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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 # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _journal_date_recd_electronic 2009-06-16 _journal_date_accepted 2009-07-09 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2009 _journal_volume 65 _journal_issue 5 _journal_page_first 587 _journal_page_last 592 _journal_paper_doi https://doi.org/10.1107/S0108768109026974 _journal_paper_category FA _journal_coeditor_code SN5086 _publ_contact_author_name 'Kruger, Hannes' _publ_contact_author_address ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; _publ_contact_author_email hannes.Krueger@gmail.com _publ_contact_author_fax '43(512)5072926' _publ_contact_author_phone '43(512)5075502' loop_ _publ_author_name _publ_author_address 'Kruger, Hannes' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; 'Lazic, Biljana' ;Institute of Geology University of Bern Switzerland ; 'Arroyabe, Erik' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; 'Kahlenberg, Volker' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; _publ_section_title ;Modulated structure and phase transitions of Sr~10~Ga~6~O~19~ ; data_RTmod _audit_creation_method ; Jana2000 Version : 18/12/2007 STOE X-RED enCIFer 1.3 ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ga6 O19 Sr10' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 1598.5 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/c(0\b0)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,1/2-x3,1/2+x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,1/2+x3,1/2-x4 5 1/2+x1,1/2+x2,x3,x4 6 1/2-x1,1/2+x2,1/2-x3,1/2+x4 7 1/2-x1,1/2-x2,-x3,-x4 8 1/2+x1,1/2-x2,1/2+x3,1/2-x4 _cell_length_a 34.9145(13) _cell_length_b 7.9369(2) _cell_length_c 15.9150(7) _cell_angle_alpha 90 _cell_angle_beta 103.551(3) _cell_angle_gamma 90 _cell_volume 4287.5(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 21142 _cell_measurement_theta_min 1.31 _cell_measurement_theta_max 27.33 _cell_measurement_temperature 298 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.4288(2) 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_description 'fragment' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.9512 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 5741 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 -9 8 0.0540 1 0 0 0.0480 -10 1 2 0.0300 1 -5 4 0.0562 -1 11 -7 0.0298 2 -1 5 0.0887 -10 -3 -5 0.0684 -4 -1 -9 0.0678 3 -1 11 0.1026 -11 -1 4 0.0276 8 -1 -7 0.1058 15 1 -7 0.0967 15 2 -1 0.0615 7 1 -11 0.0926 _exptl_absorpt_coefficient_mu 32.134 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.065 _exptl_absorpt_correction_T_max 0.188 _exptl_special_details ? _diffrn_ambient_temperature 298 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_method 'rotation method' _diffrn_detector_area_resol_mean 6.67 _diffrn_reflns_number 47585 _diffrn_reflns_av_R_equivalents 0.0707 _diffrn_reflns_av_unetI/netI 0.0641 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 25.87 _diffrn_reflns_theta_full 25.87 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_reduction_process ; STOE X-AREA/INTEGRATE 1.39 elliptical profiles, parameters A=11.1,B=2.9,EMS=0.057 5% overlap tolerance q-vector profile factor 0.8 ; _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 15579 _reflns_number_gt 10533 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.1383 _refine_ls_R_factor_gt 0.0840 _refine_ls_wR_factor_gt 0.0677 _refine_ls_wR_factor_ref 0.0734 _refine_ls_goodness_of_fit_ref 2.65 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 15579 _refine_ls_number_parameters 947 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0005 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 5.43 _refine_diff_density_min -4.45 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 204E1(11) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 7637 4572 0.053 0.051 Sat1 '1st-order satellites' 7942 5961 0.136 0.113 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga 0.231 1.608 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr -1.531 3.250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_molecular_graphics 'DRAWxtl' _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sr Sr1 0.12665(2) 0.25388(11) 0.33080(4) 0.0189(2) Uani d . 1 . . Sr Sr2 0.11980(2) 0.70640(11) 0.07581(4) 0.0190(2) Uani d . 1 . . Sr Sr3 0.064701(19) 0.44971(10) 0.16632(4) 0.0150(2) Uani d . 1 . . Sr Sr4 0.00307(2) 0.75540(11) 0.02750(5) 0.0188(2) Uani d . 1 . . Sr Sr5 0.18709(2) 0.02136(11) 0.47955(5) 0.0184(2) Uani d . 1 . . Sr Sr6 0.12327(3) 0.75273(12) 0.31782(5) 0.0269(3) Uani d . 1 . . Sr Sr7 0.24952(3) 0.22230(14) 0.35131(6) 0.0297(3) Uani d . 1 . . Sr Sr8 0.13223(4) 0.24973(16) 0.06015(6) 0.0341(4) Uani d . 1 . . Sr Sr9 0 0.70626(15) 0.25 0.0208(4) Uani d . 1 . . Sr Sr10 0 0.15425(16) 0.25 0.0231(4) Uani d . 1 . . Sr Sr11 0.25377(2) 0.24876(12) 0.12156(5) 0.0212(3) Uani d . 1 . . Ga Ga1 0.05641(2) 0.53690(12) -0.09006(5) 0.0140(2) Uani d . 1 . . Ga Ga2 0.06408(2) 0.99057(11) -0.06778(5) 0.0151(3) Uani d . 1 . . Ga Ga3 0.07387(3) 0.99282(11) 0.15147(5) 0.0144(3) Uani d . 1 . . Ga Ga4 0.17987(2) 0.97267(12) 0.21489(5) 0.0138(2) Uani d . 1 . . Ga Ga5 0.18539(2) 0.50883(11) 0.23602(5) 0.0140(3) Uani d . 1 . . Ga Ga6 0.19506(2) 0.49157(11) 0.46424(5) 0.0145(3) Uani d . 1 . . O O1 0.18381(18) 0.0558(10) 0.3223(4) 0.027(2) Uani d . 1 . . O O2 0.16692(19) 0.3213(9) 0.4929(4) 0.033(2) Uani d . 1 . . O O3 0.02288(19) 0.0815(9) 0.8560(3) 0.030(2) Uani d . 1 . . O O4 0.06491(17) 0.7680(8) 0.1670(3) 0.0223(19) Uani d . 1 . . O O5 0.22824(19) 0.4425(12) 0.2062(5) 0.038(3) Uani d . 1 . . O O6 0.05170(16) 0.0492(8) 0.0379(3) 0.0206(17) Uani d . 1 . . O O7 0.1887(2) 0.4651(11) 0.3482(4) 0.031(3) Uani d . 1 . . O O8 0.13548(16) 0.4493(10) 0.1818(4) 0.027(2) Uani d . 1 . . O O9 0.06597(15) 0.1615(7) 0.2220(3) 0.0168(16) Uani d . 1 . . O O10 0.08152(16) 0.4870(7) 0.8252(3) 0.0203(17) Uani d . 1 . . O O11 0.0607(3) 0.7640(10) -0.0634(5) 0.046(4) Uani d . 1 . . O O12 0.12773(18) 0.9882(9) 0.1545(5) 0.021(2) Uani d . 1 . . O O13 0.2453(2) 0.4666(18) 0.5109(5) 0.056(5) Uani d . 1 . . O O14 0.07445(18) 0.4457(8) 0.0168(3) 0.026(2) Uani d . 1 . . O O15 0.11442(16) 0.0357(10) -0.0708(4) 0.028(2) Uani d . 1 . . O O16 0.1868(2) 0.7428(9) 0.2318(5) 0.030(3) Uani d . 1 . . O O17 0.00338(15) 0.5050(10) 0.8752(4) 0.027(2) Uani d . 1 . . O O18 0.1826(3) 0.7078(11) 0.4740(5) 0.037(4) Uani d . 1 . . O O19 0.2032(2) 0.0429(10) 0.1338(4) 0.028(2) Uani d . 1 . . loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol Sr1 0.0177(3) 0.0180(5) 0.0189(3) 0.0003(3) 0.0001(3) -0.0003(3) Sr Sr2 0.0237(4) 0.0171(5) 0.0178(3) -0.0001(3) 0.0082(3) -0.0010(3) Sr Sr3 0.0128(3) 0.0164(4) 0.0152(3) -0.0003(3) 0.0021(2) 0.0020(3) Sr Sr4 0.0198(4) 0.0200(5) 0.0163(3) 0.0046(3) 0.0033(3) 0.0017(3) Sr Sr5 0.0166(3) 0.0196(4) 0.0175(3) 0.0032(3) 0.0011(3) 0.0012(3) Sr Sr6 0.0377(5) 0.0206(5) 0.0216(4) -0.0091(4) 0.0057(3) -0.0009(3) Sr Sr7 0.0273(4) 0.0268(6) 0.0399(5) 0.0036(4) 0.0179(4) 0.0058(4) Sr Sr8 0.0528(7) 0.0302(8) 0.0242(4) 0.0163(6) 0.0186(4) 0.0004(4) Sr Sr9 0.0276(6) 0.0207(6) 0.0142(4) 0 0.0053(4) 0 Sr Sr10 0.0203(5) 0.0254(7) 0.0258(5) 0 0.0097(4) 0 Sr Sr11 0.0197(4) 0.0256(6) 0.0191(3) -0.0014(3) 0.0064(3) -0.0018(3) Sr Ga1 0.0147(4) 0.0147(5) 0.0128(3) -0.0019(3) 0.0036(3) -0.0019(3) Ga Ga2 0.0154(4) 0.0154(5) 0.0145(4) 0.0026(3) 0.0037(3) 0.0015(3) Ga Ga3 0.0153(4) 0.0127(5) 0.0138(4) 0.0033(3) 0.0003(3) -0.0006(3) Ga Ga4 0.0149(4) 0.0138(5) 0.0130(4) 0.0004(3) 0.0042(3) 0.0007(3) Ga Ga5 0.0146(4) 0.0142(5) 0.0129(4) 0.0013(3) 0.0027(3) -0.0002(3) Ga Ga6 0.0158(4) 0.0140(5) 0.0133(4) -0.0001(3) 0.0024(3) 0.0003(3) Ga O1 0.028(3) 0.037(5) 0.018(3) 0.004(3) 0.008(2) -0.006(3) O O2 0.039(4) 0.038(4) 0.031(3) -0.015(3) 0.022(3) 0.000(3) O O3 0.037(4) 0.038(4) 0.016(3) 0.020(3) 0.004(2) -0.002(2) O O4 0.026(3) 0.017(3) 0.024(3) 0.003(3) 0.005(2) -0.003(2) O O5 0.025(3) 0.038(6) 0.060(5) 0.005(4) 0.031(3) 0.005(4) O O6 0.023(3) 0.019(3) 0.018(2) 0.006(2) 0.000(2) -0.002(2) O O7 0.046(5) 0.029(6) 0.018(3) -0.009(4) 0.007(3) 0.002(3) O O8 0.016(3) 0.040(5) 0.024(3) -0.001(3) 0.002(2) 0.001(3) O O9 0.022(3) 0.012(3) 0.017(2) -0.002(2) 0.007(2) -0.0008(19) O O10 0.026(3) 0.018(3) 0.019(2) 0.005(2) 0.009(2) 0.001(2) O O11 0.071(8) 0.028(5) 0.046(5) -0.004(5) 0.030(5) -0.003(3) O O12 0.020(3) 0.021(4) 0.021(4) -0.002(3) 0.003(3) 0.005(3) O O13 0.015(3) 0.118(15) 0.035(5) -0.001(5) 0.009(3) 0.009(6) O O14 0.036(3) 0.030(4) 0.013(2) 0.002(3) 0.007(2) -0.005(2) O O15 0.019(3) 0.042(6) 0.023(3) 0.000(3) 0.005(2) -0.006(3) O O16 0.031(4) 0.014(4) 0.044(5) -0.002(3) 0.010(3) 0.005(3) O O17 0.012(3) 0.040(6) 0.031(3) -0.003(3) 0.006(2) -0.005(3) O O18 0.061(8) 0.023(5) 0.032(5) 0.000(5) 0.020(5) 0.003(3) O O19 0.033(4) 0.030(5) 0.022(3) -0.006(3) 0.009(3) 0.000(3) O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.4288 0.00000 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 Sr1x1 Sr1 x 1 Sr1y1 Sr1 y 1 Sr1z1 Sr1 z 1 Sr2x1 Sr2 x 1 Sr2y1 Sr2 y 1 Sr2z1 Sr2 z 1 Sr3x1 Sr3 x 1 Sr3y1 Sr3 y 1 Sr3z1 Sr3 z 1 Sr4x1 Sr4 x 1 Sr4y1 Sr4 y 1 Sr4z1 Sr4 z 1 Sr5x1 Sr5 x 1 Sr5y1 Sr5 y 1 Sr5z1 Sr5 z 1 Sr6x1 Sr6 x 1 Sr6y1 Sr6 y 1 Sr6z1 Sr6 z 1 Sr7x1 Sr7 x 1 Sr7y1 Sr7 y 1 Sr7z1 Sr7 z 1 Sr8x1 Sr8 x 1 Sr8y1 Sr8 y 1 Sr8z1 Sr8 z 1 Sr9x1 Sr9 x 1 Sr9y1 Sr9 y 1 Sr9z1 Sr9 z 1 Sr10x1 Sr10 x 1 Sr10y1 Sr10 y 1 Sr10z1 Sr10 z 1 Sr11x1 Sr11 x 1 Sr11y1 Sr11 y 1 Sr11z1 Sr11 z 1 Ga1x1 Ga1 x 1 Ga1y1 Ga1 y 1 Ga1z1 Ga1 z 1 Ga2x1 Ga2 x 1 Ga2y1 Ga2 y 1 Ga2z1 Ga2 z 1 Ga3x1 Ga3 x 1 Ga3y1 Ga3 y 1 Ga3z1 Ga3 z 1 Ga4x1 Ga4 x 1 Ga4y1 Ga4 y 1 Ga4z1 Ga4 z 1 Ga5x1 Ga5 x 1 Ga5y1 Ga5 y 1 Ga5z1 Ga5 z 1 Ga6x1 Ga6 x 1 Ga6y1 Ga6 y 1 Ga6z1 Ga6 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O5x1 O5 x 1 O5y1 O5 y 1 O5z1 O5 z 1 O6x1 O6 x 1 O6y1 O6 y 1 O6z1 O6 z 1 O7x1 O7 x 1 O7y1 O7 y 1 O7z1 O7 z 1 O8x1 O8 x 1 O8y1 O8 y 1 O8z1 O8 z 1 O9x1 O9 x 1 O9y1 O9 y 1 O9z1 O9 z 1 O10x1 O10 x 1 O10y1 O10 y 1 O10z1 O10 z 1 O11x1 O11 x 1 O11y1 O11 y 1 O11z1 O11 z 1 O12x1 O12 x 1 O12y1 O12 y 1 O12z1 O12 z 1 O13x1 O13 x 1 O13y1 O13 y 1 O13z1 O13 z 1 O14x1 O14 x 1 O14y1 O14 y 1 O14z1 O14 z 1 O15x1 O15 x 1 O15y1 O15 y 1 O15z1 O15 z 1 O16x1 O16 x 1 O16y1 O16 y 1 O16z1 O16 z 1 O17x1 O17 x 1 O17y1 O17 y 1 O17z1 O17 z 1 O18x1 O18 x 1 O18y1 O18 y 1 O18z1 O18 z 1 O19x1 O19 x 1 O19y1 O19 y 1 O19z1 O19 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sr1x1 0.00186(3) -0.00110(3) Sr1y1 0.00755(18) 0.01151(19) Sr1z1 0.00304(8) -0.00036(8) Sr2x1 0.00029(4) -0.00213(4) Sr2y1 -0.0017(2) 0.01907(18) Sr2z1 0.00338(8) -0.00329(8) Sr3x1 0.00071(3) -0.00029(3) Sr3y1 -0.00007(17) -0.00885(17) Sr3z1 0.00017(8) -0.00644(7) Sr4x1 0.00413(4) -0.00487(4) Sr4y1 0.01269(19) -0.0163(2) Sr4z1 0.00200(8) -0.00422(8) Sr5x1 0.00108(3) -0.00089(3) Sr5y1 0.00600(19) 0.00270(19) Sr5z1 -0.00273(8) -0.00912(8) Sr6x1 -0.00332(4) -0.00066(4) Sr6y1 0.0158(2) -0.0061(2) Sr6z1 0.00546(9) -0.00718(9) Sr7x1 -0.00146(4) 0.00244(4) Sr7y1 -0.0272(2) -0.0077(2) Sr7z1 -0.00832(10) 0.00220(10) Sr8x1 0.00592(5) 0.00210(5) Sr8y1 0.0311(2) 0.0151(3) Sr8z1 0.00117(9) -0.00535(10) Sr9x1 -0.00604(6) 0.00492(6) Sr9y1 0 0 Sr9z1 -0.00369(11) -0.00069(12) Sr10x1 0.00476(5) -0.00069(5) Sr10y1 0 0 Sr10z1 -0.00067(12) -0.00439(12) Sr11x1 0.00225(4) 0.00320(4) Sr11y1 0.0196(2) -0.0205(2) Sr11z1 -0.00124(9) 0.00217(8) Ga1x1 0.00048(4) -0.00251(4) Ga1y1 -0.0009(2) -0.0108(2) Ga1z1 0.00230(8) 0.00014(9) Ga2x1 0.00243(4) -0.00168(4) Ga2y1 0.0125(2) -0.0041(2) Ga2z1 0.00102(9) -0.00285(9) Ga3x1 0.00472(4) -0.00203(4) Ga3y1 0.0083(2) 0.0019(2) Ga3z1 -0.00522(9) 0.00022(9) Ga4x1 -0.00155(4) 0.00016(4) Ga4y1 0.0019(2) 0.0096(2) Ga4z1 -0.00515(8) 0.00243(9) Ga5x1 0.00108(4) 0.00182(4) Ga5y1 0.0136(2) 0.0057(2) Ga5z1 0.00450(8) 0.00129(9) Ga6x1 0.00027(4) 0.00364(4) Ga6y1 0.0083(2) -0.0092(2) Ga6z1 -0.00051(9) -0.00078(9) O1x1 -0.0038(3) 0.0005(3) O1y1 -0.0035(17) 0.0389(15) O1z1 -0.0061(6) -0.0038(6) O2x1 0.0023(3) -0.0040(3) O2y1 0.0039(16) 0.0099(15) O2z1 0.0009(7) -0.0045(6) O3x1 -0.0025(3) -0.0018(3) O3y1 -0.0145(15) -0.0052(15) O3z1 0.0015(6) -0.0020(6) O4x1 0.0043(3) -0.0060(3) O4y1 0.0092(13) -0.0025(13) O4z1 -0.0003(6) -0.0021(6) O5x1 -0.0004(3) -0.0021(3) O5y1 0.0403(18) -0.0230(19) O5z1 -0.0082(8) -0.0055(8) O6x1 -0.0023(3) 0.0008(2) O6y1 0.0055(13) 0.0071(13) O6z1 -0.0011(6) -0.0002(6) O7x1 0.0101(3) -0.0007(4) O7y1 -0.0415(16) 0.0092(19) O7z1 0.0031(6) -0.0008(7) O8x1 0.0010(3) -0.0005(2) O8y1 0.0121(16) 0.0266(15) O8z1 0.0069(6) 0.0010(6) O9x1 0.0057(2) -0.0004(3) O9y1 -0.0022(12) 0.0010(12) O9z1 0.0016(5) 0.0015(5) O10x1 -0.0019(3) -0.0042(3) O10y1 -0.0022(13) -0.0028(13) O10z1 -0.0004(6) -0.0041(6) O11x1 0.0074(5) -0.0102(4) O11y1 0.0061(17) -0.0055(18) O11z1 0.0079(8) -0.0039(8) O12x1 0.0024(3) -0.0013(3) O12y1 0.0276(13) 0.0021(17) O12z1 -0.0282(6) 0.0068(9) O13x1 0.0010(3) 0.0003(3) O13y1 0.061(3) -0.049(3) O13z1 0.0138(8) -0.0038(9) O14x1 0.0020(3) 0.0041(3) O14y1 0.0012(15) 0.0093(14) O14z1 0.0017(6) 0.0001(6) O15x1 0.0006(3) -0.0017(3) O15y1 0.0445(15) -0.0071(18) O15z1 -0.0067(6) -0.0045(6) O16x1 -0.0084(3) 0.0040(4) O16y1 0.0065(15) 0.0121(16) O16z1 0.0102(8) 0.0166(8) O17x1 0.0000(2) -0.0013(2) O17y1 -0.0016(17) -0.0404(16) O17z1 0.0039(7) 0.0077(6) O18x1 -0.0159(4) 0.0036(5) O18y1 0.0028(16) 0.0000(18) O18z1 -0.0189(7) -0.0045(9) O19x1 0.0083(3) -0.0010(3) O19y1 -0.0058(16) -0.0289(16) O19z1 0.0097(7) -0.0087(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 Sr1U111 Sr1 U11 1 Sr1U221 Sr1 U22 1 Sr1U331 Sr1 U33 1 Sr1U121 Sr1 U12 1 Sr1U131 Sr1 U13 1 Sr1U231 Sr1 U23 1 Sr2U111 Sr2 U11 1 Sr2U221 Sr2 U22 1 Sr2U331 Sr2 U33 1 Sr2U121 Sr2 U12 1 Sr2U131 Sr2 U13 1 Sr2U231 Sr2 U23 1 Sr3U111 Sr3 U11 1 Sr3U221 Sr3 U22 1 Sr3U331 Sr3 U33 1 Sr3U121 Sr3 U12 1 Sr3U131 Sr3 U13 1 Sr3U231 Sr3 U23 1 Sr4U111 Sr4 U11 1 Sr4U221 Sr4 U22 1 Sr4U331 Sr4 U33 1 Sr4U121 Sr4 U12 1 Sr4U131 Sr4 U13 1 Sr4U231 Sr4 U23 1 Sr5U111 Sr5 U11 1 Sr5U221 Sr5 U22 1 Sr5U331 Sr5 U33 1 Sr5U121 Sr5 U12 1 Sr5U131 Sr5 U13 1 Sr5U231 Sr5 U23 1 Sr6U111 Sr6 U11 1 Sr6U221 Sr6 U22 1 Sr6U331 Sr6 U33 1 Sr6U121 Sr6 U12 1 Sr6U131 Sr6 U13 1 Sr6U231 Sr6 U23 1 Sr7U111 Sr7 U11 1 Sr7U221 Sr7 U22 1 Sr7U331 Sr7 U33 1 Sr7U121 Sr7 U12 1 Sr7U131 Sr7 U13 1 Sr7U231 Sr7 U23 1 Sr8U111 Sr8 U11 1 Sr8U221 Sr8 U22 1 Sr8U331 Sr8 U33 1 Sr8U121 Sr8 U12 1 Sr8U131 Sr8 U13 1 Sr8U231 Sr8 U23 1 Sr9U111 Sr9 U11 1 Sr9U221 Sr9 U22 1 Sr9U331 Sr9 U33 1 Sr9U121 Sr9 U12 1 Sr9U131 Sr9 U13 1 Sr9U231 Sr9 U23 1 Sr10U111 Sr10 U11 1 Sr10U221 Sr10 U22 1 Sr10U331 Sr10 U33 1 Sr10U121 Sr10 U12 1 Sr10U131 Sr10 U13 1 Sr10U231 Sr10 U23 1 Sr11U111 Sr11 U11 1 Sr11U221 Sr11 U22 1 Sr11U331 Sr11 U33 1 Sr11U121 Sr11 U12 1 Sr11U131 Sr11 U13 1 Sr11U231 Sr11 U23 1 Ga1U111 Ga1 U11 1 Ga1U221 Ga1 U22 1 Ga1U331 Ga1 U33 1 Ga1U121 Ga1 U12 1 Ga1U131 Ga1 U13 1 Ga1U231 Ga1 U23 1 Ga2U111 Ga2 U11 1 Ga2U221 Ga2 U22 1 Ga2U331 Ga2 U33 1 Ga2U121 Ga2 U12 1 Ga2U131 Ga2 U13 1 Ga2U231 Ga2 U23 1 Ga3U111 Ga3 U11 1 Ga3U221 Ga3 U22 1 Ga3U331 Ga3 U33 1 Ga3U121 Ga3 U12 1 Ga3U131 Ga3 U13 1 Ga3U231 Ga3 U23 1 Ga4U111 Ga4 U11 1 Ga4U221 Ga4 U22 1 Ga4U331 Ga4 U33 1 Ga4U121 Ga4 U12 1 Ga4U131 Ga4 U13 1 Ga4U231 Ga4 U23 1 Ga5U111 Ga5 U11 1 Ga5U221 Ga5 U22 1 Ga5U331 Ga5 U33 1 Ga5U121 Ga5 U12 1 Ga5U131 Ga5 U13 1 Ga5U231 Ga5 U23 1 Ga6U111 Ga6 U11 1 Ga6U221 Ga6 U22 1 Ga6U331 Ga6 U33 1 Ga6U121 Ga6 U12 1 Ga6U131 Ga6 U13 1 Ga6U231 Ga6 U23 1 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O4U111 O4 U11 1 O4U221 O4 U22 1 O4U331 O4 U33 1 O4U121 O4 U12 1 O4U131 O4 U13 1 O4U231 O4 U23 1 O5U111 O5 U11 1 O5U221 O5 U22 1 O5U331 O5 U33 1 O5U121 O5 U12 1 O5U131 O5 U13 1 O5U231 O5 U23 1 O6U111 O6 U11 1 O6U221 O6 U22 1 O6U331 O6 U33 1 O6U121 O6 U12 1 O6U131 O6 U13 1 O6U231 O6 U23 1 O7U111 O7 U11 1 O7U221 O7 U22 1 O7U331 O7 U33 1 O7U121 O7 U12 1 O7U131 O7 U13 1 O7U231 O7 U23 1 O8U111 O8 U11 1 O8U221 O8 U22 1 O8U331 O8 U33 1 O8U121 O8 U12 1 O8U131 O8 U13 1 O8U231 O8 U23 1 O9U111 O9 U11 1 O9U221 O9 U22 1 O9U331 O9 U33 1 O9U121 O9 U12 1 O9U131 O9 U13 1 O9U231 O9 U23 1 O10U111 O10 U11 1 O10U221 O10 U22 1 O10U331 O10 U33 1 O10U121 O10 U12 1 O10U131 O10 U13 1 O10U231 O10 U23 1 O11U111 O11 U11 1 O11U221 O11 U22 1 O11U331 O11 U33 1 O11U121 O11 U12 1 O11U131 O11 U13 1 O11U231 O11 U23 1 O12U111 O12 U11 1 O12U221 O12 U22 1 O12U331 O12 U33 1 O12U121 O12 U12 1 O12U131 O12 U13 1 O12U231 O12 U23 1 O13U111 O13 U11 1 O13U221 O13 U22 1 O13U331 O13 U33 1 O13U121 O13 U12 1 O13U131 O13 U13 1 O13U231 O13 U23 1 O14U111 O14 U11 1 O14U221 O14 U22 1 O14U331 O14 U33 1 O14U121 O14 U12 1 O14U131 O14 U13 1 O14U231 O14 U23 1 O15U111 O15 U11 1 O15U221 O15 U22 1 O15U331 O15 U33 1 O15U121 O15 U12 1 O15U131 O15 U13 1 O15U231 O15 U23 1 O16U111 O16 U11 1 O16U221 O16 U22 1 O16U331 O16 U33 1 O16U121 O16 U12 1 O16U131 O16 U13 1 O16U231 O16 U23 1 O17U111 O17 U11 1 O17U221 O17 U22 1 O17U331 O17 U33 1 O17U121 O17 U12 1 O17U131 O17 U13 1 O17U231 O17 U23 1 O18U111 O18 U11 1 O18U221 O18 U22 1 O18U331 O18 U33 1 O18U121 O18 U12 1 O18U131 O18 U13 1 O18U231 O18 U23 1 O19U111 O19 U11 1 O19U221 O19 U22 1 O19U331 O19 U33 1 O19U121 O19 U12 1 O19U131 O19 U13 1 O19U231 O19 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Sr1U111 -0.0006(5) 0.0012(5) Sr1U221 -0.0001(8) 0.0026(8) Sr1U331 -0.0031(6) -0.0018(6) Sr1U121 -0.0005(5) -0.0004(5) Sr1U131 -0.0015(4) -0.0020(4) Sr1U231 -0.0051(5) 0.0010(5) Sr2U111 -0.0033(6) 0.0130(6) Sr2U221 -0.0010(8) -0.0008(8) Sr2U331 0.0011(6) 0.0053(6) Sr2U121 -0.0026(5) -0.0010(5) Sr2U131 0.0008(5) 0.0062(5) Sr2U231 0.0015(5) -0.0012(5) Sr3U111 0.0008(5) 0.0009(5) Sr3U221 -0.0010(7) -0.0001(7) Sr3U331 -0.0003(5) 0.0029(5) Sr3U121 -0.0014(4) 0.0017(4) Sr3U131 0.0004(4) 0.0013(4) Sr3U231 0.0024(5) 0.0019(5) Sr4U111 -0.0044(6) -0.0039(6) Sr4U221 0.0010(8) 0.0048(8) Sr4U331 -0.0005(6) 0.0002(6) Sr4U121 -0.0002(5) -0.0007(5) Sr4U131 0.0002(5) 0.0013(5) Sr4U231 0.0009(5) 0.0013(5) Sr5U111 -0.0033(5) -0.0019(5) Sr5U221 0.0061(8) 0.0076(8) Sr5U331 -0.0023(6) -0.0053(6) Sr5U121 0.0007(5) 0.0032(5) Sr5U131 -0.0014(4) 0.0010(4) Sr5U231 -0.0030(5) 0.0024(5) Sr6U111 0.0136(7) -0.0208(7) Sr6U221 0.0099(9) -0.0046(9) Sr6U331 -0.0098(7) -0.0026(7) Sr6U121 -0.0077(6) 0.0131(6) Sr6U131 -0.0093(5) -0.0004(6) Sr6U231 0.0026(5) 0.0058(6) Sr7U111 0.0124(7) 0.0019(7) Sr7U221 0.0142(9) -0.0043(11) Sr7U331 0.0230(8) -0.0152(8) Sr7U121 0.0126(6) -0.0022(6) Sr7U131 0.0205(6) -0.0023(6) Sr7U231 0.0095(6) -0.0082(7) Sr8U111 0.0441(10) 0.0193(10) Sr8U221 0.0197(10) 0.0124(12) Sr8U331 0.0083(7) 0.0129(7) Sr8U121 0.0263(8) 0.0082(8) Sr8U131 0.0154(6) 0.0162(7) Sr8U231 0.0047(6) 0.0028(7) Sr9U111 0 0 Sr9U221 0 0 Sr9U331 0 0 Sr9U121 -0.0002(8) -0.0022(8) Sr9U131 0 0 Sr9U231 -0.0017(7) 0.0011(7) Sr10U111 0 0 Sr10U221 0 0 Sr10U331 0 0 Sr10U121 -0.0031(7) -0.0014(8) Sr10U131 0 0 Sr10U231 0.0004(8) -0.0006(8) Sr11U111 0.0020(6) -0.0030(6) Sr11U221 0.0099(9) -0.0159(9) Sr11U331 -0.0020(6) -0.0004(6) Sr11U121 -0.0057(5) 0.0053(6) Sr11U131 -0.0030(4) -0.0014(5) Sr11U231 -0.0018(5) 0.0012(6) Ga1U111 -0.0033(6) 0.0007(6) Ga1U221 0.0019(9) -0.0004(9) Ga1U331 -0.0012(6) -0.0009(6) Ga1U121 0.0022(5) -0.0044(5) Ga1U131 0.0003(5) 0.0004(5) Ga1U231 -0.0014(6) -0.0024(5) Ga2U111 0.0048(6) -0.0027(6) Ga2U221 0.0026(9) 0.0002(9) Ga2U331 0.0013(6) -0.0002(6) Ga2U121 0.0016(5) 0.0005(6) Ga2U131 0.0054(5) -0.0016(5) Ga2U231 0.0042(6) 0.0023(6) Ga3U111 0.0052(6) -0.0026(6) Ga3U221 -0.0006(8) -0.0007(9) Ga3U331 0.0022(6) -0.0019(7) Ga3U121 0.0014(5) 0.0009(6) Ga3U131 -0.0006(5) 0.0015(5) Ga3U231 -0.0010(5) 0.0006(6) Ga4U111 0.0007(6) -0.0040(6) Ga4U221 0.0031(8) 0.0029(9) Ga4U331 0.0008(6) 0.0029(6) Ga4U121 0.0006(5) 0.0008(5) Ga4U131 0.0008(5) 0.0009(5) Ga4U231 0.0006(6) 0.0009(5) Ga5U111 0.0019(6) 0.0035(6) Ga5U221 0.0028(8) 0.0004(9) Ga5U331 0.0005(6) 0.0015(6) Ga5U121 -0.0005(5) 0.0043(5) Ga5U131 0.0018(5) 0.0027(5) Ga5U231 0.0002(5) -0.0005(6) Ga6U111 -0.0013(6) 0.0040(6) Ga6U221 -0.0026(9) 0.0018(9) Ga6U331 0.0009(6) 0.0017(6) Ga6U121 -0.0007(6) 0.0000(5) Ga6U131 -0.0005(5) -0.0024(5) Ga6U231 0.0001(6) -0.0009(5) O1U111 0.013(5) -0.010(5) O1U221 0.009(9) 0.003(7) O1U331 0.002(5) -0.004(5) O1U121 0.015(5) 0.004(5) O1U131 0.005(4) -0.005(4) O1U231 0.001(5) -0.008(4) O2U111 0.021(6) 0.017(6) O2U221 -0.002(8) 0.018(7) O2U331 -0.003(6) -0.008(5) O2U121 -0.004(5) -0.021(5) O2U131 0.001(4) -0.010(4) O2U231 -0.006(5) 0.001(5) O3U111 -0.028(5) 0.005(5) O3U221 -0.022(7) -0.004(7) O3U331 0.000(4) 0.000(4) O3U121 -0.015(5) 0.003(5) O3U131 0.002(4) 0.008(4) O3U231 0.006(4) 0.003(4) O4U111 -0.012(5) -0.009(5) O4U221 0.001(6) 0.000(6) O4U331 -0.013(5) 0.008(5) O4U121 0.003(4) -0.004(4) O4U131 -0.011(4) 0.000(4) O4U231 0.002(4) 0.002(4) O5U111 0.013(5) 0.003(5) O5U221 0.036(9) 0.013(10) O5U331 0.029(7) 0.045(8) O5U121 0.015(5) 0.006(5) O5U131 0.024(5) 0.018(5) O5U231 0.012(6) -0.006(6) O6U111 -0.006(4) -0.004(4) O6U221 0.006(6) 0.006(6) O6U331 0.000(4) -0.004(4) O6U121 -0.003(4) -0.007(4) O6U131 0.001(3) -0.007(3) O6U231 -0.005(4) -0.002(4) O7U111 -0.004(6) 0.060(8) O7U221 -0.012(7) 0.019(9) O7U331 -0.007(5) 0.002(5) O7U121 0.008(5) -0.041(6) O7U131 0.001(4) 0.006(5) O7U231 0.010(4) 0.002(5) O8U111 -0.002(4) -0.003(4) O8U221 0.014(8) 0.020(7) O8U331 0.012(5) 0.002(5) O8U121 0.008(4) 0.001(4) O8U131 -0.003(4) -0.003(3) O8U231 0.004(5) 0.013(4) O9U111 -0.004(4) 0.005(5) O9U221 -0.004(5) -0.004(5) O9U331 0.009(4) 0.003(4) O9U121 0.000(4) 0.001(4) O9U131 0.000(3) 0.007(3) O9U231 0.004(4) -0.007(4) O10U111 -0.009(5) 0.007(4) O10U221 0.001(6) 0.003(6) O10U331 0.002(5) -0.001(4) O10U121 -0.001(4) 0.003(4) O10U131 -0.005(4) -0.001(3) O10U231 0.006(4) 0.000(4) O11U111 -0.080(10) 0.010(9) O11U221 0.009(8) 0.004(8) O11U331 -0.023(7) 0.023(7) O11U121 0.014(7) -0.004(7) O11U131 -0.042(7) 0.028(6) O11U231 -0.006(6) -0.006(6) O12U111 0.009(4) -0.012(5) O12U221 -0.005(6) 0.009(8) O12U331 -0.003(5) 0.001(9) O12U121 0.003(4) 0.004(5) O12U131 0.001(4) -0.002(5) O12U231 0.004(4) -0.015(6) O13U111 0.004(5) 0.012(5) O13U221 -0.055(17) 0.105(19) O13U331 0.004(6) 0.033(7) O13U121 0.002(7) 0.004(8) O13U131 0.002(4) 0.008(5) O13U231 -0.013(8) 0.034(9) O14U111 0.007(6) 0.004(5) O14U221 -0.011(7) 0.022(7) O14U331 -0.003(4) -0.005(4) O14U121 0.002(4) 0.010(4) O14U131 0.008(4) -0.004(4) O14U231 0.004(4) 0.000(4) O15U111 0.006(4) -0.001(4) O15U221 -0.028(7) -0.013(10) O15U331 -0.003(5) -0.008(5) O15U121 0.005(4) 0.002(5) O15U131 -0.003(4) 0.002(4) O15U231 0.023(4) 0.009(5) O16U111 0.016(6) 0.011(7) O16U221 -0.003(7) 0.007(7) O16U331 -0.006(7) 0.012(7) O16U121 -0.004(5) 0.002(5) O16U131 0.002(5) 0.017(5) O16U231 0.005(5) 0.003(5) O17U111 -0.004(5) 0.002(4) O17U221 -0.004(10) -0.013(7) O17U331 -0.016(6) 0.004(5) O17U121 -0.017(4) 0.005(4) O17U131 -0.005(4) 0.000(4) O17U231 0.006(5) 0.002(4) O18U111 -0.059(9) -0.010(13) O18U221 -0.007(7) 0.012(9) O18U331 -0.009(6) 0.017(8) O18U121 0.014(6) 0.007(8) O18U131 -0.009(6) 0.009(8) O18U231 -0.001(5) 0.013(6) O19U111 -0.001(5) -0.029(6) O19U221 -0.012(8) -0.004(7) O19U331 0.010(5) -0.011(5) O19U121 -0.006(5) 0.008(5) O19U131 -0.003(4) -0.007(5) O19U231 0.000(5) 0.001(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Sr1 O1 . . yes 2.669(13) 2.487(13) 2.580(13) Sr1 O2 . . yes 2.792(11) 2.583(11) 2.686(11) Sr1 O7 . . yes 2.755(15) 2.661(17) 2.720(16) Sr1 O8 . . yes 2.965(13) 2.855(13) 2.912(13) Sr1 O9 . . yes 2.585(9) 2.449(9) 2.513(9) Sr1 O10 . 4_564 yes 2.604(11) 2.568(12) 2.583(12) Sr1 O11 . 4_565 yes 3.45(2) 2.899(19) 3.17(2) Sr1 O15 . 4_555 yes 3.026(14) 2.727(14) 2.872(15) Sr2 O2 . 4_564 yes 2.388(14) 2.318(14) 2.355(14) Sr2 O4 . . yes 2.877(13) 2.555(13) 2.713(13) Sr2 O8 . . yes 2.681(13) 2.565(13) 2.625(13) Sr2 O11 . . yes 2.928(16) 2.496(15) 2.704(15) Sr2 O12 . . yes 2.675(13) 2.527(15) 2.586(14) Sr2 O14 . . yes 2.731(12) 2.563(12) 2.645(12) Sr2 O16 . . yes 3.339(13) 2.664(13) 3.013(13) Sr3 O4 . . yes 2.564(12) 2.494(12) 2.534(12) Sr3 O8 . . yes 2.474(11) 2.414(10) 2.437(11) Sr3 O9 . . yes 2.477(11) 2.433(11) 2.455(11) Sr3 O10 . 4_564 yes 2.570(10) 2.460(10) 2.512(10) Sr3 O14 . . yes 2.540(11) 2.441(11) 2.486(11) Sr3 O17 . 3_566 yes 2.387(10) 2.315(10) 2.354(10) Sr4 O3 . 3_566 yes 2.619(13) 2.571(13) 2.594(13) Sr4 O4 . . yes 2.739(10) 2.687(10) 2.714(10) Sr4 O6 . 1_565 yes 3.150(11) 2.592(12) 2.872(12) Sr4 O6 . 3_565 yes 2.529(11) 2.472(10) 2.501(11) Sr4 O11 . . yes 2.91(2) 2.577(19) 2.74(2) Sr4 O14 . 3_565 yes 3.515(12) 2.642(12) 3.075(12) Sr4 O17 . 3_566 yes 2.837(14) 2.425(14) 2.629(14) Sr5 O1 . . yes 2.567(11) 2.458(12) 2.505(12) Sr5 O2 . . yes 2.590(14) 2.430(14) 2.509(14) Sr5 O13 . 7_556 yes 2.480(15) 2.288(14) 2.384(14) Sr5 O15 . 4_555 yes 2.559(11) 2.503(11) 2.530(11) Sr5 O18 . 1_545 yes 2.622(16) 2.467(17) 2.527(16) Sr5 O19 . 4_555 yes 2.532(12) 2.374(12) 2.456(12) Sr6 O1 . 1_565 yes 3.493(14) 2.895(14) 3.199(14) Sr6 O4 . . yes 2.874(10) 2.699(10) 2.776(10) Sr6 O7 . . yes 3.803(15) 2.571(15) 3.188(16) Sr6 O8 . . yes 3.718(13) 2.948(13) 3.330(13) Sr6 O10 . 4_564 yes 2.483(12) 2.387(12) 2.427(12) Sr6 O12 . . yes 3.829(13) 2.673(13) 3.238(14) Sr6 O15 . 4_565 yes 2.630(14) 2.412(13) 2.516(14) Sr6 O16 . . yes 3.107(16) 2.637(16) 2.882(16) Sr6 O18 . . yes 3.354(14) 2.383(14) 2.867(15) Sr7 O1 . . yes 2.685(13) 2.533(12) 2.608(13) Sr7 O5 . . yes 3.156(16) 2.595(15) 2.867(16) Sr7 O5 . 6_545 yes 2.715(17) 2.466(17) 2.597(17) Sr7 O7 . . yes 3.347(15) 2.377(16) 2.865(16) Sr7 O13 . . yes 3.88(2) 2.621(18) 3.24(2) Sr7 O13 . 7_556 yes 2.83(2) 2.530(19) 2.65(2) Sr7 O16 . 6_545 yes 3.261(16) 2.449(16) 2.849(16) Sr7 O19 . 6_555 yes 3.474(15) 2.554(15) 3.030(15) Sr8 O6 . . yes 3.560(11) 2.796(11) 3.182(11) Sr8 O8 . . yes 2.572(13) 2.416(13) 2.490(13) Sr8 O12 . 1_545 yes 2.800(13) 2.433(13) 2.603(14) Sr8 O14 . . yes 2.609(12) 2.430(12) 2.516(12) Sr8 O15 . . yes 2.669(12) 2.636(14) 2.651(13) Sr8 O18 . 4_564 yes 2.607(18) 2.450(19) 2.51(2) Sr8 O19 . . yes 3.275(13) 2.701(13) 2.986(13) Sr9 O3 . 3_566 yes 2.431(13) 2.368(12) 2.401(12) Sr9 O3 . 4_564 yes 2.431(13) 2.368(12) 2.401(12) Sr9 O4 . . yes 3.368(13) 2.495(13) 2.921(13) Sr9 O4 . 2_555 yes 3.368(13) 2.495(13) 2.930(13) Sr9 O10 . 3_566 yes 3.590(10) 2.837(11) 3.214(11) Sr9 O10 . 4_564 yes 3.590(10) 2.837(11) 3.207(11) Sr9 O17 . 3_566 yes 2.716(14) 2.527(13) 2.607(14) Sr9 O17 . 4_564 yes 2.716(14) 2.527(13) 2.605(14) Sr10 O3 . 3_556 yes 2.619(13) 2.426(12) 2.521(12) Sr10 O3 . 4_554 yes 2.619(13) 2.426(12) 2.523(12) Sr10 O9 . . yes 2.483(11) 2.412(11) 2.448(11) Sr10 O9 . 2_555 yes 2.483(11) 2.412(11) 2.448(11) Sr10 O17 . 3_566 yes 3.731(14) 2.965(14) 3.345(14) Sr10 O17 . 4_564 yes 3.731(14) 2.965(14) 3.352(14) Sr11 O1 . 6_555 yes 3.635(14) 2.873(13) 3.250(14) Sr11 O5 . . yes 2.410(17) 2.318(16) 2.361(16) Sr11 O7 . 6_545 yes 3.178(16) 2.806(16) 2.991(16) Sr11 O13 . 6_545 yes 3.58(2) 2.73(2) 3.13(2) Sr11 O13 . 4_564 yes 3.32(2) 2.37(2) 2.85(2) Sr11 O16 . 6_545 yes 2.932(13) 2.552(13) 2.761(13) Sr11 O18 . 6_545 yes 3.389(19) 2.693(18) 3.02(2) Sr11 O18 . 4_564 yes 3.543(14) 2.490(14) 3.013(16) Sr11 O19 . . yes 2.494(14) 2.425(15) 2.454(15) Ga1 O10 . 1_554 yes 1.829(12) 1.807(12) 1.819(12) Ga1 O11 . . yes 1.901(16) 1.822(16) 1.866(16) Ga1 O14 . . yes 1.870(11) 1.808(10) 1.831(10) Ga1 O17 . 1_554 yes 1.857(10) 1.810(10) 1.831(10) Ga2 O3 . 1_564 yes 1.854(11) 1.787(11) 1.812(11) Ga2 O6 . 1_565 yes 1.925(11) 1.858(11) 1.896(11) Ga2 O11 . . yes 1.854(16) 1.794(16) 1.821(16) Ga2 O15 . 1_565 yes 1.844(12) 1.794(12) 1.816(12) Ga3 O4 . . yes 1.852(12) 1.825(12) 1.840(12) Ga3 O6 . 1_565 yes 1.881(10) 1.831(10) 1.858(10) Ga3 O9 . 1_565 yes 1.834(11) 1.792(11) 1.812(11) Ga3 O12 . . yes 1.921(11) 1.867(13) 1.892(12) Ga4 O1 . 1_565 yes 1.833(12) 1.803(12) 1.817(12) Ga4 O12 . . yes 1.917(11) 1.836(11) 1.884(11) Ga4 O16 . . yes 1.891(14) 1.850(15) 1.874(14) Ga4 O19 . 1_565 yes 1.826(14) 1.782(14) 1.806(14) Ga5 O5 . . yes 1.798(14) 1.744(15) 1.773(14) Ga5 O7 . . yes 1.891(12) 1.779(13) 1.836(13) Ga5 O8 . . yes 1.842(10) 1.806(10) 1.822(10) Ga5 O16 . . yes 1.915(14) 1.857(15) 1.879(14) Ga6 O2 . . yes 1.821(14) 1.789(14) 1.804(14) Ga6 O7 . . yes 1.936(13) 1.795(12) 1.860(12) Ga6 O13 . . yes 1.894(13) 1.689(13) 1.794(13) Ga6 O18 . . yes 1.877(16) 1.776(17) 1.824(17) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av O1 Sr1 O2 . . . yes 90.7(4) 81.8(4) 86.3(4) O1 Sr1 O7 . . . yes 78.8(5) 74.4(5) 76.7(5) O1 Sr1 O8 . . . yes 98.7(4) 87.3(4) 93.0(4) O1 Sr1 O9 . . . yes 118.5(4) 99.3(4) 108.9(4) O1 Sr1 O10 . . 4_564 yes 169.9(4) 156.0(4) 163.2(4) O1 Sr1 O11 . . 4_565 yes 137.6(4) 127.2(4) 131.7(4) O1 Sr1 O12 . . 1_545 yes 59.1(3) 53.7(3) 56.0(3) O1 Sr1 O15 . . 4_555 yes 82.1(4) 69.9(4) 76.2(4) O2 Sr1 O7 . . . yes 65.4(4) 61.4(4) 63.5(4) O2 Sr1 O8 . . . yes 124.8(4) 121.3(4) 123.0(4) O2 Sr1 O9 . . . yes 155.5(4) 149.6(4) 152.5(4) O2 Sr1 O10 . . 4_564 yes 96.1(4) 89.9(4) 93.0(4) O2 Sr1 O11 . . 4_565 yes 82.7(4) 71.0(4) 77.1(4) O2 Sr1 O12 . . 1_545 yes 144.4(4) 137.8(4) 141.4(4) O2 Sr1 O15 . . 4_555 yes 78.5(4) 71.8(4) 75.2(4) O7 Sr1 O8 . . . yes 63.8(3) 59.2(3) 61.5(3) O7 Sr1 O9 . . . yes 142.1(4) 138.0(4) 140.4(4) O7 Sr1 O10 . . 4_564 yes 99.2(4) 78.3(4) 88.8(4) O7 Sr1 O11 . . 4_565 yes 138.4(4) 121.3(4) 129.6(4) O7 Sr1 O12 . . 1_545 yes 116.5(4) 99.2(3) 107.4(4) O7 Sr1 O15 . . 4_555 yes 136.7(3) 125.5(3) 131.1(3) O8 Sr1 O9 . . . yes 81.3(3) 78.8(3) 80.2(3) O8 Sr1 O10 . . 4_564 yes 77.1(4) 71.3(4) 74.2(4) O8 Sr1 O11 . . 4_565 yes 140.0(4) 127.6(3) 133.6(4) O8 Sr1 O12 . . 1_545 yes 73.9(4) 65.8(3) 69.6(4) O8 Sr1 O15 . . 4_555 yes 164.8(4) 151.8(4) 158.4(4) O9 Sr1 O10 . . 4_564 yes 78.8(3) 78.0(3) 78.5(3) O9 Sr1 O11 . . 4_565 yes 80.3(4) 72.3(4) 75.9(4) O9 Sr1 O12 . . 1_545 yes 59.9(3) 52.5(3) 56.1(3) O9 Sr1 O15 . . 4_555 yes 87.2(3) 85.2(3) 86.3(3) O10 Sr1 O11 4_564 . 4_565 yes 66.1(4) 58.9(4) 62.5(4) O10 Sr1 O12 4_564 . 1_545 yes 132.2(3) 118.4(3) 125.0(3) O10 Sr1 O15 4_564 . 4_555 yes 124.6(4) 113.9(4) 119.2(4) O11 Sr1 O12 4_565 . 1_545 yes 123.7(4) 121.9(3) 122.6(4) O11 Sr1 O15 4_565 . 4_555 yes 58.9(4) 55.1(4) 56.9(4) O2 Sr2 O4 4_564 . . yes 179.7(4) 164.2(4) 171.8(4) O2 Sr2 O8 4_564 . . yes 106.4(4) 99.3(4) 102.8(4) O2 Sr2 O11 4_564 . . yes 98.7(5) 86.2(5) 92.8(5) O2 Sr2 O12 4_564 . . yes 123.9(4) 95.8(5) 110.2(5) O2 Sr2 O14 4_564 . . yes 107.6(4) 91.1(4) 99.4(4) O2 Sr2 O15 4_564 . 1_565 yes 70.2(4) 65.5(4) 68.0(4) O2 Sr2 O16 4_564 . . yes 96.6(4) 78.9(4) 87.7(4) O4 Sr2 O8 . . . yes 86.8(4) 78.3(3) 82.3(4) O4 Sr2 O11 . . . yes 89.7(5) 79.5(4) 84.6(5) O4 Sr2 O12 . . . yes 69.2(4) 61.6(4) 65.5(4) O4 Sr2 O14 . . . yes 86.1(4) 81.9(4) 83.9(4) O4 Sr2 O15 . . 1_565 yes 112.8(3) 100.8(3) 106.9(3) O4 Sr2 O16 . . . yes 99.8(4) 85.3(4) 92.8(4) O8 Sr2 O11 . . . yes 136.6(5) 127.7(4) 131.9(4) O8 Sr2 O12 . . . yes 128.7(4) 96.0(4) 112.3(4) O8 Sr2 O14 . . . yes 69.2(3) 68.1(3) 68.7(3) O8 Sr2 O15 . . 1_565 yes 172.2(3) 168.5(3) 170.4(3) O8 Sr2 O16 . . . yes 67.9(4) 57.6(4) 62.7(4) O11 Sr2 O12 . . . yes 113.8(4) 89.3(5) 102.5(4) O11 Sr2 O14 . . . yes 67.5(4) 62.0(4) 64.3(4) O11 Sr2 O15 . . 1_565 yes 59.2(4) 47.3(4) 53.6(4) O11 Sr2 O16 . . . yes 171.3(4) 156.2(5) 163.7(5) O12 Sr2 O14 . . . yes 150.7(4) 143.1(4) 146.4(4) O12 Sr2 O15 . . 1_565 yes 87.9(4) 53.1(3) 70.2(4) O12 Sr2 O16 . . . yes 67.7(4) 57.0(4) 62.6(4) O14 Sr2 O15 . . 1_565 yes 115.4(3) 113.7(3) 114.3(3) O14 Sr2 O16 . . . yes 136.7(4) 125.4(3) 130.8(4) O4 Sr3 O8 . . . yes 90.8(4) 88.6(4) 89.8(4) O4 Sr3 O9 . . . yes 164.5(3) 152.7(4) 158.7(4) O4 Sr3 O10 . . 4_564 yes 81.9(4) 74.0(4) 78.0(4) O4 Sr3 O14 . . . yes 91.7(4) 90.4(4) 91.1(4) O4 Sr3 O17 . . 3_566 yes 82.7(5) 79.7(4) 81.2(4) O8 Sr3 O9 . . . yes 94.6(4) 88.7(4) 91.6(4) O8 Sr3 O10 . . 4_564 yes 87.9(4) 81.2(4) 84.4(4) O8 Sr3 O14 . . . yes 76.1(4) 72.7(4) 74.3(4) O8 Sr3 O17 . . 3_566 yes 170.9(5) 159.4(4) 165.7(5) O9 Sr3 O10 . . 4_564 yes 82.8(4) 79.3(4) 81.0(4) O9 Sr3 O14 . . . yes 115.2(4) 104.3(4) 109.8(4) O9 Sr3 O17 . . 3_566 yes 105.2(4) 94.6(4) 100.0(4) O10 Sr3 O14 4_564 . . yes 158.8(4) 153.3(4) 156.1(4) O10 Sr3 O17 4_564 . 3_566 yes 111.9(4) 95.6(4) 103.6(4) O14 Sr3 O17 . . 3_566 yes 104.5(4) 86.7(4) 95.5(4) O3 Sr4 O4 3_566 . . yes 79.9(4) 70.1(4) 74.9(4) O3 Sr4 O6 3_566 . 1_565 yes 82.5(4) 80.6(4) 81.5(4) O3 Sr4 O6 3_566 . 3_565 yes 69.1(3) 66.9(3) 68.0(3) O3 Sr4 O11 3_566 . . yes 144.5(4) 139.5(5) 142.0(4) O3 Sr4 O14 3_566 . 3_565 yes 92.2(4) 86.4(3) 89.3(4) O3 Sr4 O17 3_566 . 1_554 yes 162.7(4) 154.0(3) 158.7(3) O3 Sr4 O17 3_566 . 3_566 yes 84.4(4) 81.3(4) 82.9(4) O4 Sr4 O6 . . 1_565 yes 69.4(3) 61.1(3) 65.0(3) O4 Sr4 O6 . . 3_565 yes 142.5(4) 127.0(4) 134.7(4) O4 Sr4 O11 . . . yes 88.2(4) 79.3(4) 83.7(4) O4 Sr4 O14 . . 3_565 yes 135.2(3) 132.9(3) 134.0(3) O4 Sr4 O17 . . 1_554 yes 122.8(3) 118.5(3) 120.6(3) O4 Sr4 O17 . . 3_566 yes 76.3(3) 70.4(3) 73.2(3) O6 Sr4 O6 1_565 . 3_565 yes 87.5(3) 81.1(3) 84.3(3) O6 Sr4 O11 1_565 . . yes 63.6(4) 58.9(4) 61.0(4) O6 Sr4 O14 1_565 . 3_565 yes 158.8(3) 152.2(3) 155.7(3) O6 Sr4 O17 1_565 . 1_554 yes 118.2(3) 115.3(3) 116.6(3) O6 Sr4 O17 1_565 . 3_566 yes 143.9(3) 131.8(3) 137.7(3) O6 Sr4 O6 3_565 . 1_565 yes 87.5(3) 81.1(3) 84.3(3) O6 Sr4 O11 3_565 . . yes 116.7(4) 103.8(4) 110.3(4) O6 Sr4 O14 3_565 . 3_565 yes 77.1(4) 65.4(3) 71.3(3) O6 Sr4 O17 3_565 . 1_554 yes 111.0(3) 93.7(3) 102.4(3) O6 Sr4 O17 3_565 . 3_566 yes 133.0(3) 115.8(4) 124.8(4) O11 Sr4 O14 . . 3_565 yes 128.9(4) 125.5(4) 127.2(4) O11 Sr4 O17 . . 1_554 yes 60.0(4) 56.6(4) 58.4(4) O11 Sr4 O17 . . 3_566 yes 121.3(4) 120.1(4) 120.7(4) O14 Sr4 O17 3_565 . 1_554 yes 71.1(3) 68.9(3) 70.0(3) O14 Sr4 O17 3_565 . 3_566 yes 66.5(3) 57.5(3) 62.2(3) O17 Sr4 O17 3_566 . 1_554 yes 91.8(4) 84.7(4) 88.3(4) O1 Sr5 O2 . . . yes 95.6(4) 88.1(4) 91.8(4) O1 Sr5 O13 . . 7_556 yes 86.1(5) 81.3(5) 83.0(5) O1 Sr5 O15 . . 4_555 yes 88.6(4) 79.3(4) 83.9(4) O1 Sr5 O18 . . 1_545 yes 100.6(5) 89.8(5) 94.6(5) O1 Sr5 O19 . . 4_555 yes 177.1(5) 158.9(4) 164.7(5) O2 Sr5 O13 . . 7_556 yes 124.2(7) 85.8(7) 105.0(7) O2 Sr5 O15 . . 4_555 yes 95.0(5) 75.2(5) 85.0(5) O2 Sr5 O18 . . 1_545 yes 172.8(6) 144.5(6) 158.8(6) O2 Sr5 O19 . . 4_555 yes 103.3(4) 90.1(4) 96.5(4) O13 Sr5 O15 7_556 . 4_555 yes 166.3(5) 158.4(6) 161.8(6) O13 Sr5 O18 7_556 . 1_545 yes 99.3(8) 91.2(8) 95.3(8) O13 Sr5 O19 7_556 . 4_555 yes 95.5(5) 77.9(5) 87.5(5) O15 Sr5 O18 4_555 . 1_545 yes 82.5(6) 70.2(6) 76.2(6) O15 Sr5 O19 4_555 . 4_555 yes 114.5(4) 95.2(4) 104.8(4) O18 Sr5 O19 1_545 . 4_555 yes 87.4(5) 72.7(5) 79.3(5) O1 Sr6 O4 1_565 . . yes 115.5(3) 102.4(3) 109.4(3) O1 Sr6 O7 1_565 . . yes 95.6(3) 94.5(4) 94.9(4) O1 Sr6 O8 1_565 . . yes 115.4(3) 108.5(3) 111.9(3) O1 Sr6 O10 1_565 . 4_564 yes 175.9(3) 168.2(4) 171.4(3) O1 Sr6 O12 1_565 . . yes 58.0(3) 52.2(3) 54.8(3) O1 Sr6 O15 1_565 . 4_565 yes 73.1(4) 68.6(4) 70.9(4) O1 Sr6 O16 1_565 . . yes 58.6(4) 53.8(4) 56.5(4) O1 Sr6 O18 1_565 . . yes 82.9(5) 67.7(4) 74.9(4) O4 Sr6 O7 . . . yes 129.3(4) 113.1(3) 121.3(3) O4 Sr6 O8 . . . yes 73.6(3) 65.2(3) 69.4(3) O4 Sr6 O10 . . 4_564 yes 80.0(3) 69.6(3) 75.0(3) O4 Sr6 O12 . . . yes 60.9(4) 50.6(3) 55.9(3) O4 Sr6 O15 . . 4_565 yes 117.8(4) 108.2(4) 113.1(4) O4 Sr6 O16 . . . yes 107.7(4) 81.2(4) 94.8(4) O4 Sr6 O18 . . . yes 177.1(4) 169.4(5) 173.5(5) O7 Sr6 O8 . . . yes 57.7(3) 47.5(2) 52.2(3) O7 Sr6 O10 . . 4_564 yes 88.6(4) 73.5(4) 81.1(4) O7 Sr6 O12 . . . yes 119.5(4) 105.5(3) 112.1(4) O7 Sr6 O15 . . 4_565 yes 129.0(3) 120.1(4) 124.8(3) O7 Sr6 O16 . . . yes 59.3(4) 53.6(4) 56.4(4) O7 Sr6 O18 . . . yes 57.6(5) 53.1(4) 55.2(4) O8 Sr6 O10 . . 4_564 yes 75.2(4) 61.5(3) 68.5(3) O8 Sr6 O12 . . . yes 86.7(4) 78.6(3) 82.3(4) O8 Sr6 O15 . . 4_565 yes 177.2(3) 172.1(4) 174.7(4) O8 Sr6 O16 . . . yes 61.3(4) 50.6(3) 56.0(4) O8 Sr6 O18 . . . yes 111.3(4) 103.1(5) 107.2(4) O10 Sr6 O12 4_564 . . yes 132.9(3) 126.2(3) 129.0(3) O10 Sr6 O15 4_564 . 4_565 yes 119.0(4) 97.9(4) 108.4(4) O10 Sr6 O16 4_564 . . yes 134.0(4) 111.7(4) 122.9(4) O10 Sr6 O18 4_564 . . yes 106.7(4) 92.6(5) 100.1(4) O12 Sr6 O15 . . 4_565 yes 104.9(4) 99.5(5) 102.1(4) O12 Sr6 O16 . . . yes 63.1(4) 50.4(3) 56.7(4) O12 Sr6 O18 . . . yes 132.0(5) 123.6(4) 127.7(5) O15 Sr6 O16 4_565 . . yes 131.5(4) 120.2(4) 126.2(4) O15 Sr6 O18 4_565 . . yes 72.7(5) 68.0(4) 70.0(5) O16 Sr6 O18 . . . yes 94.3(5) 77.3(5) 85.8(5) O1 Sr7 O2 . . 7_556 yes 138.1(4) 123.2(3) 130.7(4) O1 Sr7 O5 . . . yes 108.3(3) 84.4(4) 96.3(4) O1 Sr7 O5 . . 6_545 yes 84.4(4) 75.8(4) 79.9(4) O1 Sr7 O7 . . . yes 80.6(5) 66.5(4) 73.6(5) O1 Sr7 O13 . . . yes 110.6(4) 97.1(4) 103.8(4) O1 Sr7 O13 . . 7_556 yes 77.7(5) 74.6(4) 76.0(4) O1 Sr7 O16 . . 6_545 yes 143.4(4) 126.9(4) 134.9(4) O1 Sr7 O19 . . 6_555 yes 167.3(4) 137.7(4) 152.4(4) O5 Sr7 O5 . . 6_545 yes 116.0(5) 94.8(5) 105.9(5) O5 Sr7 O7 . . . yes 63.6(4) 59.3(4) 61.6(4) O5 Sr7 O13 . . . yes 115.1(6) 92.3(5) 103.2(5) O5 Sr7 O13 . . 7_556 yes 168.6(4) 158.6(7) 163.4(5) O5 Sr7 O16 . . 6_545 yes 76.5(4) 66.3(4) 70.9(4) O5 Sr7 O19 . . 6_555 yes 69.4(4) 61.4(3) 65.4(4) O5 Sr7 O5 6_545 . . yes 116.0(5) 94.8(5) 105.9(5) O5 Sr7 O7 6_545 . . yes 157.5(4) 140.7(4) 148.9(4) O5 Sr7 O13 6_545 . . yes 152.0(5) 147.5(4) 149.3(5) O5 Sr7 O13 6_545 . 7_556 yes 89.1(7) 72.7(6) 80.8(6) O5 Sr7 O16 6_545 . 6_545 yes 69.1(5) 58.7(4) 64.0(4) O5 Sr7 O19 6_545 . 6_555 yes 128.6(4) 116.2(4) 122.6(4) O7 Sr7 O13 . . . yes 60.1(4) 50.6(4) 55.8(4) O7 Sr7 O13 . . 7_556 yes 114.5(5) 99.3(6) 107.3(5) O7 Sr7 O16 . . 6_545 yes 130.4(4) 123.1(5) 127.2(4) O7 Sr7 O19 . . 6_555 yes 89.2(5) 71.9(4) 79.6(4) O13 Sr7 O13 . . 7_556 yes 78.0(7) 64.8(7) 71.3(7) O13 Sr7 O16 . . 6_545 yes 129.1(4) 113.3(4) 121.0(4) O13 Sr7 O19 . . 6_555 yes 73.5(6) 57.2(4) 64.7(5) O13 Sr7 O13 7_556 . . yes 78.0(6) 64.8(7) 71.3(7) O13 Sr7 O16 7_556 . 6_545 yes 126.2(4) 115.0(4) 120.6(4) O13 Sr7 O19 7_556 . 6_555 yes 134.7(4) 103.3(5) 119.2(5) O16 Sr7 O19 6_545 . 6_555 yes 64.2(4) 57.6(4) 60.9(4) O6 Sr8 O8 . . . yes 112.6(4) 100.8(3) 106.5(3) O6 Sr8 O12 . . 1_545 yes 65.6(3) 53.3(3) 59.3(3) O6 Sr8 O14 . . . yes 72.6(4) 65.5(4) 69.1(4) O6 Sr8 O15 . . . yes 66.2(4) 61.0(3) 63.5(3) O6 Sr8 O18 . . 4_564 yes 139.2(4) 131.9(4) 135.9(4) O6 Sr8 O19 . . . yes 120.5(4) 107.9(3) 113.9(4) O8 Sr8 O12 . . 1_545 yes 99.1(5) 88.4(4) 93.5(5) O8 Sr8 O14 . . . yes 75.3(4) 70.5(3) 72.8(3) O8 Sr8 O15 . . . yes 178.4(4) 160.4(4) 169.2(4) O8 Sr8 O18 . . 4_564 yes 121.6(5) 109.2(5) 115.5(5) O8 Sr8 O19 . . . yes 103.4(3) 94.2(4) 99.0(4) O12 Sr8 O14 1_545 . . yes 123.5(4) 115.1(4) 119.6(4) O12 Sr8 O15 1_545 . . yes 91.2(4) 76.8(4) 84.3(4) O12 Sr8 O18 1_545 . 4_564 yes 137.2(5) 113.6(5) 125.1(5) O12 Sr8 O19 1_545 . . yes 63.4(4) 56.0(4) 59.7(4) O14 Sr8 O15 . . . yes 105.5(4) 92.2(4) 98.9(4) O14 Sr8 O18 . . 4_564 yes 126.1(5) 99.6(5) 113.0(5) O14 Sr8 O19 . . . yes 173.3(3) 166.4(4) 169.9(4) O15 Sr8 O18 . . 4_564 yes 78.3(4) 70.4(5) 74.2(5) O15 Sr8 O19 . . . yes 93.2(4) 84.0(4) 88.8(4) O18 Sr8 O19 4_564 . . yes 77.2(5) 63.6(4) 70.1(5) O3 Sr9 O3 3_566 . 4_564 yes 90.2(4) 89.0(4) 89.6(4) O3 Sr9 O4 3_566 . . yes 77.8(4) 69.2(4) 73.9(4) O3 Sr9 O4 3_566 . 2_555 yes 102.6(4) 81.5(4) 91.9(4) O3 Sr9 O10 3_566 . 3_566 yes 97.5(3) 77.0(3) 87.2(3) O3 Sr9 O10 3_566 . 4_564 yes 147.9(4) 124.8(4) 136.4(4) O3 Sr9 O17 3_566 . 3_566 yes 91.0(4) 82.3(4) 87.3(4) O3 Sr9 O17 3_566 . 4_564 yes 178.7(4) 144.4(4) 161.5(4) O3 Sr9 O3 4_564 . 3_566 yes 90.2(4) 89.0(4) 89.6(4) O3 Sr9 O4 4_564 . . yes 102.6(4) 81.5(4) 92.1(4) O3 Sr9 O4 4_564 . 2_555 yes 77.8(4) 69.2(4) 73.8(4) O3 Sr9 O10 4_564 . 3_566 yes 147.9(4) 124.8(4) 136.2(4) O3 Sr9 O10 4_564 . 4_564 yes 97.5(3) 77.0(3) 87.4(3) O3 Sr9 O17 4_564 . 3_566 yes 178.7(4) 144.4(4) 161.8(4) O3 Sr9 O17 4_564 . 4_564 yes 91.0(4) 82.3(4) 87.2(4) O4 Sr9 O4 . . 2_555 yes 160.7(3) 157.9(3) 159.3(3) O4 Sr9 O10 . . 3_566 yes 130.4(3) 125.0(3) 128.2(3) O4 Sr9 O10 . . 4_564 yes 70.1(3) 56.1(3) 62.7(3) O4 Sr9 O17 . . 3_566 yes 76.1(4) 63.1(3) 69.9(3) O4 Sr9 O17 . . 4_564 yes 137.8(4) 112.0(3) 124.5(3) O4 Sr9 O4 2_555 . . yes 160.7(3) 157.9(3) 159.3(3) O4 Sr9 O10 2_555 . 3_566 yes 70.1(3) 56.1(3) 62.6(3) O4 Sr9 O10 2_555 . 4_564 yes 130.4(3) 125.0(3) 128.2(3) O4 Sr9 O17 2_555 . 3_566 yes 137.8(4) 112.0(3) 124.3(3) O4 Sr9 O17 2_555 . 4_564 yes 76.1(4) 63.1(3) 69.8(3) O10 Sr9 O10 3_566 . 4_564 yes 122.9(3) 122.1(3) 122.5(3) O10 Sr9 O17 3_566 . 3_566 yes 67.7(3) 56.3(3) 61.8(3) O10 Sr9 O17 3_566 . 4_564 yes 82.4(3) 79.8(3) 81.3(3) O10 Sr9 O10 4_564 . 3_566 yes 122.9(3) 122.1(3) 122.5(3) O10 Sr9 O17 4_564 . 3_566 yes 82.4(3) 79.8(3) 81.3(3) O10 Sr9 O17 4_564 . 4_564 yes 67.7(3) 56.3(3) 61.9(3) O17 Sr9 O17 3_566 . 4_564 yes 99.2(4) 98.6(4) 98.9(4) O17 Sr9 O17 4_564 . 3_566 yes 99.2(4) 98.6(4) 98.9(4) O3 Sr10 O3 3_556 . 4_554 yes 84.3(4) 84.1(4) 84.2(4) O3 Sr10 O9 3_556 . . yes 95.7(4) 91.3(4) 93.5(4) O3 Sr10 O9 3_556 . 2_555 yes 90.1(4) 87.0(4) 88.5(4) O3 Sr10 O11 3_556 . 3_565 yes 63.6(4) 57.3(4) 60.4(4) O3 Sr10 O11 3_556 . 4_565 yes 147.6(4) 136.0(4) 141.9(4) O3 Sr10 O17 3_556 . 3_566 yes 107.1(3) 100.1(4) 103.7(4) O3 Sr10 O17 3_556 . 4_564 yes 169.7(3) 158.2(3) 163.8(3) O3 Sr10 O3 4_554 . 3_556 yes 84.3(4) 84.1(4) 84.2(4) O3 Sr10 O9 4_554 . . yes 90.1(4) 87.0(4) 88.5(4) O3 Sr10 O9 4_554 . 2_555 yes 95.7(4) 91.3(4) 93.5(4) O3 Sr10 O11 4_554 . 3_565 yes 147.6(4) 136.0(4) 141.8(4) O3 Sr10 O11 4_554 . 4_565 yes 63.6(4) 57.3(4) 60.5(4) O3 Sr10 O17 4_554 . 3_566 yes 169.7(3) 158.2(3) 163.9(3) O3 Sr10 O17 4_554 . 4_564 yes 107.1(3) 100.1(4) 103.8(4) O9 Sr10 O9 . . 2_555 yes 177.3(4) 174.8(3) 175.9(3) O9 Sr10 O11 . . 3_565 yes 114.8(4) 94.8(4) 105.2(4) O9 Sr10 O11 . . 4_565 yes 81.0(4) 68.6(4) 74.4(4) O9 Sr10 O17 . . 3_566 yes 81.6(3) 73.2(3) 77.3(3) O9 Sr10 O17 . . 4_564 yes 103.5(3) 97.6(3) 100.6(3) O9 Sr10 O9 2_555 . . yes 177.3(4) 174.8(3) 175.9(3) O9 Sr10 O11 2_555 . 3_565 yes 81.0(4) 68.6(4) 74.3(4) O9 Sr10 O11 2_555 . 4_565 yes 114.8(4) 94.8(4) 105.0(4) O9 Sr10 O17 2_555 . 3_566 yes 103.5(3) 97.6(3) 100.6(3) O9 Sr10 O17 2_555 . 4_564 yes 81.6(3) 73.2(3) 77.2(3) O17 Sr10 O17 3_566 . 4_564 yes 72.1(3) 72.0(3) 72.0(3) O17 Sr10 O17 4_564 . 3_566 yes 72.1(3) 72.0(3) 72.0(3) O1 Sr11 O5 6_555 . . yes 78.0(4) 64.3(4) 71.2(4) O1 Sr11 O5 6_555 . 6_545 yes 111.7(3) 103.2(3) 107.8(3) O1 Sr11 O7 6_555 . 6_545 yes 106.8(4) 88.3(4) 97.6(4) O1 Sr11 O13 6_555 . 6_545 yes 132.7(4) 119.2(5) 127.1(4) O1 Sr11 O13 6_555 . 4_564 yes 63.3(4) 62.5(4) 62.9(4) O1 Sr11 O16 6_555 . 6_545 yes 63.8(4) 51.0(3) 57.2(4) O1 Sr11 O18 6_555 . 6_545 yes 80.8(5) 65.4(3) 72.7(4) O1 Sr11 O18 6_555 . 4_564 yes 124.2(5) 117.4(4) 120.5(4) O1 Sr11 O19 6_555 . . yes 161.2(4) 154.1(4) 157.6(4) O5 Sr11 O5 . . 6_545 yes 99.0(5) 83.0(5) 91.2(5) O5 Sr11 O7 . . 6_545 yes 139.6(4) 134.5(4) 137.2(4) O5 Sr11 O13 . . 6_545 yes 165.6(4) 149.8(4) 157.6(4) O5 Sr11 O13 . . 4_564 yes 87.1(7) 75.3(5) 80.9(6) O5 Sr11 O16 . . 6_545 yes 81.4(5) 80.1(4) 80.7(4) O5 Sr11 O18 . . 6_545 yes 149.0(5) 132.3(4) 141.6(5) O5 Sr11 O18 . . 4_564 yes 94.9(5) 87.4(5) 91.3(5) O5 Sr11 O19 . . . yes 94.1(5) 87.4(5) 90.9(5) O7 Sr11 O13 6_545 . 6_545 yes 63.9(5) 51.1(3) 57.8(4) O7 Sr11 O13 6_545 . 4_564 yes 133.2(4) 130.1(4) 131.4(5) O7 Sr11 O16 6_545 . 6_545 yes 63.6(4) 58.8(4) 60.7(4) O7 Sr11 O18 6_545 . 6_545 yes 58.5(4) 55.9(4) 57.3(4) O7 Sr11 O18 6_545 . 4_564 yes 132.7(4) 122.4(4) 127.4(4) O7 Sr11 O19 6_545 . . yes 92.5(5) 83.0(4) 87.5(5) O13 Sr11 O13 6_545 . 4_564 yes 113.9(5) 81.4(7) 98.8(6) O13 Sr11 O16 6_545 . 6_545 yes 122.1(4) 109.2(4) 115.1(4) O13 Sr11 O18 6_545 . 6_545 yes 58.5(5) 52.9(5) 56.3(4) O13 Sr11 O18 6_545 . 4_564 yes 75.0(4) 67.9(4) 71.6(4) O13 Sr11 O19 6_545 . . yes 81.2(5) 63.9(4) 72.3(5) O13 Sr11 O13 4_564 . 6_545 yes 113.9(5) 81.4(7) 98.8(6) O13 Sr11 O16 4_564 . 6_545 yes 126.1(4) 112.6(5) 119.2(5) O13 Sr11 O18 4_564 . 6_545 yes 77.6(5) 74.5(5) 75.7(5) O13 Sr11 O18 4_564 . 4_564 yes 62.0(5) 55.6(4) 58.7(5) O13 Sr11 O19 4_564 . . yes 133.4(4) 121.4(4) 127.5(4) O16 Sr11 O18 6_545 . 6_545 yes 106.0(5) 67.4(4) 86.3(5) O16 Sr11 O18 6_545 . 4_564 yes 176.1(5) 167.0(6) 169.6(5) O16 Sr11 O19 6_545 . . yes 124.9(4) 93.8(4) 109.5(4) O18 Sr11 O18 6_545 . 4_564 yes 112.2(4) 86.9(6) 100.0(5) O18 Sr11 O19 6_545 . . yes 134.1(4) 119.3(5) 126.8(5) O18 Sr11 O18 4_564 . 6_545 yes 112.2(4) 86.9(5) 100.0(5) O18 Sr11 O19 4_564 . . yes 77.4(5) 63.3(4) 70.2(4) O10 Ga1 O11 1_554 . . yes 113.4(7) 106.7(7) 110.5(7) O10 Ga1 O14 1_554 . . yes 119.9(5) 117.8(5) 118.9(5) O10 Ga1 O17 1_554 . 1_554 yes 113.7(5) 110.7(5) 112.2(5) O11 Ga1 O14 . . . yes 101.6(6) 100.0(6) 100.9(6) O11 Ga1 O17 . . 1_554 yes 107.2(7) 99.0(7) 103.1(7) O14 Ga1 O17 . . 1_554 yes 111.7(6) 107.6(5) 109.6(6) O3 Ga2 O6 1_564 . 1_565 yes 104.4(5) 95.6(5) 100.5(5) O3 Ga2 O11 1_564 . . yes 113.4(7) 111.2(6) 112.1(7) O3 Ga2 O15 1_564 . 1_565 yes 122.6(6) 121.8(6) 122.2(6) O6 Ga2 O11 1_565 . . yes 101.8(6) 99.2(7) 100.7(7) O6 Ga2 O15 1_565 . 1_565 yes 119.7(5) 107.2(5) 113.5(5) O11 Ga2 O15 . . 1_565 yes 107.9(8) 103.9(8) 106.0(8) O4 Ga3 O6 . . 1_565 yes 110.2(5) 107.4(5) 108.7(5) O4 Ga3 O9 . . 1_565 yes 130.8(5) 119.6(5) 125.3(5) O4 Ga3 O12 . . . yes 105.0(6) 96.4(6) 100.5(6) O6 Ga3 O9 1_565 . 1_565 yes 110.3(5) 108.6(5) 109.5(5) O6 Ga3 O12 1_565 . . yes 106.1(6) 99.1(6) 102.6(6) O9 Ga3 O12 1_565 . . yes 111.5(6) 104.0(6) 107.5(6) O1 Ga4 O5 1_565 . 6_555 yes 84.8(5) 73.3(5) 78.8(5) O1 Ga4 O12 1_565 . . yes 115.6(6) 101.2(6) 108.2(6) O1 Ga4 O16 1_565 . . yes 105.9(6) 102.0(7) 103.9(6) O1 Ga4 O19 1_565 . 1_565 yes 134.2(6) 122.8(6) 128.8(6) O12 Ga4 O16 . . . yes 104.3(6) 100.1(6) 102.8(6) O12 Ga4 O19 . . 1_565 yes 102.1(6) 97.0(5) 99.4(6) O16 Ga4 O19 . . 1_565 yes 113.1(7) 109.0(7) 110.8(7) O5 Ga5 O7 . . . yes 118.9(7) 103.8(7) 110.7(7) O5 Ga5 O8 . . . yes 128.0(6) 122.5(6) 125.2(6) O5 Ga5 O16 . . . yes 106.6(7) 104.5(7) 105.3(7) O7 Ga5 O8 . . . yes 107.0(6) 99.8(6) 104.2(6) O7 Ga5 O16 . . . yes 110.6(6) 97.9(7) 103.8(7) O8 Ga5 O16 . . . yes 107.6(6) 103.6(6) 105.7(6) O2 Ga6 O7 . . . yes 105.2(6) 97.7(6) 101.8(6) O2 Ga6 O13 . . . yes 115.2(8) 106.3(9) 110.9(9) O2 Ga6 O18 . . . yes 126.1(8) 119.3(8) 122.9(8) O7 Ga6 O13 . . . yes 113.1(7) 103.6(7) 107.9(7) O7 Ga6 O18 . . . yes 110.6(7) 97.4(7) 103.5(7) O13 Ga6 O18 . . . yes 110.5(10) 106.3(10) 108.5(10) data_673K _audit_creation_method ;Jana2000 Version : 18/12/2007 STOE X-RED enCIFer 1.3 ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ga6 O19 Sr10' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 1598.5 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.0481(18) _cell_length_b 7.9732(4) _cell_length_c 16.0077(8) _cell_angle_alpha 90 _cell_angle_beta 103.4920(10) _cell_angle_gamma 90 _cell_volume 4349.8(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 6600 _cell_measurement_theta_min 1.19 _cell_measurement_theta_max 26.06 _cell_measurement_temperature 673 _exptl_crystal_type_of_structure cryst _exptl_crystal_description 'fragment' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.8802 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 5741 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 -9 8 0.0540 1 0 0 0.0480 -10 1 2 0.0300 1 -5 4 0.0562 -1 11 -7 0.0298 2 -1 5 0.0887 -10 -3 -5 0.0684 -4 -1 -9 0.0678 3 -1 11 0.1026 -11 -1 4 0.0276 8 -1 -7 0.1058 15 1 -7 0.0967 15 2 -1 0.0615 7 1 -11 0.0926 _exptl_absorpt_coefficient_mu 31.673 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.081 _exptl_absorpt_correction_T_max 0.183 _exptl_special_details ? _diffrn_ambient_temperature 673 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_method 'rotation method' _diffrn_detector_area_resol_mean 6.67 _diffrn_reflns_number 14385 _diffrn_reflns_av_R_equivalents 0.0817 _diffrn_reflns_av_unetI/netI 0.0281 _diffrn_reflns_theta_min 1.19 _diffrn_reflns_theta_max 25.67 _diffrn_reflns_theta_full 25.42 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_reduction_process ; STOE X-AREA/INTEGRATE 1.39 elliptical profiles, parameters A=12.3,B=2.0,EMS=0.040 0% overlap tolerance ; _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 3902 _reflns_number_gt 3173 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0766 _refine_ls_R_factor_gt 0.0552 _refine_ls_wR_factor_gt 0.0481 _refine_ls_wR_factor_ref 0.0512 _refine_ls_goodness_of_fit_ref 2.47 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 3902 _refine_ls_number_parameters 318 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0004 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 1.67 _refine_diff_density_min -1.77 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 5086.46 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga 0.231 1.608 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr -1.531 3.250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_molecular_graphics 'DRAWxtl' _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sr Sr1 0.12631(4) 0.25041(14) 0.32884(9) 0.0304(4) Uani d . 1 . . Sr Sr2 0.11996(4) 0.70659(14) 0.07628(9) 0.0294(4) Uani d . 1 . . Sr Sr3 0.06438(3) 0.45456(13) 0.16777(8) 0.0232(4) Uani d . 1 . . Sr Sr4 0.00233(4) 0.75632(14) 0.02574(9) 0.0332(4) Uani d . 1 . . Sr Sr5 0.18639(3) 0.02067(13) 0.47778(8) 0.0248(4) Uani d . 1 . . Sr Sr6 0.12559(4) 0.74934(15) 0.31942(10) 0.0365(4) Uani d . 1 . . Sr Sr7 0.25051(4) 0.22831(16) 0.35238(10) 0.0409(5) Uani d . 1 . . Sr Sr8 0.12970(5) 0.24269(16) 0.05995(10) 0.0428(5) Uani d . 1 . . Sr Sr9 0 0.7142(2) 0.25 0.0433(7) Uani d . 1 . . Sr Sr10 0 0.1613(2) 0.25 0.0391(7) Uani d . 1 . . Sr Sr11 0.25313(4) 0.24806(15) 0.11969(9) 0.0347(4) Uani d . 1 . . Ga Ga1 0.05630(3) 0.53457(14) -0.09024(8) 0.0190(4) Uani d . 1 . . Ga Ga2 0.06386(3) 0.98721(13) -0.06902(9) 0.0208(4) Uani d . 1 . . Ga Ga3 0.07314(4) 0.99175(13) 0.15213(9) 0.0227(4) Uani d . 1 . . Ga Ga4 0.18017(4) 0.97099(14) 0.21478(9) 0.0200(4) Uani d . 1 . . Ga Ga5 0.18519(4) 0.50698(14) 0.23555(9) 0.0206(4) Uani d . 1 . . Ga Ga6 0.19435(4) 0.49150(13) 0.46457(9) 0.0199(4) Uani d . 1 . . O O1 0.1844(3) 0.0534(13) 0.3221(6) 0.041(3) Uani d . 1 . . O O2 0.1677(3) 0.3158(10) 0.4943(7) 0.040(4) Uani d . 1 . . O O3 0.0213(3) 0.0709(12) 0.8569(7) 0.042(3) Uani d . 1 . . O O4 0.0645(3) 0.7687(9) 0.1681(6) 0.035(3) Uani d . 1 . . O O5 0.2285(3) 0.4366(14) 0.2075(8) 0.058(5) Uani d . 1 . . O O6 0.0519(3) 0.0426(11) 0.0369(6) 0.036(3) Uani d . 1 . . O O7 0.1891(4) 0.4553(16) 0.3481(8) 0.068(5) Uani d . 1 . . O O8 0.1354(2) 0.4492(12) 0.1800(7) 0.038(3) Uani d . 1 . . O O9 0.0651(2) 0.1624(8) 0.2191(6) 0.028(3) Uani d . 1 . . O O10 0.0824(3) 0.4854(9) 0.8269(6) 0.034(3) Uani d . 1 . . O O11 0.0631(5) 0.7587(11) -0.0624(8) 0.071(6) Uani d . 1 . . O O12 0.1272(3) 0.9880(12) 0.1569(10) 0.065(5) Uani d . 1 . . O O13 0.2458(3) 0.488(2) 0.5144(9) 0.076(6) Uani d . 1 . . O O14 0.0726(3) 0.4423(12) 0.0170(6) 0.043(4) Uani d . 1 . . O O15 0.1137(3) 0.0378(13) -0.0743(7) 0.045(4) Uani d . 1 . . O O16 0.1868(3) 0.7390(10) 0.2300(9) 0.059(5) Uani d . 1 . . O O17 0.0036(3) 0.5035(16) 0.8737(8) 0.059(5) Uani d . 1 . . O O18 0.1788(4) 0.7091(11) 0.4705(8) 0.058(5) Uani d . 1 . . O O19 0.2031(3) 0.0381(13) 0.1322(7) 0.052(4) Uani d . 1 . . loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol Sr1 0.0288(6) 0.0271(5) 0.0322(8) 0.0020(4) 0.0008(6) 0.0005(5) Sr Sr2 0.0307(6) 0.0329(6) 0.0273(7) -0.0033(5) 0.0122(6) -0.0028(5) Sr Sr3 0.0193(5) 0.0242(5) 0.0252(7) -0.0003(4) 0.0036(5) 0.0048(4) Sr Sr4 0.0355(6) 0.0347(6) 0.0297(8) 0.0093(5) 0.0083(6) 0.0043(5) Sr Sr5 0.0236(5) 0.0238(5) 0.0266(7) 0.0037(4) 0.0050(5) 0.0007(4) Sr Sr6 0.0455(7) 0.0310(6) 0.0338(8) -0.0097(5) 0.0110(6) -0.0031(5) Sr Sr7 0.0374(7) 0.0405(6) 0.0497(10) 0.0010(5) 0.0201(7) 0.0058(6) Sr Sr8 0.0573(9) 0.0407(7) 0.0350(9) 0.0112(6) 0.0204(8) -0.0049(6) Sr Sr9 0.0719(14) 0.0345(9) 0.0230(11) 0 0.0102(11) 0 Sr Sr10 0.0327(9) 0.0460(10) 0.0428(13) 0 0.0176(10) 0 Sr Sr11 0.0330(7) 0.0407(6) 0.0331(8) 0.0021(5) 0.0128(6) -0.0037(5) Sr Ga1 0.0211(6) 0.0191(5) 0.0176(8) 0.0002(4) 0.0061(6) -0.0021(4) Ga Ga2 0.0194(6) 0.0217(5) 0.0214(8) 0.0027(4) 0.0045(6) 0.0014(5) Ga Ga3 0.0262(6) 0.0184(5) 0.0207(8) 0.0043(5) -0.0002(6) -0.0005(5) Ga Ga4 0.0211(6) 0.0201(5) 0.0196(8) -0.0012(4) 0.0067(6) 0.0009(4) Ga Ga5 0.0215(6) 0.0217(6) 0.0194(7) 0.0007(4) 0.0063(6) -0.0004(4) Ga Ga6 0.0198(6) 0.0203(5) 0.0193(8) -0.0022(4) 0.0042(6) 0.0014(4) Ga O1 0.040(5) 0.069(6) 0.014(5) 0.008(4) 0.005(5) -0.008(4) O O2 0.050(5) 0.030(4) 0.052(7) -0.009(4) 0.037(6) -0.002(4) O O3 0.034(5) 0.062(6) 0.024(6) 0.014(4) -0.005(5) 0.001(4) O O4 0.048(6) 0.024(4) 0.032(6) 0.005(3) 0.011(5) 0.004(4) O O5 0.037(5) 0.073(7) 0.074(9) 0.013(5) 0.034(6) -0.003(6) O O6 0.040(5) 0.046(5) 0.021(6) 0.012(4) 0.002(4) 0.006(4) O O7 0.093(9) 0.094(8) 0.017(6) -0.034(8) 0.010(7) 0.000(6) O O8 0.024(4) 0.054(5) 0.035(6) -0.007(4) 0.003(4) -0.003(4) O O9 0.033(4) 0.017(3) 0.036(6) -0.005(3) 0.014(4) -0.002(3) O O10 0.051(5) 0.030(4) 0.026(5) 0.009(4) 0.018(5) 0.002(3) O O11 0.133(12) 0.023(4) 0.059(9) -0.001(6) 0.030(9) -0.003(5) O O12 0.022(4) 0.047(5) 0.114(12) 0.011(4) -0.008(6) -0.016(6) O O13 0.022(5) 0.156(13) 0.047(9) -0.007(7) 0.000(6) 0.013(8) O O14 0.057(6) 0.048(5) 0.022(6) 0.008(4) 0.009(5) 0.004(4) O O15 0.022(4) 0.071(6) 0.041(7) 0.001(4) 0.009(5) -0.004(5) O O16 0.067(7) 0.016(4) 0.089(10) 0.004(4) 0.008(7) 0.008(5) O O17 0.019(4) 0.098(9) 0.059(9) -0.001(5) 0.005(5) -0.014(6) O O18 0.091(8) 0.028(4) 0.062(9) 0.004(5) 0.031(7) 0.006(4) O O19 0.070(7) 0.062(6) 0.033(7) -0.017(5) 0.031(6) 0.007(5) O loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sr1 O1 . . 2.593(10) yes Sr1 O2 . . 2.756(10) yes Sr1 O7 . . 2.701(15) yes Sr1 O8 . . 2.941(11) yes Sr1 O9 . . 2.534(8) yes Sr1 O10 . 4_564 2.604(9) yes Sr1 O15 . 4_555 2.864(11) yes Sr2 O2 . 4_564 2.361(11) yes Sr2 O4 . . 2.741(10) yes Sr2 O8 . . 2.615(10) yes Sr2 O11 . . 2.647(13) yes Sr2 O12 . . 2.572(12) yes Sr2 O14 . . 2.713(10) yes Sr2 O16 . . 2.986(11) yes Sr3 O4 . . 2.505(8) yes Sr3 O8 . . 2.452(9) yes Sr3 O9 . . 2.468(7) yes Sr3 O10 . 4_564 2.523(9) yes Sr3 O14 . . 2.499(11) yes Sr3 O17 . 3_566 2.345(9) yes Sr4 O3 . 3_566 2.615(11) yes Sr4 O4 . . 2.764(8) yes Sr4 O6 . 1_565 2.850(9) yes Sr4 O6 . 3_565 2.510(9) yes Sr4 O11 . . 2.817(17) yes Sr4 O17 . 3_566 2.661(13) yes Sr5 O1 . . 2.490(10) yes Sr5 O2 . . 2.474(8) yes Sr5 O13 . 7_556 2.351(11) yes Sr5 O15 . 4_555 2.532(9) yes Sr5 O18 . 1_545 2.498(9) yes Sr5 O19 . 4_555 2.448(11) yes Sr6 O4 . . 2.837(8) yes Sr6 O10 . 4_564 2.427(9) yes Sr6 O15 . 4_565 2.506(11) yes Sr6 O16 . . 2.844(14) yes Sr6 O18 . . 2.707(11) yes Sr7 O1 . . 2.651(10) yes Sr7 O5 . . 2.810(12) yes Sr7 O5 . 6_545 2.684(12) yes Sr7 O7 . . 2.799(15) yes Sr7 O13 . 7_556 2.721(15) yes Sr7 O16 . 6_545 2.816(14) yes Sr7 O19 . 6_555 2.935(11) yes Sr8 O8 . . 2.502(10) yes Sr8 O12 . 1_545 2.570(13) yes Sr8 O14 . . 2.523(10) yes Sr8 O15 . . 2.653(11) yes Sr8 O18 . 4_564 2.512(14) yes Sr9 O3 . 3_566 2.413(10) yes Sr9 O3 . 4_564 2.413(10) yes Sr9 O4 . . 2.899(10) yes Sr9 O4 . 2_555 2.899(10) yes Sr9 O17 . 3_566 2.614(13) yes Sr9 O17 . 4_564 2.614(13) yes Sr10 O3 . 3_556 2.513(10) yes Sr10 O3 . 4_554 2.513(10) yes Sr10 O9 . . 2.444(9) yes Sr10 O9 . 2_555 2.444(9) yes Sr11 O5 . . 2.356(13) yes Sr11 O13 . 6_545 2.992(15) yes Sr11 O13 . 4_564 2.672(16) yes Sr11 O16 . 6_545 2.805(12) yes Sr11 O19 . . 2.466(12) yes Ga1 O10 . 1_554 1.822(11) yes Ga1 O11 . . 1.843(9) yes Ga1 O14 . . 1.832(10) yes Ga1 O17 . 1_554 1.818(9) yes Ga2 O3 . 1_564 1.804(9) yes Ga2 O6 . 1_565 1.891(10) yes Ga2 O11 . . 1.826(9) yes Ga2 O15 . 1_565 1.814(10) yes Ga3 O4 . . 1.832(8) yes Ga3 O6 . 1_565 1.866(9) yes Ga3 O9 . 1_565 1.795(8) yes Ga3 O12 . . 1.878(10) yes Ga4 O1 . 1_565 1.813(10) yes Ga4 O12 . . 1.876(10) yes Ga4 O16 . . 1.873(8) yes Ga4 O19 . 1_565 1.783(12) yes Ga5 O5 . . 1.770(12) yes Ga5 O7 . . 1.822(13) yes Ga5 O8 . . 1.823(8) yes Ga5 O16 . . 1.854(8) yes Ga6 O2 . . 1.809(9) yes Ga6 O7 . . 1.853(13) yes Ga6 O13 . . 1.794(10) yes Ga6 O18 . . 1.827(10) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Sr1 O2 . . . 85.0(3) yes O1 Sr1 O7 . . . 75.2(4) yes O1 Sr1 O8 . . . 93.3(3) yes O1 Sr1 O9 . . . 110.5(3) yes O1 Sr1 O10 . . 4_564 163.1(3) yes O1 Sr1 O15 . . 4_555 76.0(3) yes O2 Sr1 O7 . . . 62.9(3) yes O2 Sr1 O8 . . . 123.0(3) yes O2 Sr1 O9 . . . 152.7(3) yes O2 Sr1 O10 . . 4_564 92.0(3) yes O2 Sr1 O15 . . 4_555 75.2(3) yes O7 Sr1 O8 . . . 61.8(3) yes O7 Sr1 O9 . . . 141.5(3) yes O7 Sr1 O10 . . 4_564 88.6(4) yes O7 Sr1 O15 . . 4_555 130.4(3) yes O8 Sr1 O9 . . . 79.7(3) yes O8 Sr1 O10 . . 4_564 74.3(3) yes O8 Sr1 O15 . . 4_555 158.6(3) yes O9 Sr1 O10 . . 4_564 79.2(2) yes O9 Sr1 O15 . . 4_555 86.6(3) yes O10 Sr1 O15 4_564 . 4_555 119.4(3) yes O2 Sr2 O4 4_564 . . 173.9(3) yes O2 Sr2 O8 4_564 . . 103.0(3) yes O2 Sr2 O11 4_564 . . 92.1(4) yes O2 Sr2 O12 4_564 . . 110.2(4) yes O2 Sr2 O14 4_564 . . 101.6(3) yes O2 Sr2 O16 4_564 . . 86.8(4) yes O4 Sr2 O8 . . . 82.5(3) yes O4 Sr2 O11 . . . 86.1(4) yes O4 Sr2 O12 . . . 64.7(3) yes O4 Sr2 O14 . . . 82.9(3) yes O4 Sr2 O16 . . . 93.4(3) yes O8 Sr2 O11 . . . 131.2(3) yes O8 Sr2 O12 . . . 112.6(4) yes O8 Sr2 O14 . . . 68.4(3) yes O8 Sr2 O16 . . . 62.5(3) yes O11 Sr2 O12 . . . 104.5(3) yes O11 Sr2 O14 . . . 63.2(3) yes O11 Sr2 O16 . . . 165.8(3) yes O12 Sr2 O14 . . . 146.5(3) yes O12 Sr2 O16 . . . 62.9(3) yes O14 Sr2 O16 . . . 130.8(3) yes O4 Sr3 O8 . . . 90.9(3) yes O4 Sr3 O9 . . . 160.6(3) yes O4 Sr3 O10 . . 4_564 78.9(3) yes O4 Sr3 O14 . . . 92.3(3) yes O4 Sr3 O17 . . 3_566 81.9(4) yes O8 Sr3 O9 . . . 91.5(3) yes O8 Sr3 O10 . . 4_564 85.0(3) yes O8 Sr3 O14 . . . 74.5(3) yes O8 Sr3 O17 . . 3_566 166.3(4) yes O9 Sr3 O10 . . 4_564 82.1(3) yes O9 Sr3 O14 . . . 106.9(3) yes O9 Sr3 O17 . . 3_566 99.2(4) yes O10 Sr3 O14 4_564 . . 157.6(3) yes O10 Sr3 O17 4_564 . 3_566 104.9(4) yes O14 Sr3 O17 . . 3_566 94.1(4) yes O3 Sr4 O4 3_566 . . 73.1(3) yes O3 Sr4 O6 3_566 . 1_565 79.8(3) yes O3 Sr4 O6 3_566 . 3_565 67.2(3) yes O3 Sr4 O11 3_566 . . 139.4(3) yes O3 Sr4 O17 3_566 . 3_566 83.9(4) yes O4 Sr4 O6 . . 1_565 64.4(2) yes O4 Sr4 O6 . . 3_565 133.2(3) yes O4 Sr4 O11 . . . 82.5(3) yes O4 Sr4 O17 . . 3_566 71.8(3) yes O6 Sr4 O6 1_565 . 3_565 84.7(3) yes O6 Sr4 O11 1_565 . . 60.3(3) yes O6 Sr4 O17 1_565 . 3_566 136.0(3) yes O6 Sr4 O6 3_565 . 1_565 84.7(3) yes O6 Sr4 O11 3_565 . . 112.8(3) yes O6 Sr4 O17 3_565 . 3_566 125.4(3) yes O11 Sr4 O17 . . 3_566 118.9(3) yes O1 Sr5 O2 . . . 93.5(3) yes O1 Sr5 O13 . . 7_556 81.3(4) yes O1 Sr5 O15 . . 4_555 84.2(3) yes O1 Sr5 O18 . . 1_545 94.6(4) yes O1 Sr5 O19 . . 4_555 167.0(4) yes O2 Sr5 O13 . . 7_556 108.2(5) yes O2 Sr5 O15 . . 4_555 86.5(3) yes O2 Sr5 O18 . . 1_545 157.4(4) yes O2 Sr5 O19 . . 4_555 94.7(3) yes O13 Sr5 O15 7_556 . 4_555 159.9(4) yes O13 Sr5 O18 7_556 . 1_545 94.0(5) yes O13 Sr5 O19 7_556 . 4_555 86.6(4) yes O15 Sr5 O18 4_555 . 1_545 73.4(4) yes O15 Sr5 O19 4_555 . 4_555 106.4(4) yes O18 Sr5 O19 1_545 . 4_555 81.6(4) yes O4 Sr6 O10 . . 4_564 74.3(3) yes O4 Sr6 O15 . . 4_565 109.3(3) yes O4 Sr6 O16 . . . 94.5(3) yes O4 Sr6 O18 . . . 173.9(3) yes O10 Sr6 O15 4_564 . 4_565 106.5(3) yes O10 Sr6 O16 4_564 . . 123.7(3) yes O10 Sr6 O18 4_564 . . 99.9(3) yes O15 Sr6 O16 4_565 . . 128.7(3) yes O15 Sr6 O18 4_565 . . 70.3(3) yes O16 Sr6 O18 . . . 90.2(4) yes O1 Sr7 O5 . . . 95.7(3) yes O1 Sr7 O5 . . 6_545 77.3(3) yes O1 Sr7 O7 . . . 72.7(4) yes O1 Sr7 O13 . . 7_556 71.9(3) yes O1 Sr7 O16 . . 6_545 132.5(3) yes O1 Sr7 O19 . . 6_555 154.4(3) yes O5 Sr7 O5 . . 6_545 105.2(4) yes O5 Sr7 O7 . . . 62.4(4) yes O5 Sr7 O13 . . 7_556 167.1(3) yes O5 Sr7 O16 . . 6_545 71.9(3) yes O5 Sr7 O19 . . 6_555 67.2(3) yes O5 Sr7 O5 6_545 . . 105.2(4) yes O5 Sr7 O7 6_545 . . 145.6(3) yes O5 Sr7 O13 6_545 . 7_556 76.4(4) yes O5 Sr7 O16 6_545 . 6_545 63.2(3) yes O5 Sr7 O19 6_545 . 6_555 124.5(3) yes O7 Sr7 O13 . . 7_556 108.9(4) yes O7 Sr7 O16 . . 6_545 130.4(4) yes O7 Sr7 O19 . . 6_555 82.3(4) yes O13 Sr7 O16 7_556 . 6_545 119.1(3) yes O13 Sr7 O19 7_556 . 6_555 122.9(3) yes O16 Sr7 O19 6_545 . 6_555 62.4(3) yes O8 Sr8 O12 . . 1_545 93.7(4) yes O8 Sr8 O14 . . . 73.2(3) yes O8 Sr8 O15 . . . 172.3(3) yes O8 Sr8 O18 . . 4_564 113.2(3) yes O12 Sr8 O14 1_545 . . 121.8(4) yes O12 Sr8 O15 1_545 . . 88.4(4) yes O12 Sr8 O18 1_545 . 4_564 126.1(4) yes O14 Sr8 O15 . . . 99.4(3) yes O14 Sr8 O18 . . 4_564 110.7(3) yes O15 Sr8 O18 . . 4_564 71.1(3) yes O3 Sr9 O3 3_566 . 4_564 89.5(3) yes O3 Sr9 O4 3_566 . . 73.6(3) yes O3 Sr9 O4 3_566 . 2_555 94.0(3) yes O3 Sr9 O17 3_566 . 3_566 89.0(4) yes O3 Sr9 O17 3_566 . 4_564 163.9(3) yes O3 Sr9 O3 4_564 . 3_566 89.5(3) yes O3 Sr9 O4 4_564 . . 94.0(3) yes O3 Sr9 O4 4_564 . 2_555 73.6(3) yes O3 Sr9 O17 4_564 . 3_566 163.9(3) yes O3 Sr9 O17 4_564 . 4_564 89.0(4) yes O4 Sr9 O4 . . 2_555 162.8(2) yes O4 Sr9 O17 . . 3_566 70.3(3) yes O4 Sr9 O17 . . 4_564 122.5(3) yes O4 Sr9 O4 2_555 . . 162.8(2) yes O4 Sr9 O17 2_555 . 3_566 122.5(3) yes O4 Sr9 O17 2_555 . 4_564 70.3(3) yes O17 Sr9 O17 3_566 . 4_564 96.8(4) yes O17 Sr9 O17 4_564 . 3_566 96.8(4) yes O3 Sr10 O3 3_556 . 4_554 85.1(3) yes O3 Sr10 O9 3_556 . . 90.4(3) yes O3 Sr10 O9 3_556 . 2_555 89.9(3) yes O3 Sr10 O3 4_554 . 3_556 85.1(3) yes O3 Sr10 O9 4_554 . . 89.9(3) yes O3 Sr10 O9 4_554 . 2_555 90.4(3) yes O9 Sr10 O9 . . 2_555 179.6(2) yes O9 Sr10 O9 2_555 . . 179.6(2) yes O5 Sr11 O13 . . 6_545 159.8(3) yes O5 Sr11 O13 . . 4_564 83.1(4) yes O5 Sr11 O16 . . 6_545 79.1(4) yes O5 Sr11 O19 . . . 91.0(4) yes O13 Sr11 O13 6_545 . 4_564 96.3(4) yes O13 Sr11 O16 6_545 . 6_545 117.7(3) yes O13 Sr11 O19 6_545 . . 73.5(4) yes O13 Sr11 O13 4_564 . 6_545 96.3(4) yes O13 Sr11 O16 4_564 . 6_545 120.3(3) yes O13 Sr11 O19 4_564 . . 128.4(3) yes O16 Sr11 O19 6_545 . . 108.6(3) yes O10 Ga1 O11 1_554 . . 109.0(6) yes O10 Ga1 O14 1_554 . . 119.7(4) yes O10 Ga1 O17 1_554 . 1_554 112.7(5) yes O11 Ga1 O14 . . . 99.7(5) yes O11 Ga1 O17 . . 1_554 105.9(6) yes O14 Ga1 O17 . . 1_554 108.3(5) yes O3 Ga2 O6 1_564 . 1_565 100.4(4) yes O3 Ga2 O11 1_564 . . 112.7(5) yes O3 Ga2 O15 1_564 . 1_565 123.0(5) yes O6 Ga2 O11 1_565 . . 99.9(5) yes O6 Ga2 O15 1_565 . 1_565 114.0(4) yes O11 Ga2 O15 . . 1_565 104.6(6) yes O4 Ga3 O6 . . 1_565 108.0(4) yes O4 Ga3 O9 . . 1_565 126.8(4) yes O4 Ga3 O12 . . . 100.2(4) yes O6 Ga3 O9 1_565 . 1_565 110.1(4) yes O6 Ga3 O12 1_565 . . 102.1(6) yes O9 Ga3 O12 1_565 . . 106.6(5) yes O1 Ga4 O12 1_565 . . 107.1(6) yes O1 Ga4 O16 1_565 . . 104.7(5) yes O1 Ga4 O19 1_565 . 1_565 130.0(5) yes O12 Ga4 O16 . . . 102.3(5) yes O12 Ga4 O19 . . 1_565 100.2(6) yes O16 Ga4 O19 . . 1_565 109.2(6) yes O5 Ga5 O7 . . . 107.9(6) yes O5 Ga5 O8 . . . 125.1(5) yes O5 Ga5 O16 . . . 105.5(6) yes O7 Ga5 O8 . . . 105.6(6) yes O7 Ga5 O16 . . . 106.1(6) yes O8 Ga5 O16 . . . 105.4(5) yes O2 Ga6 O7 . . . 102.0(5) yes O2 Ga6 O13 . . . 113.5(6) yes O2 Ga6 O18 . . . 122.9(5) yes O7 Ga6 O13 . . . 107.3(7) yes O7 Ga6 O18 . . . 103.9(6) yes O13 Ga6 O18 . . . 105.9(6) yes