytical 'An44 Ab53.5 Or2.5' _chemical_formula_sum 'Ca0.44 Na0.535 K0.025 Si2.56 Al1.44 O8' _chemical_formula_weight 269.66 _chemical_compound_source 'Chengde, Hebei Province, China' #======================================================================= # 6. CRYSTAL DATA _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 8.16350(10) _cell_length_b 12.84840(10) _cell_length_c 14.2250(2) _cell_angle_alpha 93.6296(5) _cell_angle_beta 116.3242(7) _cell_angle_gamma 89.6408(13) _cell_volume 1334.23(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.07452(9) 0.04090(9) -0.25442(8) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.6849 _exptl_crystal_F_000 1070 _exptl_absorpt_coefficient_mu 1.223 #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 40766 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 30.53 _diffrn_reflns_theta_full 30.53 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.063 _diffrn_reflns_av_unetI/netI 0.0183 _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 #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 10167 _reflns_number_gt 4959 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0257 _refine_ls_wR_factor_gt 0.0806 _refine_ls_R_factor_all 0.0512 _refine_ls_wR_factor_ref 0.0860 _refine_ls_goodness_of_fit_ref 1.01 _refine_ls_goodness_of_fit_gt 1.40 _refine_ls_number_reflns 10167 _refine_ls_number_parameters 640 _refine_ls_number_restraints 0 _refine_ls_number_constraints 297 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)' _refine_ls_shift/su_max 0.0450 _refine_ls_shift/su_mean 0.0022 _refine_ls_extinction_method 'none' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all _reflns_class_R_factor_gt a 'a-reflections' 0.026 0.024 e 'e-reflections' 0.047 0.027 f 'f-reflections' 0.322 0.072 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' K 0.2009 0.2494 '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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.26792(14) -0.0132(3) 0.0797(3) Uani 0.0245(5) 8 0.535 d . . . M1ca Ca 0.26792(14) -0.0132(3) 0.0797(3) Uani 0.0245(5) 8 0.128(8) d . . . M2k K 0.27018(17) 0.02671(16) 0.04989(12) Uani 0.0227(5) 8 0.025 d . . . M2ca Ca 0.27018(17) 0.02671(16) 0.04989(12) Uani 0.0227(5) 8 0.312(8) d . . . T1osi Si 0.49351(3) 0.335155(17) -0.106599(16) Uani 0.00796(8) 8 0.3697 d . . . T1msi Si 0.50316(3) 0.317826(16) 0.116186(16) Uani 0.00780(7) 8 0.7332 d . . . T2osi Si 0.68626(3) 0.109207(16) 0.158054(16) Uani 0.00761(7) 8 0.745 d . . . T2msi Si 0.18128(3) 0.379655(16) 0.178578(16) Uani 0.00757(7) 8 0.7121 d . . . T1oal Al 0.49351(3) 0.335155(17) -0.106599(16) Uani 0.00796(8) 8 0.6303 d . . . T1mal Al 0.50316(3) 0.317826(16) 0.116186(16) Uani 0.00780(7) 8 0.2668 d . . . T2oal Al 0.68626(3) 0.109207(16) 0.158054(16) Uani 0.00761(7) 8 0.255 d . . . T2mal Al 0.18128(3) 0.379655(16) 0.178578(16) Uani 0.00757(7) 8 0.2879 d . . . Oa1 O 0.49711(8) 0.37074(5) 0.01161(4) Uani 0.0160(2) 8 1 d . . . Oa2 O 0.58224(7) -0.00667(4) 0.13907(4) Uani 0.01091(18) 8 1 d . . . Obo O 0.81214(8) 0.10569(5) 0.09450(5) Uani 0.0141(2) 8 1 d . . . Obm O 0.31664(8) 0.35256(5) 0.12342(5) Uani 0.0192(2) 8 1 d . . . Oco O 0.48682(8) 0.20668(5) -0.13918(4) Uani 0.0142(2) 8 1 d . . . Ocm O 0.51567(8) 0.18944(5) 0.10814(4) Uani 0.0154(2) 8 1 d . . . Odo O 0.30020(8) 0.39228(5) 0.30770(4) Uani 0.01350(19) 8 1 d . . . Odm O 0.68928(8) 0.36721(5) 0.21618(5) Uani 0.0155(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 0.0052(3) 0.0448(10) 0.0175(8) -0.0019(3) 0.0024(3) -0.0203(7) M1ca Ca 0.0052(3) 0.0448(10) 0.0175(8) -0.0019(3) 0.0024(3) -0.0203(7) M2k K 0.0117(4) 0.0319(10) 0.0172(6) 0.0061(4) 0.0014(3) -0.0099(6) M2ca Ca 0.0117(4) 0.0319(10) 0.0172(6) 0.0061(4) 0.0014(3) -0.0099(6) T1osi Si 0.00694(10) 0.01101(11) 0.00530(10) -0.00089(8) 0.00208(8) 0.00102(8) T1msi Si 0.00694(10) 0.01105(11) 0.00479(10) 0.00351(7) 0.00209(7) 0.00054(7) T2osi Si 0.00656(10) 0.00807(10) 0.00696(10) 0.00103(7) 0.00195(8) 0.00000(7) T2msi Si 0.00648(10) 0.00884(10) 0.00648(10) 0.00090(7) 0.00197(8) 0.00119(7) T1oal Al 0.00694(10) 0.01101(11) 0.00530(10) -0.00089(8) 0.00208(8) 0.00102(8) T1mal Al 0.00694(10) 0.01105(11) 0.00479(10) 0.00351(7) 0.00209(7) 0.00054(7) T2oal Al 0.00656(10) 0.00807(10) 0.00696(10) 0.00103(7) 0.00195(8) 0.00000(7) T2mal Al 0.00648(10) 0.00884(10) 0.00648(10) 0.00090(7) 0.00197(8) 0.00119(7) Oa1 O 0.0211(3) 0.0210(3) 0.0083(3) 0.0026(2) 0.0084(2) 0.0035(2) Oa2 O 0.0110(2) 0.0114(3) 0.0092(2) 0.00058(19) 0.0033(2) 0.0017(2) Obo O 0.0136(3) 0.0143(3) 0.0163(3) -0.0004(2) 0.0084(2) 0.0000(2) Obm O 0.0146(3) 0.0199(3) 0.0267(3) 0.0016(2) 0.0129(3) -0.0024(3) Oco O 0.0126(3) 0.0179(3) 0.0114(3) -0.0014(2) 0.0045(2) 0.0012(2) Ocm O 0.0129(3) 0.0176(3) 0.0110(3) 0.0056(2) 0.0016(2) -0.0023(2) Odo O 0.0127(3) 0.0146(3) 0.0087(3) -0.0005(2) 0.0006(2) 0.0014(2) Odm O 0.0126(3) 0.0156(3) 0.0111(3) 0.0018(2) -0.0009(2) -0.0017(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 0.535 M1ca 0.128(8) M2k 0.025 M2ca 0.312(8) T1osi 0.3697 T1msi 0.7331 T2osi 0.745 T2msi 0.7121 T1oal 0.6303 T1mal 0.2669 T2oal 0.255 T2mal 0.2879 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 M2ko1 M2k 1 M2ko2 M2k 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 -0.0357(17) 0.0572(19) M1nao2 -0.053(3) 0.032(3) M1cao1 -0.050(6) 0.019(15) M1cao2 -0.030(10) -0.004(7) M2ko1 0 0 M2ko2 0 0 M2cao1 0.090(6) -0.071(15) M2cao2 0.086(10) -0.017(7) T1osio1 0.325 -0.0267 T1osio2 0.0494 -0.0329 T1msio1 -0.237 0.1968 T1msio2 -0.0166 0.0686 T2osio1 0.2198 -0.0198 T2osio2 -0.0401 0.0061 T2msio1 0.2902 0.0604 T2msio2 -0.072 -0.0275 T1oalo1 -0.325 0.0267 T1oalo2 -0.0494 0.0329 T1malo1 0.237 -0.1968 T1malo2 0.0166 -0.0686 T2oalo1 -0.2198 0.0198 T2oalo2 0.0401 -0.0061 T2malo1 -0.2902 -0.0604 T2malo2 0.072 0.0275 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 M2k x 1 M2cay1 M2k y 1 M2caz1 M2k z 1 M2cax2 M2k x 2 M2cay2 M2k y 2 M2caz2 M2k z 2 M2kx1 M2ca x 1 M2ky1 M2ca y 1 M2kz1 M2ca z 1 M2kx2 M2ca x 2 M2ky2 M2ca y 2 M2kz2 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 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 M1nax1 -0.00249(14) 0.0004(2) M1nay1 0.0037(4) -0.0258(6) M1naz1 -0.0038(3) 0.0105(6) M1nax2 -0.00140(20) -0.00161(17) M1nay2 -0.0058(4) 0.0013(4) M1naz2 0.0030(4) -0.0009(3) M1cax1 -0.00249(14) 0.0004(2) M1cay1 0.0037(4) -0.0258(6) M1caz1 -0.0038(3) 0.0105(6) M1cax2 -0.00140(20) -0.00161(17) M1cay2 -0.0058(4) 0.0013(4) M1caz2 0.0030(4) -0.0009(3) M2cax1 -0.00406(13) 0.0007(3) M2cay1 -0.00125(12) -0.0075(3) M2caz1 0.00074(12) 0.0018(2) M2cax2 0.0020(3) 0.0001(2) M2cay2 0.0046(2) -0.00022(16) M2caz2 -0.00186(18) -0.00058(15) M2kx1 -0.00406(13) 0.0007(3) M2ky1 -0.00125(12) -0.0075(3) M2kz1 0.00074(12) 0.0018(2) M2kx2 0.0020(3) 0.0001(2) M2ky2 0.0046(2) -0.00022(16) M2kz2 -0.00186(18) -0.00058(15) T1osix1 -0.00183(3) -0.00567(3) T1osiy1 0.00118(2) 0.00863(2) T1osiz1 0.002289(19) 0.001064(19) T1osix2 0.00017(6) -0.00133(6) T1osiy2 0.00086(4) 0.00017(4) T1osiz2 -0.00028(4) -0.00063(4) T1msix1 -0.00165(3) 0.00587(3) T1msiy1 -0.00053(2) 0.00807(2) T1msiz1 0.002128(18) -0.001049(18) T1msix2 -0.00002(6) -0.00074(6) T1msiy2 0.00005(4) -0.00026(4) T1msiz2 -0.00031(4) -0.00022(4) T2osix1 -0.00353(3) 0.00185(3) T2osiy1 -0.001932(19) 0.005205(19) T2osiz1 0.000571(18) -0.001652(18) T2osix2 -0.00048(6) -0.00086(6) T2osiy2 -0.00009(4) 0.00004(3) T2osiz2 0.00029(4) -0.00077(4) T2msix1 -0.00146(3) 0.00434(3) T2msiy1 0.00172(2) -0.00641(2) T2msiz1 0.001569(18) 0.000017(19) T2msix2 -0.00075(6) -0.00102(6) T2msiy2 -0.00046(4) 0.00015(4) T2msiz2 0.00004(4) -0.00009(4) T1oalx1 -0.00183(3) -0.00567(3) T1oaly1 0.00118(2) 0.00863(2) T1oalz1 0.002289(19) 0.001064(19) T1oalx2 0.00017(6) -0.00133(6) T1oaly2 0.00086(4) 0.00017(4) T1oalz2 -0.00028(4) -0.00063(4) T1malx1 -0.00165(3) 0.00587(3) T1maly1 -0.00053(2) 0.00807(2) T1malz1 0.002128(18) -0.001049(18) T1malx2 -0.00002(6) -0.00074(6) T1maly2 0.00005(4) -0.00026(4) T1malz2 -0.00031(4) -0.00022(4) T2oalx1 -0.00353(3) 0.00185(3) T2oaly1 -0.001932(19) 0.005205(19) T2oalz1 0.000571(18) -0.001652(18) T2oalx2 -0.00048(6) -0.00086(6) T2oaly2 -0.00009(4) 0.00004(3) T2oalz2 0.00029(4) -0.00077(4) T2malx1 -0.00146(3) 0.00434(3) T2maly1 0.00172(2) -0.00641(2) T2malz1 0.001569(18) 0.000017(19) T2malx2 -0.00075(6) -0.00102(6) T2maly2 -0.00046(4) 0.00015(4) T2malz2 0.00004(4) -0.00009(4) Oa1x1 -0.00633(9) -0.00236(9) Oa1y1 -0.00103(6) 0.01249(6) Oa1z1 -0.00094(5) 0.00158(5) Oa1x2 0.00171(16) -0.00169(15) Oa1y2 0.00081(9) -0.00073(9) Oa1z2 -0.00032(8) -0.00013(9) Oa2x1 -0.00264(8) -0.00432(8) Oa2y1 0.00064(5) 0.00735(5) Oa2z1 0.00043(4) -0.00026(4) Oa2x2 -0.00197(14) -0.00093(14) Oa2y2 -0.00019(8) 0.00016(8) Oa2z2 -0.00005(8) -0.00120(8) Obox1 -0.00593(8) 0.00392(8) Oboy1 -0.00103(5) -0.00560(5) Oboz1 0.00228(5) -0.00012(5) Obox2 0.00084(15) -0.00200(15) Oboy2 -0.00129(8) 0.00099(8) Oboz2 0.00028(9) -0.00144(9) Obmx1 -0.00114(9) 0.00952(9) Obmy1 -0.00115(5) -0.00122(5) Obmz1 0.00667(5) 0.00353(5) Obmx2 -0.00060(15) 0.00208(15) Obmy2 0.00097(9) -0.00090(9) Obmz2 -0.00115(9) 0.00150(9) Ocox1 0.00162(8) -0.01002(8) Ocoy1 0.00455(5) 0.00879(5) Ocoz1 0.00296(5) 0.00143(5) Ocox2 0.00092(14) -0.00116(15) Ocoy2 0.00170(9) -0.00012(8) Ocoz2 0.00017(9) -0.00102(8) Ocmx1 0.00019(9) 0.01171(8) Ocmy1 -0.00314(5) 0.01096(5) Ocmz1 0.00180(5) -0.00503(5) Ocmx2 -0.00196(15) -0.00113(15) Ocmy2 -0.00032(9) 0.00041(9) Ocmz2 -0.00084(9) 0.00001(9) Odox1 -0.00611(8) 0.00469(8) Odoy1 0.00130(5) -0.00908(5) Odoz1 -0.00136(5) -0.00004(5) Odox2 -0.00029(14) -0.00273(15) Odoy2 0.00013(8) 0.00059(9) Odoz2 0.00096(8) 0.00002(9) Odmx1 0.00545(8) 0.00104(8) Odmy1 0.00099(5) 0.00798(5) Odmz1 0.00171(5) -0.00126(5) Odmx2 -0.00013(14) -0.00062(15) Odmy2 -0.00038(8) -0.00056(9) Odmz2 -0.00022(9) -0.00124(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 M2kU111 M2k U11 1 M2kU221 M2k U22 1 M2kU331 M2k U33 1 M2kU121 M2k U12 1 M2kU131 M2k U13 1 M2kU231 M2k U23 1 M2kU112 M2k U11 2 M2kU222 M2k U22 2 M2kU332 M2k U33 2 M2kU122 M2k U12 2 M2kU132 M2k U13 2 M2kU232 M2k 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 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 M1naU111 -0.0003(3) -0.0023(4) M1naU221 -0.0029(19) -0.0223(15) M1naU331 -0.0008(10) -0.0095(15) M1naU121 0.0023(5) -0.0059(6) M1naU131 -0.0008(4) 0.0023(4) M1naU231 0.0029(12) 0.0110(12) M1naU112 0.0012(6) 0.0000(5) M1naU222 0.0109(16) 0.0115(19) M1naU332 -0.0003(13) 0.0025(12) M1naU122 -0.0064(6) -0.0023(6) M1naU132 0.0037(5) 0.0003(5) M1naU232 -0.0004(11) -0.0052(13) M1caU111 -0.0003(3) -0.0023(4) M1caU221 -0.0029(19) -0.0223(15) M1caU331 -0.0008(10) -0.0095(15) M1caU121 0.0023(5) -0.0059(6) M1caU131 -0.0008(4) 0.0023(4) M1caU231 0.0029(12) 0.0110(12) M1caU112 0.0012(6) 0.0000(5) M1caU222 0.0109(16) 0.0115(19) M1caU332 -0.0003(13) 0.0025(12) M1caU122 -0.0064(6) -0.0023(6) M1caU132 0.0037(5) 0.0003(5) M1caU232 -0.0004(11) -0.0052(13) M2kU111 -0.0008(3) 0.0076(6) M2kU221 -0.0046(7) 0.0332(17) M2kU331 -0.0036(5) 0.0151(10) M2kU121 -0.0009(3) 0.0059(6) M2kU131 0.0008(3) 0.0011(5) M2kU231 0.0040(4) -0.0135(10) M2kU112 -0.0082(7) -0.0002(7) M2kU222 -0.0161(14) -0.0049(11) M2kU332 -0.0099(9) -0.0042(8) M2kU122 -0.0024(6) 0.0000(6) M2kU132 -0.0014(6) 0.0008(5) M2kU232 0.0060(8) 0.0042(7) M2caU111 -0.0008(3) 0.0076(6) M2caU221 -0.0046(7) 0.0332(17) M2caU331 -0.0036(5) 0.0151(10) M2caU121 -0.0009(3) 0.0059(6) M2caU131 0.0008(3) 0.0011(5) M2caU231 0.0040(4) -0.0135(10) M2caU112 -0.0082(7) -0.0002(7) M2caU222 -0.0161(14) -0.0049(11) M2caU332 -0.0099(9) -0.0042(8) M2caU122 -0.0024(6) 0.0000(6) M2caU132 -0.0014(6) 0.0008(5) M2caU232 0.0060(8) 0.0042(7) T1osiU111 0.00021(11) 0.00004(11) T1osiU221 0.00091(13) -0.00058(13) T1osiU331 -0.00092(12) 0.00013(12) T1osiU121 -0.00103(10) 0.00068(10) T1osiU131 0.00008(9) 0.00015(9) T1osiU231 -0.00061(10) -0.00008(10) T1osiU112 0.0001(2) -0.0005(2) T1osiU222 0.0025(2) -0.0005(2) T1osiU332 0.0006(2) 0.0001(2) T1osiU122 -0.00078(18) 0.00015(18) T1osiU132 -0.00021(18) 0.00004(19) T1osiU232 0.00051(19) -0.00005(19) T1msiU111 0.00023(11) 0.00029(11) T1msiU221 -0.00062(13) 0.00160(12) T1msiU331 0.00013(11) 0.00031(11) T1msiU121 -0.00039(9) 0.00030(9) T1msiU131 0.00040(9) 0.00044(9) T1msiU231 -0.00008(9) 0.00020(9) T1msiU112 0.0002(2) 0.0002(2) T1msiU222 0.0028(2) -0.0004(2) T1msiU332 0.0001(2) -0.0003(2) T1msiU122 0.00090(18) -0.00012(18) T1msiU132 -0.00013(18) 0.00020(18) T1msiU232 -0.00033(18) -0.00010(18) T2osiU111 0.00029(11) -0.00073(10) T2osiU221 -0.00009(12) 0.00028(12) T2osiU331 0.00122(11) -0.00027(11) T2osiU121 -0.00017(9) -0.00047(9) T2osiU131 0.00014(9) 0.00004(9) T2osiU231 -0.00089(9) -0.00028(9) T2osiU112 -0.0002(2) 0.0002(2) T2osiU222 0.0011(2) 0.0002(2) T2osiU332 0.0008(2) 0.0000(2) T2osiU122 -0.00005(18) 0.00030(18) T2osiU132 0.00010(18) 0.00029(18) T2osiU232 -0.00076(18) 0.00017(18) T2msiU111 0.00025(11) 0.00048(10) T2msiU221 -0.00093(12) -0.00022(12) T2msiU331 0.00000(11) 0.00048(11) T2msiU121 0.00081(9) 0.00045(9) T2msiU131 -0.00001(9) 0.00035(9) T2msiU231 -0.00008(9) 0.00038(9) T2msiU112 -0.0001(2) 0.0002(2) T2msiU222 0.0015(2) -0.0001(2) T2msiU332 -0.0001(2) 0.0000(2) T2msiU122 -0.00058(18) 0.00015(18) T2msiU132 -0.00027(18) 0.00021(18) T2msiU232 -0.00001(18) -0.00009(18) T1oalU111 0.00021(11) 0.00004(11) T1oalU221 0.00091(13) -0.00058(13) T1oalU331 -0.00092(12) 0.00013(12) T1oalU121 -0.00103(10) 0.00068(10) T1oalU131 0.00008(9) 0.00015(9) T1oalU231 -0.00061(10) -0.00008(10) T1oalU112 0.0001(2) -0.0005(2) T1oalU222 0.0025(2) -0.0005(2) T1oalU332 0.0006(2) 0.0001(2) T1oalU122 -0.00078(18) 0.00015(18) T1oalU132 -0.00021(18) 0.00004(19) T1oalU232 0.00051(19) -0.00005(19) T1malU111 0.00023(11) 0.00029(11) T1malU221 -0.00062(13) 0.00160(12) T1malU331 0.00013(11) 0.00031(11) T1malU121 -0.00039(9) 0.00030(9) T1malU131 0.00040(9) 0.00044(9) T1malU231 -0.00008(9) 0.00020(9) T1malU112 0.0002(2) 0.0002(2) T1malU222 0.0028(2) -0.0004(2) T1malU332 0.0001(2) -0.0003(2) T1malU122 0.00090(18) -0.00012(18) T1malU132 -0.00013(18) 0.00020(18) T1malU232 -0.00033(18) -0.00010(18) T2oalU111 0.00029(11) -0.00073(10) T2oalU221 -0.00009(12) 0.00028(12) T2oalU331 0.00122(11) -0.00027(11) T2oalU121 -0.00017(9) -0.00047(9) T2oalU131 0.00014(9) 0.00004(9) T2oalU231 -0.00089(9) -0.00028(9) T2oalU112 -0.0002(2) 0.0002(2) T2oalU222 0.0011(2) 0.0002(2) T2oalU332 0.0008(2) 0.0000(2) T2oalU122 -0.00005(18) 0.00030(18) T2oalU132 0.00010(18) 0.00029(18) T2oalU232 -0.00076(18) 0.00017(18) T2malU111 0.00025(11) 0.00048(10) T2malU221 -0.00093(12) -0.00022(12) T2malU331 0.00000(11) 0.00048(11) T2malU121 0.00081(9) 0.00045(9) T2malU131 -0.00001(9) 0.00035(9) T2malU231 -0.00008(9) 0.00038(9) T2malU112 -0.0001(2) 0.0002(2) T2malU222 0.0015(2) -0.0001(2) T2malU332 -0.0001(2) 0.0000(2) T2malU122 -0.00058(18) 0.00015(18) T2malU132 -0.00027(18) 0.00021(18) T2malU232 -0.00001(18) -0.00009(18) Oa1U111 -0.0030(4) 0.0065(3) Oa1U221 -0.0039(4) 0.0025(4) Oa1U331 0.0005(3) 0.0005(3) Oa1U121 -0.0036(3) 0.0005(3) Oa1U131 -0.0007(3) 0.0021(3) Oa1U231 -0.0019(3) 0.0005(3) Oa1U112 0.0002(6) -0.0011(7) Oa1U222 0.0065(6) -0.0008(6) Oa1U332 -0.0003(6) -0.0002(6) Oa1U122 0.0008(5) -0.0002(5) Oa1U132 -0.0005(5) -0.0002(5) Oa1U232 0.0020(5) -0.0007(5) Oa2U111 0.0002(3) -0.0022(3) Oa2U221 0.0001(3) 0.0007(3) Oa2U331 0.0002(3) 0.0002(3) Oa2U121 -0.0023(2) -0.0004(2) Oa2U131 0.0002(2) -0.0004(2) Oa2U231 -0.0020(2) 0.0003(2) Oa2U112 -0.0002(6) -0.0006(6) Oa2U222 0.0017(6) 0.0008(6) Oa2U332 0.0002(6) -0.0006(6) Oa2U122 0.0000(4) 0.0003(5) Oa2U132 0.0002(5) -0.0006(5) Oa2U232 -0.0002(5) 0.0003(5) OboU111 -0.0003(3) 0.0005(3) OboU221 -0.0015(3) -0.0002(3) OboU331 0.0024(3) 0.0001(3) OboU121 0.0025(3) 0.0003(2) OboU131 0.0008(3) 0.0011(3) OboU231 0.0011(3) 0.0005(3) OboU112 -0.0009(6) 0.0012(6) OboU222 0.0016(6) 0.0000(6) OboU332 0.0003(6) 0.0020(6) OboU122 -0.0019(5) 0.0002(5) OboU132 -0.0005(5) 0.0021(5) OboU232 -0.0010(5) -0.0005(5) ObmU111 0.0025(3) 0.0022(3) ObmU221 -0.0021(4) 0.0026(4) ObmU331 0.0000(4) 0.0076(4) ObmU121 -0.0005(3) 0.0018(3) ObmU131 0.0024(3) 0.0053(3) ObmU231 0.0010(3) 0.0011(3) ObmU112 -0.0003(7) -0.0004(6) ObmU222 -0.0010(7) -0.0018(7) ObmU332 0.0025(7) -0.0024(7) ObmU122 -0.0004(5) 0.0011(5) ObmU132 0.0002(5) -0.0009(5) ObmU232 -0.0012(6) 0.0029(6) OcoU111 0.0014(3) 0.0006(3) OcoU221 0.0030(4) -0.0023(4) OcoU331 0.0003(3) -0.0008(3) OcoU121 0.0008(3) 0.0018(3) OcoU131 0.0017(3) -0.0006(3) OcoU231 0.0001(3) -0.0001(3) OcoU112 0.0009(6) 0.0005(6) OcoU222 0.0015(6) -0.0002(6) OcoU332 -0.0005(6) 0.0010(6) OcoU122 -0.0018(5) 0.0012(5) OcoU132 -0.0005(5) 0.0001(5) OcoU232 -0.0009(5) 0.0016(5) OcmU111 -0.0033(3) 0.0012(3) OcmU221 0.0027(4) 0.0013(4) OcmU331 -0.0007(3) 0.0002(3) OcmU121 0.0006(3) 0.0014(3) OcmU131 -0.0002(3) -0.0007(3) OcmU231 0.0008(3) -0.0001(3) OcmU112 0.0022(6) 0.0011(6) OcmU222 0.0030(6) -0.0005(6) OcmU332 0.0006(6) -0.0003(6) OcmU122 0.0025(5) 0.0007(5) OcmU132 -0.0010(5) 0.0010(5) OcmU232 -0.0019(5) 0.0013(5) OdoU111 -0.0009(3) 0.0004(3) OdoU221 -0.0018(4) 0.0012(3) OdoU331 -0.0007(3) 0.0000(3) OdoU121 0.0022(3) -0.0012(3) OdoU131 -0.0009(2) -0.0005(2) OdoU231 -0.0002(3) 0.0010(3) OdoU112 -0.0001(6) -0.0009(6) OdoU222 0.0019(6) -0.0017(6) OdoU332 0.0005(6) 0.0001(6) OdoU122 -0.0005(5) 0.0006(5) OdoU132 -0.0002(5) 0.0009(5) OdoU232 -0.0004(5) -0.0008(5) OdmU111 0.0001(3) 0.0026(3) OdmU221 -0.0016(4) 0.0001(3) OdmU331 0.0004(3) 0.0008(3) OdmU121 -0.0008(3) -0.0001(3) OdmU131 -0.0003(3) -0.0008(3) OdmU231 -0.0016(3) -0.0006(3) OdmU112 -0.0005(6) 0.0008(6) OdmU222 0.0027(6) -0.0002(6) OdmU332 0.0006(6) -0.0012(6) OdmU122 0.0000(5) 0.0002(5) OdmU132 0.0000(5) 0.0003(5) OdmU232 -0.0010(5) -0.0001(5) #======================================================================= data_XII_91413b _database_code_depnum_ccdc_archive 'CCDC 1565013' #======================================================================= # 5. CHEMICAL DATA _chemical_name_mineral andesine _chemical_formula_analytical 'An49 Ab51' _chemical_formula_sum 'Ca0.49 Na0.51 Si2.51 Al1.49 O8' _chemical_formula_weight 270.06 _chemical_compound_source 'Stirling Hill, Broken Hill, New South Wales' #======================================================================= # 6. CRYSTAL DATA _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 8.1571(2) _cell_length_b 12.84730(10) _cell_length_c 14.2116(2) _cell_angle_alpha 93.6714(8) _cell_angle_beta 116.2516(10) _cell_angle_gamma 89.913(2) _cell_volume 1332.38(4) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.06648(7) 0.05366(7) -0.22840(7) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.6925 _exptl_crystal_F_000 1070 _exptl_absorpt_coefficient_mu 1.243 #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_source 'Mo Incoatec IuS 3.0 microfocus 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 39854 _diffrn_reflns_theta_min 1.94 _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 0.0602 _diffrn_reflns_av_unetI/netI 0.0122 _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 #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 10110 _reflns_number_gt 6022 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0297 _refine_ls_wR_factor_gt 0.0940 _refine_ls_R_factor_all 0.0459 _refine_ls_wR_factor_ref 0.0986 _refine_ls_goodness_of_fit_ref 1.32 _refine_ls_goodness_of_fit_gt 1.66 _refine_ls_number_reflns 10110 _refine_ls_number_parameters 640 _refine_ls_number_restraints 0 _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 0.0445 _refine_ls_shift/su_mean 0.0026 _refine_ls_extinction_method 'none' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all _reflns_class_R_factor_gt a 'a-reflections' 0.027 0.026 e 'e-reflections' 0.042 0.029 f 'f-reflections' 0.228 0.097 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' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.26694(12) -0.0131(3) 0.0809(2) Uani 0.0264(5) 8 0.51 d . . . M1ca Ca 0.26694(12) -0.0131(3) 0.0809(2) Uani 0.0264(5) 8 0.124(5) d . . . M2ca Ca 0.27129(11) 0.02957(7) 0.04822(7) Uani 0.0183(3) 8 0.366(5) d . . . T1osi Si 0.49368(3) 0.336221(17) -0.106816(17) Uani 0.00789(8) 8 0.4162 d . . . T1msi Si 0.50304(3) 0.317329(16) 0.115940(16) Uani 0.00785(8) 8 0.7033 d . . . T2osi Si 0.68538(3) 0.108696(16) 0.157902(17) Uani 0.00779(8) 8 0.7199 d . . . T2msi Si 0.18069(3) 0.379129(16) 0.178618(17) Uani 0.00758(8) 8 0.6707 d . . . T1oal Al 0.49368(3) 0.336221(17) -0.106816(17) Uani 0.00789(8) 8 0.5838 d . . . T1mal Al 0.50304(3) 0.317329(16) 0.115940(16) Uani 0.00785(8) 8 0.2967 d . . . T2oal Al 0.68538(3) 0.108696(16) 0.157902(17) Uani 0.00779(8) 8 0.2801 d . . . T2mal Al 0.18069(3) 0.379129(16) 0.178618(17) Uani 0.00758(8) 8 0.3293 d . . . Odm O 0.68988(9) 0.36687(5) 0.21624(5) Uani 0.0165(2) 8 1 d . . . Oa2 O 0.58030(8) -0.00760(4) 0.13875(4) Uani 0.0106(2) 8 1 d . . . Odo O 0.30090(8) 0.39270(5) 0.30826(5) Uani 0.0136(2) 8 1 d . . . Oa1 O 0.49744(9) 0.37119(5) 0.01133(5) Uani 0.0159(2) 8 1 d . . . Obm O 0.31610(9) 0.35230(5) 0.12272(6) Uani 0.0194(2) 8 1 d . . . Obo O 0.81212(8) 0.10411(5) 0.09412(5) Uani 0.0144(2) 8 1 d . . . Ocm O 0.51468(8) 0.18853(5) 0.10704(5) Uani 0.0151(2) 8 1 d . . . Oco O 0.48741(8) 0.20847(5) -0.13993(5) 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 0.0061(3) 0.0488(9) 0.0197(8) -0.0049(3) 0.0045(3) -0.0218(6) M1ca Ca 0.0061(3) 0.0488(9) 0.0197(8) -0.0049(3) 0.0045(3) -0.0218(6) M2ca Ca 0.0110(3) 0.0249(6) 0.0144(4) 0.0043(3) 0.0024(2) -0.0068(3) T1osi Si 0.00773(11) 0.00970(11) 0.00644(11) -0.00257(8) 0.00326(9) 0.00093(8) T1msi Si 0.00799(11) 0.00992(11) 0.00567(11) 0.00155(8) 0.00306(8) 0.00055(8) T2osi Si 0.00738(11) 0.00711(10) 0.00843(12) -0.00087(8) 0.00316(9) 0.00007(8) T2msi Si 0.00710(11) 0.00785(10) 0.00769(12) -0.00078(8) 0.00310(9) 0.00115(8) T1oal Al 0.00773(11) 0.00970(11) 0.00644(11) -0.00257(8) 0.00326(9) 0.00093(8) T1mal Al 0.00799(11) 0.00992(11) 0.00567(11) 0.00155(8) 0.00306(8) 0.00055(8) T2oal Al 0.00738(11) 0.00711(10) 0.00843(12) -0.00087(8) 0.00316(9) 0.00007(8) T2mal Al 0.00710(11) 0.00785(10) 0.00769(12) -0.00078(8) 0.00310(9) 0.00115(8) Odm O 0.0135(3) 0.0156(3) 0.0131(3) 0.0000(2) -0.0003(2) -0.0020(2) Oa2 O 0.0111(3) 0.0103(3) 0.0103(3) -0.0013(2) 0.0044(2) 0.0021(2) Odo O 0.0133(3) 0.0137(3) 0.0098(3) -0.0019(2) 0.0014(2) 0.0013(2) Oa1 O 0.0220(3) 0.0191(3) 0.0091(3) 0.0000(2) 0.0090(2) 0.0021(2) Obm O 0.0154(3) 0.0189(3) 0.0278(3) -0.0006(2) 0.0136(3) -0.0031(2) Obo O 0.0148(3) 0.0128(3) 0.0180(3) -0.0024(2) 0.0096(2) -0.0008(2) Ocm O 0.0133(3) 0.0163(3) 0.0120(3) 0.0037(2) 0.0026(2) -0.0019(2) Oco O 0.0137(3) 0.0158(3) 0.0126(3) -0.0036(2) 0.0058(2) 0.0008(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 0.51 M1ca 0.124(5) M2ca 0.366(5) T1osi 0.4162 T1msi 0.7033 T2osi 0.7199 T2msi 0.6707 T1oal 0.5838 T1mal 0.2967 T2oal 0.2801 T2mal 0.3293 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 -0.0416(17) 0.014(2) M1nao2 -0.088(2) 0.029(2) M1cao1 -0.057(3) 0.085(8) M1cao2 -0.007(5) -0.009(4) M2cao1 0.104(4) -0.092(8) M2cao2 0.096(6) -0.008(4) T1osio1 0.3605 -0.0151 T1osio2 0.0413 -0.0287 T1msio1 -0.2866 0.1673 T1msio2 -0.0253 0.0669 T2osio1 0.258 -0.0195 T2osio2 -0.0444 0.005 T2msio1 0.3311 0.0442 T2msio2 -0.0767 -0.0216 T1oalo1 -0.3605 0.0151 T1oalo2 -0.0413 0.0287 T1malo1 0.2866 -0.1673 T1malo2 0.0253 -0.0669 T2oalo1 -0.258 0.0195 T2oalo2 0.0444 -0.005 T2malo1 -0.3311 -0.0442 T2malo2 0.0767 0.0216 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 -0.00240(11) 0.00155(18) M1nay1 0.0048(3) -0.0248(4) M1naz1 -0.00441(18) 0.0092(4) M1nax2 -0.00097(13) -0.00242(12) M1nay2 -0.0051(3) -0.0002(2) M1naz2 0.0026(2) -0.00051(17) M1cax1 -0.00240(11) 0.00155(18) M1cay1 0.0048(3) -0.0248(4) M1caz1 -0.00441(18) 0.0092(4) M1cax2 -0.00097(13) -0.00242(12) M1cay2 -0.0051(3) -0.0002(2) M1caz2 0.0026(2) -0.00051(17) M2cax1 -0.00397(8) 0.00057(17) M2cay1 -0.00199(6) -0.00377(11) M2caz1 0.00072(7) -0.00069(12) M2cax2 0.00079(15) -0.00090(12) M2cay2 0.00262(11) -0.00031(8) M2caz2 -0.00100(10) -0.00020(8) T1osix1 -0.00197(3) -0.00501(3) T1osiy1 0.001457(18) 0.008245(19) T1osiz1 0.002558(17) 0.001049(17) T1osix2 0.00015(4) -0.00189(4) T1osiy2 0.00087(2) 0.00031(2) T1osiz2 -0.00039(2) -0.00084(2) T1msix1 -0.00186(3) 0.00580(3) T1msiy1 -0.000682(17) 0.007693(18) T1msiz1 0.002374(17) -0.000922(17) T1msix2 0.00002(4) -0.00125(4) T1msiy2 0.00004(2) -0.00016(2) T1msiz2 -0.00034(2) -0.00035(2) T2osix1 -0.00391(3) 0.00202(3) T2osiy1 -0.002161(17) 0.004995(17) T2osiz1 0.000664(17) -0.001496(17) T2osix2 -0.00054(4) -0.00143(4) T2osiy2 -0.00002(2) 0.00017(2) T2osiz2 0.00043(2) -0.00088(2) T2msix1 -0.00177(3) 0.00377(3) T2msiy1 0.001969(17) -0.006037(17) T2msiz1 0.001884(17) -0.000097(17) T2msix2 -0.00083(4) -0.00144(4) T2msiy2 -0.00041(2) 0.00025(2) T2msiz2 0.00011(2) -0.00036(2) T1oalx1 -0.00197(3) -0.00501(3) T1oaly1 0.001457(18) 0.008245(19) T1oalz1 0.002558(17) 0.001049(17) T1oalx2 0.00015(4) -0.00189(4) T1oaly2 0.00087(2) 0.00031(2) T1oalz2 -0.00039(2) -0.00084(2) T1malx1 -0.00186(3) 0.00580(3) T1maly1 -0.000682(17) 0.007693(18) T1malz1 0.002374(17) -0.000922(17) T1malx2 0.00002(4) -0.00125(4) T1maly2 0.00004(2) -0.00016(2) T1malz2 -0.00034(2) -0.00035(2) T2oalx1 -0.00391(3) 0.00202(3) T2oaly1 -0.002161(17) 0.004995(17) T2oalz1 0.000664(17) -0.001496(17) T2oalx2 -0.00054(4) -0.00143(4) T2oaly2 -0.00002(2) 0.00017(2) T2oalz2 0.00043(2) -0.00088(2) T2malx1 -0.00177(3) 0.00377(3) T2maly1 0.001969(17) -0.006037(17) T2malz1 0.001884(17) -0.000097(17) T2malx2 -0.00083(4) -0.00144(4) T2maly2 -0.00041(2) 0.00025(2) T2malz2 0.00011(2) -0.00036(2) Odmx1 0.00631(8) 0.00122(8) Odmy1 0.00150(5) 0.00769(5) Odmz1 0.00191(4) -0.00109(4) Odmx2 0.00030(9) -0.00114(9) Odmy2 -0.00045(5) -0.00045(5) Odmz2 -0.00036(6) -0.00141(6) Oa2x1 -0.00255(7) -0.00363(7) Oa2y1 0.00073(4) 0.00691(4) Oa2z1 0.00013(4) 0.00013(4) Oa2x2 -0.00230(9) -0.00143(9) Oa2y2 -0.00021(5) 0.00033(5) Oa2z2 -0.00006(5) -0.00138(5) Odox1 -0.00658(7) 0.00431(7) Odoy1 0.00140(4) -0.00865(5) Odoz1 -0.00142(4) -0.00012(4) Odox2 -0.00051(9) -0.00315(9) Odoy2 0.00024(5) 0.00066(5) Odoz2 0.00102(5) -0.00023(6) Oa1x1 -0.00681(8) -0.00206(8) Oa1y1 -0.00088(5) 0.01214(5) Oa1z1 -0.00113(4) 0.00142(4) Oa1x2 0.00146(10) -0.00202(9) Oa1y2 0.00103(5) -0.00070(5) Oa1z2 -0.00035(5) -0.00026(6) Obmx1 -0.00190(8) 0.00853(8) Obmy1 -0.00111(5) -0.00111(5) Obmz1 0.00713(5) 0.00307(5) Obmx2 -0.00043(9) 0.00146(10) Obmy2 0.00115(5) -0.00056(5) Obmz2 -0.00101(6) 0.00125(6) Obox1 -0.00659(8) 0.00391(8) Oboy1 -0.00096(4) -0.00544(4) Oboz1 0.00256(4) 0.00015(4) Obox2 0.00085(9) -0.00265(9) Oboy2 -0.00144(5) 0.00124(5) Oboz2 0.00041(6) -0.00162(6) Ocmx1 0.00008(8) 0.01149(8) Ocmy1 -0.00367(5) 0.01039(5) Ocmz1 0.00232(4) -0.00471(5) Ocmx2 -0.00218(9) -0.00209(9) Ocmy2 -0.00041(5) 0.00044(5) Ocmz2 -0.00093(6) -0.00020(6) Ocox1 0.00168(7) -0.00921(8) Ocoy1 0.00527(5) 0.00844(5) Ocoz1 0.00365(4) 0.00140(4) Ocox2 0.00092(9) -0.00170(9) Ocoy2 0.00166(5) 0.00011(5) Ocoz2 -0.00003(6) -0.00133(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 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 -0.0017(3) 0.0011(4) M1naU221 0.0026(13) -0.0258(14) M1naU331 -0.0007(7) -0.0080(12) M1naU121 0.0023(4) -0.0046(5) M1naU131 -0.0015(3) 0.0027(4) M1naU231 0.0004(8) 0.0133(10) M1naU112 -0.0001(4) 0.0001(4) M1naU222 0.0025(11) 0.0035(12) M1naU332 -0.0031(9) 0.0010(8) M1naU122 -0.0044(4) -0.0023(4) M1naU132 0.0017(4) 0.0004(4) M1naU232 0.0033(8) -0.0026(8) M1caU111 -0.0017(3) 0.0011(4) M1caU221 0.0026(13) -0.0258(14) M1caU331 -0.0007(7) -0.0080(12) M1caU121 0.0023(4) -0.0046(5) M1caU131 -0.0015(3) 0.0027(4) M1caU231 0.0004(8) 0.0133(10) M1caU112 -0.0001(4) 0.0001(4) M1caU222 0.0025(11) 0.0035(12) M1caU332 -0.0031(9) 0.0010(8) M1caU122 -0.0044(4) -0.0023(4) M1caU132 0.0017(4) 0.0004(4) M1caU232 0.0033(8) -0.0026(8) M2caU111 0.0001(2) 0.0019(4) M2caU221 -0.0031(4) 0.0206(8) M2caU331 -0.0029(3) 0.0066(5) M2caU121 -0.0008(2) 0.0047(3) M2caU131 0.0012(2) -0.0015(3) M2caU231 0.0032(2) -0.0078(5) M2caU112 -0.0039(4) -0.0004(4) M2caU222 -0.0092(7) -0.0022(5) M2caU332 -0.0038(5) -0.0016(5) M2caU122 -0.0021(3) -0.0005(3) M2caU132 -0.0008(4) 0.0009(3) M2caU232 0.0032(4) 0.0029(4) T1osiU111 -0.00005(10) -0.00001(10) T1osiU221 0.00061(11) -0.00089(11) T1osiU331 -0.00104(10) 0.00014(10) T1osiU121 -0.00087(8) 0.00026(8) T1osiU131 -0.00010(9) 0.00000(9) T1osiU231 -0.00063(8) -0.00010(8) T1osiU112 0.00014(16) -0.00017(16) T1osiU222 0.00162(15) -0.00014(15) T1osiU332 0.00018(16) -0.00001(16) T1osiU122 -0.00066(12) 0.00027(12) T1osiU132 -0.00011(13) 0.00007(14) T1osiU232 0.00017(13) 0.00023(13) T1msiU111 -0.00002(10) 0.00008(10) T1msiU221 -0.00051(11) 0.00133(10) T1msiU331 0.00025(10) 0.00016(10) T1msiU121 -0.00042(8) 0.00002(8) T1msiU131 0.00024(9) 0.00029(9) T1msiU231 -0.00016(8) 0.00016(8) T1msiU112 0.00028(15) 0.00029(16) T1msiU222 0.00131(15) -0.00027(15) T1msiU332 -0.00014(15) -0.00045(15) T1msiU122 0.00051(12) -0.00005(12) T1msiU132 -0.00009(13) 0.00008(13) T1msiU232 -0.00055(12) -0.00001(12) T2osiU111 0.00001(10) -0.00037(10) T2osiU221 -0.00004(10) 0.00048(10) T2osiU331 0.00103(10) -0.00028(10) T2osiU121 -0.00017(8) -0.00032(8) T2osiU131 -0.00004(9) 0.00006(8) T2osiU231 -0.00087(8) -0.00033(8) T2osiU112 0.00003(15) -0.00004(15) T2osiU222 0.00036(14) 0.00004(14) T2osiU332 0.00080(16) 0.00028(16) T2osiU122 -0.00006(12) 0.00001(12) T2osiU132 0.00014(13) 0.00033(13) T2osiU232 -0.00056(12) 0.00008(12) T2msiU111 0.00022(10) 0.00007(10) T2msiU221 -0.00089(10) -0.00054(10) T2msiU331 0.00018(10) 0.00025(10) T2msiU121 0.00060(8) 0.00014(8) T2msiU131 -0.00004(9) 0.00024(8) T2msiU231 -0.00006(8) 0.00027(8) T2msiU112 0.00007(15) 0.00010(16) T2msiU222 0.00077(14) -0.00022(14) T2msiU332 -0.00009(16) -0.00010(16) T2msiU122 -0.00016(12) 0.00007(11) T2msiU132 -0.00021(13) 0.00016(13) T2msiU232 0.00008(12) -0.00019(12) T1oalU111 -0.00005(10) -0.00001(10) T1oalU221 0.00061(11) -0.00089(11) T1oalU331 -0.00104(10) 0.00014(10) T1oalU121 -0.00087(8) 0.00026(8) T1oalU131 -0.00010(9) 0.00000(9) T1oalU231 -0.00063(8) -0.00010(8) T1oalU112 0.00014(16) -0.00017(16) T1oalU222 0.00162(15) -0.00014(15) T1oalU332 0.00018(16) -0.00001(16) T1oalU122 -0.00066(12) 0.00027(12) T1oalU132 -0.00011(13) 0.00007(14) T1oalU232 0.00017(13) 0.00023(13) T1malU111 -0.00002(10) 0.00008(10) T1malU221 -0.00051(11) 0.00133(10) T1malU331 0.00025(10) 0.00016(10) T1malU121 -0.00042(8) 0.00002(8) T1malU131 0.00024(9) 0.00029(9) T1malU231 -0.00016(8) 0.00016(8) T1malU112 0.00028(15) 0.00029(16) T1malU222 0.00131(15) -0.00027(15) T1malU332 -0.00014(15) -0.00045(15) T1malU122 0.00051(12) -0.00005(12) T1malU132 -0.00009(13) 0.00008(13) T1malU232 -0.00055(12) -0.00001(12) T2oalU111 0.00001(10) -0.00037(10) T2oalU221 -0.00004(10) 0.00048(10) T2oalU331 0.00103(10) -0.00028(10) T2oalU121 -0.00017(8) -0.00032(8) T2oalU131 -0.00004(9) 0.00006(8) T2oalU231 -0.00087(8) -0.00033(8) T2oalU112 0.00003(15) -0.00004(15) T2oalU222 0.00036(14) 0.00004(14) T2oalU332 0.00080(16) 0.00028(16) T2oalU122 -0.00006(12) 0.00001(12) T2oalU132 0.00014(13) 0.00033(13) T2oalU232 -0.00056(12) 0.00008(12) T2malU111 0.00022(10) 0.00007(10) T2malU221 -0.00089(10) -0.00054(10) T2malU331 0.00018(10) 0.00025(10) T2malU121 0.00060(8) 0.00014(8) T2malU131 -0.00004(9) 0.00024(8) T2malU231 -0.00006(8) 0.00027(8) T2malU112 0.00007(15) 0.00010(16) T2malU222 0.00077(14) -0.00022(14) T2malU332 -0.00009(16) -0.00010(16) T2malU122 -0.00016(12) 0.00007(11) T2malU132 -0.00021(13) 0.00016(13) T2malU232 0.00008(12) -0.00019(12) OdmU111 -0.0001(3) 0.0022(3) OdmU221 -0.0012(3) 0.0000(3) OdmU331 -0.0002(3) 0.0004(3) OdmU121 -0.0004(2) 0.0000(2) OdmU131 -0.0007(2) -0.0012(2) OdmU231 -0.0015(2) -0.0009(2) OdmU112 -0.0003(4) 0.0010(4) OdmU222 0.0018(4) 0.0001(4) OdmU332 0.0009(4) -0.0011(4) OdmU122 0.0001(3) 0.0001(3) OdmU132 -0.0005(4) 0.0003(4) OdmU232 -0.0008(3) 0.0002(3) Oa2U111 -0.0001(3) -0.0017(3) Oa2U221 0.0001(3) 0.0012(3) Oa2U331 0.0001(3) 0.0002(3) Oa2U121 -0.0022(2) -0.0003(2) Oa2U131 0.0001(2) -0.0005(2) Oa2U231 -0.0019(2) 0.0003(2) Oa2U112 0.0007(4) -0.0001(4) Oa2U222 0.0004(4) 0.0004(4) Oa2U332 0.0003(4) -0.0008(4) Oa2U122 0.0008(3) 0.0004(3) Oa2U132 0.0006(3) -0.0005(3) Oa2U232 0.0002(3) -0.0001(3) OdoU111 -0.0004(3) -0.0001(3) OdoU221 -0.0013(3) 0.0008(3) OdoU331 -0.0002(3) 0.0002(3) OdoU121 0.0014(2) -0.0010(2) OdoU131 -0.0009(2) 0.0002(2) OdoU231 -0.0002(2) 0.0008(2) OdoU112 0.0004(4) -0.0014(4) OdoU222 0.0013(4) -0.0013(4) OdoU332 0.0001(4) 0.0000(4) OdoU122 -0.0005(3) 0.0006(3) OdoU132 -0.0004(3) 0.0003(3) OdoU232 -0.0003(3) 0.0000(3) Oa1U111 -0.0030(3) 0.0046(3) Oa1U221 -0.0026(3) 0.0015(3) Oa1U331 0.0001(3) 0.0014(3) Oa1U121 -0.0032(3) -0.0006(3) Oa1U131 -0.0005(3) 0.0013(3) Oa1U231 -0.0019(2) 0.0005(2) Oa1U112 0.0004(4) -0.0003(5) Oa1U222 0.0037(4) -0.0005(4) Oa1U332 -0.0008(4) -0.0002(4) Oa1U122 0.0005(3) 0.0002(3) Oa1U132 -0.0006(4) 0.0002(4) Oa1U232 0.0002(3) -0.0003(3) ObmU111 0.0023(3) 0.0019(3) ObmU221 -0.0021(3) 0.0024(3) ObmU331 0.0014(4) 0.0065(4) ObmU121 -0.0008(2) 0.0016(2) ObmU131 0.0023(3) 0.0048(3) ObmU231 0.0006(3) 0.0008(3) ObmU112 0.0001(4) 0.0001(4) ObmU222 -0.0010(4) -0.0018(4) ObmU332 0.0028(5) -0.0017(5) ObmU122 0.0002(3) 0.0005(3) ObmU132 0.0009(4) 0.0000(4) ObmU232 -0.0013(4) 0.0022(4) OboU111 0.0001(3) 0.0006(3) OboU221 -0.0013(3) -0.0004(3) OboU331 0.0027(3) 0.0000(3) OboU121 0.0021(2) -0.0002(2) OboU131 0.0012(3) 0.0009(3) OboU231 0.0008(2) 0.0001(2) OboU112 -0.0010(4) 0.0013(4) OboU222 0.0006(4) 0.0003(4) OboU332 0.0008(4) 0.0018(4) OboU122 -0.0015(3) -0.0001(3) OboU132 -0.0003(4) 0.0018(4) OboU232 -0.0012(3) -0.0010(3) OcmU111 -0.0032(3) 0.0014(3) OcmU221 0.0026(3) 0.0022(3) OcmU331 -0.0005(3) -0.0001(3) OcmU121 0.0005(2) 0.0017(2) OcmU131 -0.0001(2) -0.0003(2) OcmU231 0.0006(2) 0.0004(2) OcmU112 0.0014(4) 0.0009(4) OcmU222 0.0008(4) 0.0004(4) OcmU332 0.0009(4) -0.0009(4) OcmU122 0.0018(3) 0.0010(3) OcmU132 -0.0008(3) 0.0001(3) OcmU232 -0.0011(3) 0.0009(3) OcoU111 0.0013(3) 0.0002(3) OcoU221 0.0018(3) -0.0020(3) OcoU331 0.0004(3) -0.0007(3) OcoU121 0.0005(2) 0.0011(2) OcoU131 0.0014(2) -0.0009(2) OcoU231 0.0000(2) 0.0002(2) OcoU112 0.0000(4) 0.0003(4) OcoU222 0.0004(4) 0.0009(4) OcoU332 -0.0006(4) 0.0000(4) OcoU122 -0.0015(3) 0.0008(3) OcoU132 -0.0007(3) 0.0000(3) OcoU232 -0.0012(3) 0.0011(3) #=======================================================================