#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:08:49 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297650 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023386.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023386 loop_ _publ_author_name 'Nuss, J\"urgen' 'M\"uhle, Claus' 'Hayama, Kyouhei' 'Abdolazimi, Vahideh' 'Takagi, Hidenori' _publ_section_title ; Tilting structures ininverseperovskites,M3TtO (M= Ca, Sr, Ba, Eu;Tt= Si, Ge, Sn, Pb) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 300 _journal_page_last 312 _journal_paper_doi 10.1107/S2052520615006150 _journal_volume 71 _journal_year 2015 _chemical_formula_moiety 'Ba3 Sn O' _chemical_formula_sum 'Ba3 O Sn' _chemical_formula_weight 546.71 _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P m -3 m' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 5.444(3) _cell_length_b 5.444(3) _cell_length_c 5.444(3) _cell_measurement_reflns_used 852 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 36.75 _cell_measurement_theta_min 3.74 _cell_volume 161.34(15) _computing_cell_refinement 'Bruker Suite (Bruker AXS, 2013)' _computing_data_collection 'Bruker Suite (Bruker AXS, 2013)' _computing_data_reduction 'Bruker Suite (Bruker AXS, 2013)' _computing_structure_refinement 'SHELXL (Sheldrick, 2008)' _computing_structure_solution 'SHELXL (Sheldrick, 2008)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'SMART APEX II, Bruker AXS' _diffrn_measurement_method \wscan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0234 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 3126 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.746 _diffrn_reflns_theta_min 3.743 _exptl_absorpt_coefficient_mu 21.750 _exptl_absorpt_correction_T_max 0.167 _exptl_absorpt_correction_T_min 0.094 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of G\"ottingen. Germany. ; _exptl_crystal_colour 'dark grey metallic' _exptl_crystal_density_diffrn 5.627 _exptl_crystal_description block _exptl_crystal_F_000 226 _exptl_crystal_size_max 0.080 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.050 _refine_diff_density_max 1.003 _refine_diff_density_min -0.618 _refine_ls_extinction_coef 0.072(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.441 _refine_ls_matrix_type full _refine_ls_number_parameters 6 _refine_ls_number_reflns 114 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.441 _refine_ls_R_factor_all 0.0166 _refine_ls_R_factor_gt 0.0160 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.1057P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0663 _refine_ls_wR_factor_ref 0.0669 _reflns_number_gt 108 _reflns_number_total 114 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dk5032sup1.cif _cod_data_source_block Ba3SnO_295K _cod_depositor_comments 'Adding Fobs data.' _cod_original_cell_volume 161.3(2) _cod_database_code 2023386 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.275 _shelx_estimated_absorpt_t_max 0.409 _shelx_hkl_file ; 0 0 -1 78.6441 2.9776 3 0 0 1 82.7519 3.1152 2 0 1 0 81.8680 2.9876 3 1 0 0 83.0673 3.3156 2 -1 -1 0 8.13155 1.07460 1 -1 0 -1 7.40418 0.70628 1 -1 0 -1 8.16147 0.82703 3 -1 0 1 7.79078 0.75367 1 -1 0 1 6.94953 0.89893 2 -1 1 0 6.00477 0.72660 1 -1 1 0 9.60866 0.85955 3 0 -1 1 7.77613 0.77932 1 0 -1 1 6.57781 0.73607 2 0 1 -1 8.19191 0.99840 3 0 1 1 7.51228 0.70899 2 1 -1 0 9.63982 0.86941 2 1 0 -1 8.56007 0.75221 3 1 0 1 6.40829 0.96028 2 1 1 0 9.78828 1.00663 2 1 1 0 8.48261 0.69734 3 -1 -1 -1 8581.71 239.47 1 -1 -1 1 8729.99 241.47 1 -1 -1 1 8020.25 243.91 2 -1 1 -1 8096.67 237.14 1 -1 1 -1 8439.02 227.11 3 -1 1 1 8027.88 245.84 2 -1 1 1 8031.33 225.36 3 1 -1 1 7865.88 244.88 2 1 1 -1 8791.60 227.83 3 1 1 1 8494.72 246.14 2 -2 0 0 9119.88 264.25 1 0 -2 0 9529.24 263.35 1 0 0 -2 8671.73 248.93 3 0 0 2 8872.83 273.36 2 0 2 0 8851.58 250.86 3 2 0 0 9999.99 273.25 2 -2 0 -1 53.4408 2.7688 1 -2 0 -1 57.9037 2.4824 3 -2 0 1 53.7630 2.8614 1 -2 0 1 57.7860 3.1510 2 -1 -2 0 57.3309 3.4678 1 -1 2 0 56.1778 2.8262 1 -1 2 0 59.9142 2.9667 3 0 -1 -2 60.6303 2.6163 1 0 -1 2 57.1283 2.4168 1 0 -1 2 57.0745 2.9043 2 0 1 -2 58.5445 3.2043 3 0 1 2 54.4582 2.8149 2 0 1 2 52.6629 2.6374 3 1 -2 0 57.2983 2.3686 2 1 2 0 66.0713 2.8319 2 1 2 0 55.2402 2.7066 3 2 0 -1 54.1148 2.1373 3 2 0 1 58.7412 3.3647 2 -2 -1 0 54.2500 3.0958 1 -2 1 0 51.8611 2.7394 1 -2 1 0 54.3038 2.3130 3 -1 0 -2 53.4203 2.1491 1 -1 0 -2 55.9689 2.8680 3 -1 0 2 54.9706 2.3099 1 -1 0 2 57.3269 3.0433 2 0 -2 -1 57.4891 3.0769 1 0 -2 1 55.1977 2.9581 1 0 -2 1 56.3412 2.4259 2 0 2 -1 50.0738 2.9916 3 0 2 1 56.8211 2.1853 2 0 2 1 54.3879 2.6855 3 1 0 -2 55.0411 2.7938 3 1 0 2 51.0296 3.0243 2 2 -1 0 54.7676 3.0336 2 2 1 0 56.7750 3.2647 2 2 1 0 54.9542 1.9721 3 -2 -1 -1 10.7852 1.4353 1 -2 -1 1 9.30651 1.36556 1 -2 -1 1 9.93926 1.35348 2 -2 1 -1 10.7704 1.1651 1 -2 1 -1 8.35408 1.22598 3 -2 1 1 13.1341 1.3440 1 -2 1 1 10.7691 1.3195 2 -2 1 1 9.36107 0.84539 3 -1 -2 -1 10.5554 1.6461 1 -1 -2 1 9.26795 1.57278 1 -1 -2 1 9.42696 1.04786 2 -1 -1 -2 11.4335 1.2242 1 -1 -1 2 11.2637 1.1643 1 -1 -1 2 8.62389 1.27005 2 -1 1 -2 9.44740 0.75105 1 -1 1 -2 8.63647 1.42400 3 -1 1 2 11.1653 1.0018 1 -1 1 2 9.84234 1.29360 2 -1 1 2 7.88851 1.02352 3 -1 2 -1 10.8866 1.1913 1 -1 2 -1 11.2633 1.5773 3 -1 2 1 9.30713 1.20503 1 -1 2 1 9.84896 0.91240 2 -1 2 1 8.06796 1.11388 3 1 -2 1 9.14186 1.01805 2 1 -1 2 9.25626 1.32559 2 1 1 -2 8.11567 1.28447 3 1 1 2 10.0500 1.3544 2 1 1 2 13.4257 1.2497 3 1 2 -1 9.72511 1.31974 3 1 2 1 8.96879 1.10065 2 1 2 1 10.1415 1.1121 3 2 -1 1 7.66542 1.33556 2 2 1 -1 9.60990 0.90562 3 2 1 1 10.1339 1.5219 2 2 1 1 8.84594 0.82998 3 -2 -2 0 8190.42 231.31 1 -2 0 -2 8075.79 232.57 1 -2 0 -2 8191.80 218.51 3 -2 0 2 8124.97 233.67 1 -2 0 2 8156.81 236.97 2 -2 2 0 8065.55 230.15 1 -2 2 0 7747.24 218.21 3 0 -2 -2 8221.56 232.88 1 0 -2 2 8433.58 230.33 1 0 -2 2 8268.36 236.26 2 0 2 -2 8245.40 219.24 3 0 2 2 8058.73 239.88 2 0 2 2 8058.77 220.76 3 2 -2 0 8365.64 238.22 2 2 0 -2 8259.36 218.08 3 2 0 2 7764.03 237.19 2 2 2 0 7251.91 236.60 2 2 2 0 8126.16 220.14 3 -2 -2 -1 32.3068 2.8877 1 -2 -2 1 26.5659 2.7087 1 -2 -2 1 40.1998 2.5515 2 -2 -1 -2 37.2333 2.4288 1 -2 -1 2 38.8791 2.5558 1 -2 -1 2 33.5919 2.5414 2 -2 1 -2 34.9012 1.9841 1 -2 1 -2 32.6847 2.6532 3 -2 1 2 33.2425 2.1455 1 -2 1 2 39.1434 2.6301 2 -2 1 2 35.3789 2.0314 3 -2 2 -1 36.1917 2.3033 1 -2 2 -1 35.7328 2.6733 3 -2 2 1 35.0147 2.3582 1 -2 2 1 37.4908 2.1511 3 -1 -2 -2 41.9132 2.9156 1 -1 -2 2 35.5121 2.6350 1 -1 -2 2 33.6521 2.2954 2 -1 2 -2 31.5799 2.8166 3 -1 2 2 36.4836 2.3295 1 -1 2 2 38.8680 2.2924 2 -1 2 2 33.7415 2.2135 3 1 -2 2 34.6684 2.1449 1 1 -2 2 38.0284 2.4029 2 1 2 -2 36.1711 2.5895 3 1 2 2 34.0881 2.3673 2 1 2 2 33.2674 2.1399 3 2 -2 -1 39.9698 2.5058 2 2 -2 1 35.4643 2.4670 2 2 -1 2 42.6690 2.9477 2 2 1 -2 38.7511 2.3563 3 2 1 2 40.7664 2.9635 2 2 1 2 34.8856 2.0844 3 2 2 -1 36.8670 2.2816 3 2 2 1 33.4974 2.6176 2 2 2 1 33.2240 1.9552 3 -2 -2 -2 6577.11 194.59 1 -2 -2 2 7133.09 195.04 1 -2 -2 2 6860.96 199.51 2 -2 2 -2 6810.35 195.29 1 -2 2 -2 6736.80 185.22 3 -2 2 2 6866.60 193.85 1 -2 2 2 6704.00 199.19 2 -2 2 2 6702.44 183.70 3 2 -2 2 6707.56 199.61 2 2 2 -2 6906.54 184.21 3 2 2 2 6847.11 200.02 2 2 2 2 6703.17 183.62 3 -3 0 0 2.63054 0.88431 1 0 -3 0 2.44806 0.90758 1 0 0 -3 2.93379 0.95417 3 0 0 3 0.73623 0.58959 2 0 3 0 1.44381 0.73519 3 3 0 0 1.43007 0.83612 2 -3 0 -1 1.03302 0.67500 1 -3 0 -1 1.73271 0.60541 3 -3 0 1 1.29508 0.75257 1 -1 -3 0 2.02295 0.96534 1 -1 3 0 -0.1678 0.5342 3 0 -1 -3 0.58437 0.52014 1 0 -1 3 0.23964 0.56758 2 0 1 -3 2.42415 0.92391 3 0 1 3 0.97720 0.67972 2 0 1 3 1.19822 0.66290 3 1 -3 0 0.85120 0.68682 1 1 -3 0 1.18312 0.31562 2 1 3 0 1.23793 0.57927 2 1 3 0 0.22046 0.54339 3 3 0 -1 0.90264 0.74306 2 3 0 -1 1.39007 0.34612 3 3 0 1 1.23179 0.82633 2 0 -3 1 0.88949 0.68799 1 0 -3 1 1.50828 0.46007 2 0 3 -1 0.37696 0.61013 3 0 3 1 0.60593 0.56643 3 1 0 -3 -0.6718 0.4639 3 1 0 3 0.21312 0.61711 2 3 -1 0 -0.2457 0.6329 2 3 1 0 2.19338 1.07106 2 -1 0 3 0.28566 0.30479 1 -1 0 3 2.09534 0.85578 2 0 -3 -1 1.32731 0.83680 1 -1 0 -3 1.00042 0.65143 3 -3 1 0 1.10169 0.43142 3 -1 0 -3 1.79531 0.30341 1 -3 -1 0 1.78519 0.84942 1 -3 1 0 0.71758 0.55139 1 1 -3 -1 7073.30 191.02 2 1 -3 1 6574.43 186.23 1 -1 3 -1 6425.32 177.53 3 1 -3 -1 6628.42 186.49 1 1 1 3 6574.25 176.51 3 1 3 -1 6519.23 177.00 3 1 1 3 6526.14 191.55 2 1 -1 3 6794.56 185.75 1 1 -1 3 6057.80 191.33 2 1 1 -3 6669.18 177.24 3 1 3 1 6530.96 190.39 2 1 3 1 6337.79 176.35 3 3 -1 -1 6368.75 191.84 2 3 -1 1 6414.65 191.93 2 3 1 -1 6493.35 192.25 2 3 1 -1 6807.01 175.91 3 3 1 1 6702.31 192.24 2 1 -3 1 7000.55 190.11 2 -3 -1 -1 6035.86 186.39 1 -3 -1 1 6575.21 186.70 1 -3 1 -1 6473.63 185.95 1 -3 1 -1 6108.60 176.19 3 -3 1 1 6129.28 175.80 3 -1 -3 -1 6537.38 187.36 1 -1 -3 1 6424.55 187.21 1 -1 -3 1 6400.76 191.62 2 -1 -1 -3 6196.23 185.15 1 -1 -1 3 6911.57 185.09 1 -1 -1 3 6422.86 191.38 2 -1 1 -3 6513.43 177.50 3 -1 1 3 6635.47 186.34 1 -1 1 3 6464.54 191.34 2 -1 1 3 6552.46 176.45 3 2 3 0 1.83346 0.86824 2 2 3 0 2.38826 0.78645 3 3 0 -2 2.22235 0.73154 3 3 0 2 2.41977 1.06511 2 0 -2 -3 0.77593 0.62151 1 0 -2 3 2.47056 0.84636 1 0 -2 3 3.29050 0.92646 2 0 2 -3 0.66457 0.79300 3 0 2 3 1.43576 0.74931 2 0 2 3 1.68292 0.75107 3 2 -3 0 1.41499 0.64203 2 -3 0 -2 0.98075 0.57764 1 -3 0 -2 3.51114 0.97017 3 -3 0 2 1.51790 0.81482 1 -3 0 2 2.27709 1.02838 2 -2 -3 0 1.08201 0.98120 1 -2 3 0 1.85237 0.78084 1 -2 3 0 1.52146 0.79967 3 0 3 -2 1.21663 0.82025 3 0 3 2 2.16700 0.64691 2 0 3 2 3.51917 0.94979 3 2 0 -3 3.56340 1.00360 3 2 0 3 2.41247 1.07950 2 3 -2 0 3.52162 1.08956 2 3 2 0 1.48976 0.89639 2 3 2 0 1.69989 0.49488 3 0 -3 -2 2.01984 0.95450 1 0 -3 2 1.90043 0.85290 1 0 -3 2 2.63138 0.74140 2 -3 2 0 1.05984 0.64095 1 -3 2 0 2.05250 0.74502 3 -2 0 -3 2.35440 0.60593 1 -2 0 -3 2.14379 0.93372 3 -2 0 3 4.58313 0.89416 1 -2 0 3 -0.5619 0.4097 2 -3 -2 0 2.02801 0.99473 1 -3 1 2 1.06159 0.79888 2 -1 2 3 0.99280 0.73413 2 -1 2 3 -0.1481 0.4127 3 -3 1 2 3.04905 0.93812 1 1 -2 3 1.10789 0.62824 1 1 -2 3 -0.2852 0.4376 2 1 2 -3 0.46794 0.77050 3 -1 -3 2 0.36978 0.51643 2 -3 -1 -2 1.40075 0.86192 1 -3 -1 -2 1.83952 0.74921 3 2 -3 1 2.08075 0.77518 2 2 3 -1 2.96035 1.03556 2 2 3 -1 1.38639 0.75087 3 -3 2 -1 1.55999 0.93720 3 -3 1 2 1.39622 0.56927 3 3 -1 2 1.68413 0.96025 2 3 1 -2 2.91028 0.80343 3 -1 -3 2 2.28725 1.18854 1 -3 2 -1 1.47828 0.68383 1 3 2 1 1.17090 0.48817 3 -1 3 -2 2.85893 1.23388 3 -2 3 1 1.53578 0.76720 1 -2 3 1 1.65146 0.75076 3 -1 -2 -3 0.74735 0.79131 1 -2 -1 3 0.35359 0.56315 1 2 1 3 2.39339 1.04612 2 -2 -3 -1 1.66613 1.02007 1 3 2 1 1.80261 0.98124 2 -2 1 -3 2.76461 1.15856 3 3 -2 -1 2.18711 1.00193 2 1 3 2 2.10947 0.80912 3 -2 -1 3 1.47164 0.81677 2 -2 1 -3 0.70357 0.41110 1 -3 -2 1 1.60303 1.01038 1 1 -3 -2 6.79834 1.40517 1 1 3 2 2.30516 0.80045 2 1 2 3 1.25876 0.74488 3 2 3 1 0.22136 0.52542 3 1 -2 -3 2.25451 0.83912 1 2 3 1 1.89540 0.92261 2 2 -3 -1 1.31666 0.68361 2 -3 2 1 3.04770 0.75672 3 -1 -2 3 1.58017 0.86380 2 -2 -1 -3 2.68309 0.94077 3 -1 -2 3 1.72539 0.84882 1 -3 -1 2 2.34361 0.99035 2 -3 1 -2 2.35498 0.77305 1 -3 -2 -1 0.65306 0.79659 1 -2 1 3 1.40869 0.61897 1 -2 1 3 0.52142 0.65683 2 -2 1 3 2.12586 0.75514 3 -1 -3 -2 2.48709 1.18123 1 3 1 2 0.60370 0.79715 2 1 2 3 1.53061 0.81036 2 -2 3 -1 9.11889 1.86572 3 -1 3 2 1.96432 0.65140 2 -1 3 2 1.66557 0.79941 3 -2 -1 -3 1.18358 0.67726 1 1 -3 2 2.98289 0.94047 1 1 -3 2 0.94188 0.60288 2 1 3 -2 1.07137 0.86301 3 -1 2 -3 2.27795 1.06129 3 -3 -1 2 2.13131 0.93784 1 2 -1 3 5.17741 1.37799 2 2 1 -3 2.67247 0.99646 3 -3 1 -2 2.74381 1.05666 3 -3 2 1 1.56960 0.74739 1 3 -2 1 1.37205 0.86093 2 3 2 -1 3.13927 1.19097 2 3 2 -1 1.17125 0.59883 3 -2 -3 1 0.92571 0.92220 1 -2 3 -1 0.50284 0.51239 1 -3 -2 -2 1.78297 0.98873 1 -3 -2 2 2.43165 1.22335 1 -3 -2 2 1.82889 0.92042 2 -3 2 -2 2.01959 0.80535 1 -3 2 -2 1.28074 1.04614 3 -3 2 2 0.76554 0.64908 1 -3 2 2 1.09025 0.60183 3 -2 -3 -2 3.06088 1.30834 1 -2 -3 2 -0.4341 0.8493 1 -2 -3 2 1.11485 0.75737 2 -2 -2 -3 2.06231 1.01345 1 -2 -2 3 2.69160 1.11191 1 -2 -2 3 4.43281 1.27699 2 -2 2 -3 2.24388 0.69915 1 -2 2 -3 1.39418 1.10018 3 -2 2 3 1.54427 0.79076 1 -2 2 3 3.65894 1.13750 2 -2 2 3 1.81474 0.80599 3 -2 3 -2 2.30048 0.87760 1 -2 3 -2 1.07995 1.06131 3 -2 3 2 1.04834 0.75280 1 -2 3 2 2.77322 0.87749 2 -2 3 2 1.22736 0.74015 3 2 -3 2 1.21227 0.80062 2 2 -2 3 1.76605 0.89321 2 2 2 -3 1.50406 0.90491 3 2 2 3 2.33373 1.16088 2 2 2 3 1.22201 0.69625 3 2 3 -2 3.79557 1.17320 3 2 3 2 2.28116 1.01735 2 2 3 2 3.09297 0.94944 3 3 -2 -2 2.06099 1.01825 2 3 -2 2 4.20402 1.30993 2 3 2 -2 3.38293 0.95509 3 3 2 2 1.61440 1.08305 2 3 2 2 1.16635 0.61657 3 -3 -3 0 5.17385 1.65122 1 -3 0 -3 1.27720 0.69941 1 -3 0 -3 1.04826 0.79746 3 -3 0 3 0.14140 0.57746 1 -3 0 3 3.32467 1.25635 2 -3 3 0 0.89982 0.76260 1 -3 3 0 3.19237 1.10076 3 0 -3 -3 2.42060 1.17860 1 0 -3 3 2.64920 1.16794 1 0 -3 3 2.01788 0.84810 2 0 3 -3 0.47872 1.02112 3 0 3 3 1.87211 0.89666 2 0 3 3 3.83377 1.22202 3 3 -3 0 3.21134 1.05818 2 3 0 -3 1.29237 0.83641 3 3 0 3 0.44261 0.89665 2 3 3 0 2.71019 1.16257 2 3 3 0 2.95422 0.81523 3 -3 -3 -1 4549.28 134.20 1 -3 -3 1 4557.57 134.36 1 -3 -1 -3 4578.86 131.98 1 -3 -1 -3 4478.43 125.68 3 -3 -1 3 4681.79 132.57 1 -3 -1 3 4745.68 136.89 2 -3 1 -3 4488.11 131.35 1 -3 1 -3 4481.90 126.39 3 -3 1 3 4586.68 131.98 1 -3 1 3 4535.67 136.72 2 -3 3 -1 4450.78 132.27 1 -3 3 -1 4562.42 126.46 3 -3 3 1 4577.73 132.55 1 -3 3 1 4464.31 125.21 3 -1 -3 -3 4485.58 133.28 1 -1 -3 3 4558.21 132.94 1 -1 -3 3 4587.07 135.83 2 -1 3 -3 4564.66 127.43 3 -1 3 3 4491.55 135.31 2 -1 3 3 4554.01 125.71 3 1 -3 -3 4684.60 132.70 1 1 -3 3 4679.55 132.09 1 1 -3 3 4614.37 135.58 2 1 3 -3 4437.46 126.69 3 1 3 3 4718.69 135.93 2 1 3 3 4379.94 125.48 3 3 -3 -1 4797.35 135.79 2 3 -3 1 4701.41 135.95 2 3 -1 -3 4628.08 125.34 3 3 -1 3 4666.72 137.30 2 3 1 -3 4662.05 125.45 3 3 1 3 4503.82 137.37 2 3 3 -1 4756.20 136.90 2 3 3 -1 4667.52 125.00 3 3 3 1 4726.40 136.94 2 3 3 1 4612.05 124.80 3 -3 -3 -2 0.39839 1.03022 1 -3 -3 2 -0.0472 0.9706 1 -3 -3 2 0.80067 0.73004 2 -3 -2 -3 1.49853 0.99672 1 -3 -2 3 -0.1576 0.7712 1 -3 -2 3 0.12909 0.72473 2 -3 2 -3 -0.2505 0.5268 1 -3 2 -3 0.28367 1.07568 3 -3 2 3 0.22521 0.67834 1 -3 2 3 -0.4666 0.6805 2 -3 2 3 0.60600 0.64122 3 -3 3 -2 -0.0254 0.6372 1 -3 3 -2 0.46474 1.00698 3 -3 3 2 0.33398 0.64642 1 -3 3 2 0.86942 0.73269 3 -2 -3 -3 1.21899 1.04925 1 -2 -3 3 0.24295 0.92090 1 -2 -3 3 0.25943 0.67718 2 -2 3 -3 -0.4711 0.9355 3 -2 3 3 1.08153 0.72862 1 -2 3 3 1.12152 0.92597 2 -2 3 3 -0.2320 0.6287 3 2 -3 -3 0.31960 0.69901 1 2 -3 3 0.33958 0.72913 1 2 -3 3 -0.4601 0.5802 2 2 3 -3 1.39984 1.03652 3 2 3 3 -0.4868 0.7381 2 2 3 3 0.21921 0.61409 3 3 -3 -2 0.00103 0.79364 2 3 -3 2 0.02354 0.71560 2 3 -2 3 1.38188 1.00500 2 3 2 -3 -0.6992 0.6796 3 3 2 3 0.31897 0.96175 2 3 2 3 0.57014 0.67448 3 3 3 -2 -0.4552 0.6601 3 3 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1 -5 5 -3 818.217 28.742 3 -5 5 3 851.849 29.567 1 -3 -5 5 878.627 29.330 2 -3 5 -5 854.050 30.043 3 -3 5 5 823.820 27.428 3 3 -5 -5 813.779 29.212 1 3 5 -5 879.628 28.339 3 3 5 5 841.488 27.368 3 5 -5 3 833.364 29.478 1 5 -3 -5 830.179 30.687 2 5 -3 5 841.152 30.549 2 5 3 5 792.699 31.164 2 5 5 -3 816.521 30.039 2 -5 -5 -4 1.88810 1.98637 1 -5 -5 4 -0.1003 1.7336 1 -5 4 -5 1.52379 2.29806 3 -5 5 -4 -0.1792 2.0710 3 -4 -5 5 3.03710 1.78114 2 -4 5 -5 0.53963 1.92314 3 -4 5 5 3.75889 1.80418 3 4 -5 -5 0.76969 1.84451 1 4 5 5 2.23125 1.76862 3 5 -5 -4 2.05255 1.92889 1 5 -4 -5 0.35318 1.77440 1 5 -4 5 6.11418 2.38691 2 5 4 -5 1.20384 2.08642 2 5 4 5 2.31005 2.37873 2 5 5 -4 0.46200 1.75123 2 5 -5 -5 462.190 19.285 1 5 5 -5 442.191 19.722 2 -6 0 0 2237.81 67.69 1 0 -6 0 2259.49 68.94 1 0 0 -6 2197.60 65.06 3 0 0 6 2209.03 69.63 2 0 6 0 2260.76 64.73 3 6 0 0 2184.05 70.68 2 -6 0 -1 15.4718 2.6407 1 -6 0 1 16.0414 2.8560 1 -1 -6 0 15.4894 3.2171 1 -1 6 0 15.7039 2.8642 3 0 -1 -6 10.2937 2.5043 3 0 -1 6 15.2760 2.7540 2 0 1 -6 15.0413 2.9842 3 0 1 6 12.8280 2.6152 2 1 -6 0 14.7901 3.0006 1 1 6 0 19.7473 2.9860 3 6 0 -1 16.2514 3.3053 2 6 0 1 15.3113 3.2618 2 0 -6 1 12.4558 2.7660 1 0 6 -1 15.0239 2.8658 3 0 6 1 15.9952 2.8414 3 1 0 -6 12.4725 2.6448 3 1 0 6 14.9132 2.9426 2 6 -1 0 14.9578 3.0620 2 6 1 0 12.1990 2.8746 2 -6 1 0 15.8076 2.7126 1 -1 0 -6 11.4714 2.6188 3 -1 0 6 16.1304 2.9575 2 0 -6 -1 11.0931 2.6183 1 -6 -1 0 12.4744 2.6784 1 1 6 1 53.3389 4.4456 3 6 -1 -1 47.5568 5.0401 2 6 -1 1 47.6175 5.1582 2 1 6 -1 50.2079 4.4346 3 6 1 1 52.7597 5.5339 2 1 -6 1 56.3506 5.1182 1 -6 -1 -1 54.4126 4.7779 1 -6 -1 1 51.8536 4.7704 1 -6 1 -1 46.1784 4.2285 1 -6 1 1 57.4430 4.8559 1 -1 -6 -1 54.6476 5.4852 1 -1 -6 1 55.7243 5.5126 1 -1 -1 -6 58.3509 5.1109 3 1 -6 -1 52.1187 5.0925 1 -1 -1 6 51.4458 4.7202 2 -1 1 -6 46.2335 4.8031 3 -1 1 6 60.0577 4.8646 2 -1 6 -1 61.5461 5.0727 3 -1 6 1 56.9233 4.7940 3 1 -1 -6 54.7412 4.8189 3 1 -1 6 68.0615 5.0556 2 1 1 -6 50.4082 4.9083 3 1 1 6 51.7957 4.8362 2 6 1 -1 40.0681 4.9274 2 6 -2 0 1882.66 60.15 2 6 2 0 1834.64 60.99 2 2 6 0 1878.40 54.64 3 6 0 -2 1890.89 61.28 2 -6 0 -2 1956.48 57.65 1 2 0 6 1837.18 60.21 2 0 -6 2 1912.16 59.14 1 0 6 -2 1845.47 55.79 3 0 6 2 1860.44 55.39 3 2 0 -6 1976.12 55.96 3 -6 -2 0 1874.70 58.92 1 -6 2 0 1874.37 57.98 1 -2 0 -6 1847.85 56.05 3 -2 0 6 1893.40 60.15 2 0 -6 -2 1919.52 59.54 1 6 0 2 1846.53 61.08 2 -2 6 0 1841.73 55.89 3 0 -2 -6 1877.69 56.09 3 0 -2 6 1894.87 59.51 2 0 2 -6 1861.37 56.50 3 0 2 6 1869.62 59.78 2 2 -6 0 1904.69 58.88 1 -2 -6 0 1850.15 59.65 1 -6 0 2 1895.86 58.63 1 -6 2 -1 11.8011 2.4549 1 -6 -2 1 12.6216 2.8338 1 -2 -1 6 12.2813 2.7157 2 2 1 6 15.0308 3.1104 2 6 -2 -1 10.7751 2.7067 2 -1 6 -2 9.38747 2.39847 3 6 -1 2 10.0350 2.7446 2 6 2 1 12.0226 3.0508 2 -1 2 6 18.4663 3.1923 2 2 6 -1 11.5866 2.3043 3 -2 6 1 13.5689 2.6945 3 -1 -2 -6 15.5576 3.0001 3 1 -2 6 11.5524 2.6708 2 1 6 2 8.09854 2.07721 3 2 -1 -6 9.84957 2.50381 3 -2 -6 -1 13.2380 3.1094 1 2 -6 1 10.8878 2.5772 1 -6 -1 -2 14.7727 2.7558 1 -1 -6 2 17.6248 3.4406 1 1 -6 -2 11.3100 2.8705 1 -6 1 2 11.7337 2.5256 1 6 1 -2 14.4713 3.3327 2 -2 1 -6 14.6058 3.0729 3 1 2 -6 11.9041 2.5956 3 2 -1 6 12.4912 2.7804 2 6 -2 1 11.5379 2.7023 2 -1 -2 6 18.4848 3.1184 2 -1 2 -6 8.33804 2.52025 3 6 1 2 10.1630 2.8064 2 1 -2 -6 10.9274 2.5310 3 1 6 -2 16.6456 2.9379 3 -6 1 -2 19.2025 2.7984 1 1 2 6 10.9931 2.6861 2 2 -6 -1 10.7262 2.6081 1 2 1 -6 11.3821 2.5828 3 -2 6 -1 10.8806 2.6798 3 2 6 1 12.9328 2.4487 3 6 -1 -2 12.4605 2.9420 2 -6 -2 -1 14.3343 2.9405 1 -1 6 2 13.9380 2.6737 3 -2 1 6 13.9969 2.8971 2 -1 -6 -2 8.52962 2.66065 1 -6 -1 2 19.9386 3.3621 1 -6 2 1 16.4624 2.8551 1 -2 -1 -6 12.0763 2.7660 3 6 2 -1 16.0102 3.3784 2 1 -6 2 12.3348 2.7898 1 -2 -6 1 16.9220 3.4136 1 2 -6 2 1627.39 50.89 1 2 -6 -2 1526.98 51.21 1 2 -2 6 1628.40 52.14 2 2 2 -6 1638.09 48.98 3 2 6 2 1643.74 47.85 3 6 -2 -2 1606.52 52.67 2 -6 -2 2 1518.05 51.40 1 -6 2 -2 1682.91 49.94 1 -6 2 2 1670.64 50.99 1 2 -2 -6 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1 33.6265 4.5707 1 3 1 6 35.5853 4.6009 2 -6 1 3 37.7469 4.1771 1 3 -6 1 37.5353 4.4304 1 -1 -6 3 34.2118 4.3733 1 -1 3 6 28.1222 3.8222 2 -6 -1 -3 29.2864 3.5560 1 3 6 -1 31.2666 3.3556 3 -6 3 -1 34.0268 3.8781 1 1 -6 -3 35.5000 4.5098 1 6 -1 3 31.3017 4.5062 2 1 -3 6 40.5561 4.1517 2 -3 1 -6 43.9584 4.7104 3 -3 -6 -1 44.9482 5.2328 1 1 6 3 23.8511 3.4258 3 3 -1 -6 35.2909 4.1081 3 -3 6 1 32.5378 3.9303 3 -1 -3 -6 33.8136 4.2335 3 -1 6 -3 36.8552 4.6071 3 6 1 -3 29.7270 4.7409 2 6 3 1 34.6713 4.7507 2 6 -3 -1 32.9861 4.0885 2 1 -3 -6 30.4801 3.9864 3 6 -1 -3 32.4965 4.8021 2 1 3 6 34.8472 4.3028 2 3 6 1 38.8827 3.6364 3 6 1 3 36.6611 4.9673 2 -1 -6 -3 40.1334 4.9523 1 -1 3 -6 38.5315 4.7652 3 -6 3 1 27.7181 3.7815 1 -3 -1 -6 31.9079 4.1778 3 6 3 -1 24.4794 4.0250 2 3 1 -6 43.6338 4.4546 3 1 6 -3 32.8309 4.0914 3 -6 1 -3 46.1640 3.8714 1 -3 6 -1 29.1094 4.1346 3 3 -1 6 42.2610 4.8009 2 3 -6 -1 45.3548 4.9298 1 -1 -3 6 33.0338 3.8462 2 -1 6 3 30.5461 3.7985 3 -3 -6 1 41.1256 5.0193 1 -3 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38.81 1 -4 -6 0 1184.27 41.04 1 -4 6 0 1162.91 37.25 3 0 -4 6 1178.44 39.33 2 0 4 -6 1180.88 38.88 3 0 4 6 1163.05 37.10 3 4 -6 0 1145.62 40.05 1 6 0 -4 1193.01 42.37 2 6 0 4 1159.70 41.63 2 4 0 6 1206.52 41.51 2 -6 -4 0 1154.84 40.83 1 0 6 -4 1207.35 38.72 3 0 6 4 1264.87 37.56 3 4 0 -6 1251.58 37.19 3 0 -6 -4 1200.31 40.18 1 6 -4 0 1213.08 39.83 2 6 4 0 1138.23 40.47 2 -4 0 -6 1167.75 37.94 3 -6 4 0 1235.63 39.21 1 -6 -1 -4 6.30227 1.92097 1 -4 -6 -1 8.24930 2.96889 1 -4 1 -6 8.85173 2.64419 3 6 4 1 6.80827 2.54714 2 1 6 4 8.12689 2.20141 3 -6 -4 1 3.38323 2.00193 1 -6 4 -1 7.85500 2.29079 1 -1 6 -4 6.23337 2.42059 3 1 -4 6 5.20041 1.86921 2 1 -6 -4 2.65199 2.10401 1 -6 1 4 5.32709 1.93571 1 6 1 -4 3.27856 2.10057 2 4 -1 -6 8.75090 2.44736 3 -4 6 1 8.59691 2.33566 3 -4 -1 6 4.64545 1.97417 2 4 -6 1 11.4426 2.8960 1 4 1 6 6.76706 2.45042 2 1 4 -6 8.47876 2.81462 3 6 -1 4 6.50421 2.47908 2 -1 4 6 8.73677 2.33727 3 4 6 1 8.49624 2.11670 3 -6 -4 -1 4.62782 2.34823 1 6 4 -1 11.6285 3.0993 2 -1 -6 -4 4.99234 2.22558 1 1 4 6 7.26076 2.18506 3 6 -1 -4 7.45821 2.73526 2 6 1 4 7.19391 2.69605 2 -4 -6 1 5.21235 2.36366 1 -6 -1 4 8.36044 2.39862 1 4 -1 6 3.90554 2.06857 2 -4 6 -1 11.2405 3.0179 3 -1 6 4 5.26566 1.99746 3 -4 1 6 5.10717 2.18646 2 -6 4 1 7.16187 2.21175 1 -4 -1 -6 8.30449 2.50119 3 1 6 -4 9.79899 2.61993 3 -1 -4 6 8.35243 2.37051 2 -1 4 -6 4.24596 2.18935 3 4 -6 -1 8.71355 2.52965 1 6 -4 1 10.3764 2.7217 2 -4 6 2 1026.73 32.63 3 6 -2 4 1019.29 36.44 2 6 2 -4 1014.07 37.62 2 -6 4 -2 1056.82 34.03 1 6 4 2 995.993 36.350 2 4 -2 -6 1070.02 32.84 3 -2 4 6 1028.41 32.79 3 4 2 6 1045.25 37.08 2 -6 -2 -4 1045.34 33.85 1 2 -4 6 1032.76 34.96 2 -6 2 4 1010.58 34.29 1 -4 -2 6 1023.08 35.95 2 -4 2 -6 964.215 33.402 3 -6 -4 2 1018.58 36.34 1 2 4 -6 1048.20 33.99 3 2 6 4 1050.47 32.69 3 -4 -6 -2 976.565 36.115 1 2 -6 -4 1021.99 35.34 1 4 -6 2 1046.63 35.29 1 -2 6 -4 943.663 34.242 3 -6 -2 4 1008.96 35.26 1 6 4 -2 994.179 35.980 2 -4 -6 2 994.724 35.774 1 4 6 2 1089.19 31.80 3 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18.821 3 0 -4 -8 456.288 19.263 3 0 8 4 429.117 17.935 3 4 0 8 468.754 20.217 2 8 4 0 402.292 19.406 2 -8 -4 0 430.194 19.897 1 -8 4 0 447.349 18.663 1 -4 0 -8 462.806 19.126 3 -4 0 8 450.145 19.936 2 0 -8 -4 434.038 19.718 1 0 8 -4 468.980 18.722 3 0 -4 8 416.760 18.432 2 0 4 -8 481.122 19.547 3 -4 1 -8 4.92310 2.69404 3 -8 1 4 4.16356 2.37748 1 -4 -8 -1 3.12357 2.33476 1 -8 4 -1 0.94493 1.68965 1 1 4 -8 0.22339 2.18738 3 -4 8 1 4.02717 2.62319 3 -1 -4 -8 4.30302 2.64798 3 4 1 8 2.94920 2.26695 2 -8 -4 1 3.63441 2.47970 1 8 4 1 1.62030 2.40310 2 -4 -1 8 5.19464 2.38419 2 1 -8 -4 0.89980 2.54798 1 8 -1 4 2.23445 2.30274 2 4 -8 1 3.85656 2.72571 1 1 8 4 2.13026 2.12519 3 1 -4 8 2.61456 2.04905 2 8 1 -4 5.28394 2.90927 2 -1 8 -4 4.50701 2.48989 3 1 8 -4 3.19859 2.25255 3 -4 8 -1 4.57879 2.87165 3 8 1 4 1.92657 2.34906 2 -1 8 4 2.25352 2.00004 3 -1 -8 -4 5.40454 2.80048 1 4 -8 -1 3.61785 2.65365 1 -4 -1 -8 9.85146 3.26619 3 -4 1 8 -0.6228 2.0741 2 -8 -1 4 1.05740 2.22680 1 -8 -4 -1 2.16369 2.10319 1 -1 4 -8 2.93839 2.46216 3 -4 -8 1 5.11076 2.70951 1 -8 4 1 3.91590 2.28810 1 -1 -4 8 8.75421 2.86599 2 8 4 -1 1.85518 2.34829 2 1 -4 -8 4.39363 2.48527 3 8 -1 -4 5.69003 2.97512 2 4 -1 8 4.56887 2.53159 2 2 -4 8 404.767 17.241 2 2 4 -8 367.841 16.891 3 4 -8 2 388.814 18.108 1 2 -8 -4 373.008 18.228 1 -4 8 2 392.309 16.678 3 8 4 2 413.848 18.679 2 -8 2 4 384.505 17.413 1 2 8 4 408.517 16.348 3 4 2 8 354.537 18.077 2 -8 4 -2 379.827 16.285 1 -4 2 -8 409.883 17.554 3 -4 -2 -8 354.449 16.743 3 -4 2 8 386.310 18.276 2 -2 -8 -4 388.108 17.891 1 8 -2 -4 368.882 18.200 2 2 8 -4 377.672 15.984 3 -4 -8 2 417.850 18.291 1 -4 8 -2 394.090 17.551 3 8 4 -2 375.630 18.068 2 -2 -4 8 368.279 16.882 2 -9 0 0 34.3607 4.7937 1 0 -9 0 50.2933 6.3700 1 0 0 -9 34.9600 5.3044 3 0 9 0 36.6485 4.8931 3 9 0 0 42.1737 6.1602 2 -9 0 -1 -0.3976 1.6284 1 -1 -9 0 2.41441 2.25134 1 0 -1 -9 2.59401 2.42946 3 0 -1 9 1.51679 1.99841 2 0 1 9 6.76865 2.77077 2 1 -9 0 1.72758 2.32489 1 1 9 0 3.01123 1.95966 3 9 0 -1 1.72929 2.38915 2 9 0 1 1.34071 2.56163 2 -9 1 0 1.41568 1.96365 1 -1 0 9 2.11297 2.25385 2 0 -9 -1 3.53560 2.61445 1 0 -9 1 0.27195 2.13018 1 0 9 -1 3.05879 1.98701 3 0 9 1 0.43508 1.64419 3 1 0 -9 1.67343 2.20343 3 1 0 9 0.19355 2.01467 2 9 -1 0 2.63852 2.58732 2 -9 1 -1 364.225 15.909 1 1 -9 1 359.234 17.288 1 1 1 9 344.348 17.121 2 1 9 1 359.629 15.205 3 9 -1 1 336.270 17.294 2 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 20003 _shelx_res_file ; TITL tak13_0m in Pm-3m Ba3SnO at 295K CELL 0.71073 5.4440 5.4440 5.4440 90.000 90.000 90.000 ZERR 1.00 0.0025 0.0025 0.0025 0.000 0.000 0.000 LATT 1 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM Z, X, Y SYMM Z, -X, -Y SYMM -Z, -X, Y SYMM -Z, X, -Y SYMM Y, Z, X SYMM -Y, Z, -X SYMM Y, -Z, -X SYMM -Y, -Z, X SYMM Y, X, -Z SYMM -Y, -X, -Z SYMM Y, -X, Z SYMM -Y, X, Z SYMM X, Z, -Y SYMM -X, Z, Y SYMM -X, -Z, -Y SYMM X, -Z, Y SYMM Z, Y, -X SYMM Z, -Y, X SYMM -Z, Y, X SYMM -Z, -Y, -X SFAC O SN BA UNIT 1 1 3 TEMP 22 SIZE 0.05 0.06 0.08 ACTA L.S. 4 BOND FMAP 2 PLAN 20 WGHT 0.027500 0.105700 EXTI 0.072070 FVAR 0.77225 BA1 3 0.500000 0.000000 0.000000 10.06250 0.01341 0.02914 = 0.02914 0.00000 0.00000 0.00000 SN2 2 0.500000 0.500000 0.500000 10.02083 0.01586 0.01586 = 0.01586 0.00000 0.00000 0.00000 O3 1 0.000000 0.000000 0.000000 10.02083 0.01459 0.01459 = 0.01459 0.00000 0.00000 0.00000 HKLF 4 REM tak13_0m in Pm-3m Ba3SnO at 295K REM R1 = 0.0160 for 108 Fo > 4sig(Fo) and 0.0166 for all 114 data REM 6 parameters refined using 0 restraints END WGHT 0.0274 0.1021 REM Highest difference peak 1.003, deepest hole -0.618, 1-sigma level 0.163 Q1 1 0.5000 0.4196 0.4196 10.25000 0.05 1.00 Q2 1 0.4285 0.0685 0.0685 10.50000 0.05 0.94 Q3 1 0.5000 0.0838 0.0838 10.25000 0.05 0.90 Q4 1 0.0000 0.0659 0.0659 10.25000 0.05 0.64 Q5 1 0.1790 0.0000 0.0701 10.50000 0.05 0.27 Q6 1 0.4352 0.0000 0.4352 10.25000 0.05 0.26 Q7 1 0.5000 0.0817 0.5000 10.12500 0.05 0.24 Q8 1 0.4497 0.2340 0.4497 10.50000 0.05 0.23 Q9 1 0.4267 0.3114 0.0000 10.50000 0.05 0.23 Q10 1 0.5000 0.4434 0.0000 10.25000 0.05 0.23 Q11 1 0.1060 0.1594 0.1594 10.50000 0.05 0.19 Q12 1 0.0000 0.0000 0.2294 10.12500 0.05 0.18 Q13 1 0.5000 0.2572 0.0000 10.25000 0.05 0.18 Q14 1 0.5000 0.2800 0.0652 10.50000 0.05 0.18 Q15 1 0.1955 0.1174 0.1174 10.50000 0.05 0.17 Q16 1 0.3189 0.3189 0.4305 10.50000 0.05 0.15 Q17 1 0.5000 0.5000 0.2376 10.12500 0.05 0.14 Q18 1 0.3379 0.1690 0.4045 11.00000 0.05 0.14 Q19 1 0.3661 0.3662 0.1723 10.50000 0.05 0.13 Q20 1 0.5000 0.3469 0.3013 10.50000 0.05 0.10 ; _shelx_res_checksum 16184 _shelxl_version_number .2013 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' 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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba1 0.5000 0.0000 0.0000 0.0239(3) Uani d 1 . . Sn Sn2 0.5000 0.5000 0.5000 0.0159(3) Uani d 1 . . O O3 0.0000 0.0000 0.0000 0.0146(12) 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 Ba1 0.0134(3) 0.0291(3) 0.0291(3) 0.000 0.000 0.000 Sn2 0.0159(3) 0.0159(3) 0.0159(3) 0.000 0.000 0.000 O3 0.0146(12) 0.0146(12) 0.0146(12) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 _geom_angle O3 Ba1 O3 1_655 . 180.0 O3 Ba1 Sn2 1_655 . 90.0 O3 Ba1 Sn2 . . 90.0 O3 Ba1 Ba1 1_655 5_545 135.0 O3 Ba1 Ba1 . 5_545 45.0 Sn2 Ba1 Ba1 . 5_545 120.0 O3 Ba1 Sn2 1_655 1_544 90.0 O3 Ba1 Sn2 . 1_544 90.0 Sn2 Ba1 Sn2 . 1_544 180.0 Ba1 Ba1 Sn2 5_545 1_544 60.0 O3 Ba1 Ba1 1_655 9_655 45.0 O3 Ba1 Ba1 . 9_655 135.0 Sn2 Ba1 Ba1 . 9_655 60.0 Ba1 Ba1 Ba1 5_545 9_655 120.0 Sn2 Ba1 Ba1 1_544 9_655 120.0 O3 Ba1 Ba1 1_655 5_655 45.0 O3 Ba1 Ba1 . 5_655 135.0 Sn2 Ba1 Ba1 . 5_655 60.0 Ba1 Ba1 Ba1 5_545 5_655 180.0 Sn2 Ba1 Ba1 1_544 5_655 120.0 Ba1 Ba1 Ba1 9_655 5_655 60.0 O3 Ba1 Ba1 1_655 9_554 135.0 O3 Ba1 Ba1 . 9_554 45.0 Sn2 Ba1 Ba1 . 9_554 120.0 Ba1 Ba1 Ba1 5_545 9_554 60.0 Sn2 Ba1 Ba1 1_544 9_554 60.0 Ba1 Ba1 Ba1 9_655 9_554 180.0 Ba1 Ba1 Ba1 5_655 9_554 120.0 O3 Ba1 Ba1 1_655 5_645 45.0 O3 Ba1 Ba1 . 5_645 135.0 Sn2 Ba1 Ba1 . 5_645 120.0 Ba1 Ba1 Ba1 5_545 5_645 90.0 Sn2 Ba1 Ba1 1_544 5_645 60.0 Ba1 Ba1 Ba1 9_655 5_645 60.0 Ba1 Ba1 Ba1 5_655 5_645 90.0 Ba1 Ba1 Ba1 9_554 5_645 120.0 O3 Ba1 Ba1 1_655 9 135.0 O3 Ba1 Ba1 . 9 45.0 Sn2 Ba1 Ba1 . 9 60.0 Ba1 Ba1 Ba1 5_545 9 60.0 Sn2 Ba1 Ba1 1_544 9 120.0 Ba1 Ba1 Ba1 9_655 9 90.0 Ba1 Ba1 Ba1 5_655 9 120.0 Ba1 Ba1 Ba1 9_554 9 90.0 Ba1 Ba1 Ba1 5_645 9 120.0 O3 Ba1 Ba1 1_655 9_654 45.0 O3 Ba1 Ba1 . 9_654 135.0 Sn2 Ba1 Ba1 . 9_654 120.0 Ba1 Ba1 Ba1 5_545 9_654 120.0 Sn2 Ba1 Ba1 1_544 9_654 60.0 Ba1 Ba1 Ba1 9_655 9_654 90.0 Ba1 Ba1 Ba1 5_655 9_654 60.0 Ba1 Ba1 Ba1 9_554 9_654 90.0 Ba1 Ba1 Ba1 5_645 9_654 60.0 Ba1 Ba1 Ba1 9 9_654 180.0 O3 Ba1 Ba1 1_655 5 135.0 O3 Ba1 Ba1 . 5 45.0 Sn2 Ba1 Ba1 . 5 60.0 Ba1 Ba1 Ba1 5_545 5 90.0 Sn2 Ba1 Ba1 1_544 5 120.0 Ba1 Ba1 Ba1 9_655 5 120.0 Ba1 Ba1 Ba1 5_655 5 90.0 Ba1 Ba1 Ba1 9_554 5 60.0 Ba1 Ba1 Ba1 5_645 5 180.0 Ba1 Ba1 Ba1 9 5 60.0 Ba1 Ba1 Ba1 9_654 5 120.0 Ba1 Sn2 Ba1 9_665 . 120.0 Ba1 Sn2 Ba1 9_665 9 180.0 Ba1 Sn2 Ba1 . 9 60.0 Ba1 Sn2 Ba1 9_665 5_656 60.0 Ba1 Sn2 Ba1 . 5_656 120.0 Ba1 Sn2 Ba1 9 5_656 120.0 Ba1 Sn2 Ba1 9_665 1_566 60.0 Ba1 Sn2 Ba1 . 1_566 180.0 Ba1 Sn2 Ba1 9 1_566 120.0 Ba1 Sn2 Ba1 5_656 1_566 60.0 Ba1 Sn2 Ba1 9_665 5 120.0 Ba1 Sn2 Ba1 . 5 60.0 Ba1 Sn2 Ba1 9 5 60.0 Ba1 Sn2 Ba1 5_656 5 180.0 Ba1 Sn2 Ba1 1_566 5 120.0 Ba1 Sn2 Ba1 9_665 1_565 60.0 Ba1 Sn2 Ba1 . 1_565 90.0 Ba1 Sn2 Ba1 9 1_565 120.0 Ba1 Sn2 Ba1 5_656 1_565 120.0 Ba1 Sn2 Ba1 1_566 1_565 90.0 Ba1 Sn2 Ba1 5 1_565 60.0 Ba1 Sn2 Ba1 9_665 5_556 120.0 Ba1 Sn2 Ba1 . 5_556 120.0 Ba1 Sn2 Ba1 9 5_556 60.0 Ba1 Sn2 Ba1 5_656 5_556 90.0 Ba1 Sn2 Ba1 1_566 5_556 60.0 Ba1 Sn2 Ba1 5 5_556 90.0 Ba1 Sn2 Ba1 1_565 5_556 120.0 Ba1 Sn2 Ba1 9_665 5_655 60.0 Ba1 Sn2 Ba1 . 5_655 60.0 Ba1 Sn2 Ba1 9 5_655 120.0 Ba1 Sn2 Ba1 5_656 5_655 90.0 Ba1 Sn2 Ba1 1_566 5_655 120.0 Ba1 Sn2 Ba1 5 5_655 90.0 Ba1 Sn2 Ba1 1_565 5_655 60.0 Ba1 Sn2 Ba1 5_556 5_655 180.0 Ba1 Sn2 Ba1 9_665 1_556 120.0 Ba1 Sn2 Ba1 . 1_556 90.0 Ba1 Sn2 Ba1 9 1_556 60.0 Ba1 Sn2 Ba1 5_656 1_556 60.0 Ba1 Sn2 Ba1 1_566 1_556 90.0 Ba1 Sn2 Ba1 5 1_556 120.0 Ba1 Sn2 Ba1 1_565 1_556 180.0 Ba1 Sn2 Ba1 5_556 1_556 60.0 Ba1 Sn2 Ba1 5_655 1_556 120.0 Ba1 Sn2 Ba1 9_665 9_655 90.0 Ba1 Sn2 Ba1 . 9_655 60.0 Ba1 Sn2 Ba1 9 9_655 90.0 Ba1 Sn2 Ba1 5_656 9_655 60.0 Ba1 Sn2 Ba1 1_566 9_655 120.0 Ba1 Sn2 Ba1 5 9_655 120.0 Ba1 Sn2 Ba1 1_565 9_655 120.0 Ba1 Sn2 Ba1 5_556 9_655 120.0 Ba1 Sn2 Ba1 5_655 9_655 60.0 Ba1 Sn2 Ba1 1_556 9_655 60.0 Ba1 Sn2 Ba1 9_665 9_565 90.0 Ba1 Sn2 Ba1 . 9_565 120.0 Ba1 Sn2 Ba1 9 9_565 90.0 Ba1 Sn2 Ba1 5_656 9_565 120.0 Ba1 Sn2 Ba1 1_566 9_565 60.0 Ba1 Sn2 Ba1 5 9_565 60.0 Ba1 Sn2 Ba1 1_565 9_565 60.0 Ba1 Sn2 Ba1 5_556 9_565 60.0 Ba1 Sn2 Ba1 5_655 9_565 120.0 Ba1 Sn2 Ba1 1_556 9_565 120.0 Ba1 Sn2 Ba1 9_655 9_565 180.0 Ba1 O3 Ba1 9 . 90.0 Ba1 O3 Ba1 9 1_455 90.0 Ba1 O3 Ba1 . 1_455 180.0 Ba1 O3 Ba1 9 5_545 90.0 Ba1 O3 Ba1 . 5_545 90.0 Ba1 O3 Ba1 1_455 5_545 90.0 Ba1 O3 Ba1 9 5 90.0 Ba1 O3 Ba1 . 5 90.0 Ba1 O3 Ba1 1_455 5 90.0 Ba1 O3 Ba1 5_545 5 180.0 Ba1 O3 Ba1 9 9_554 180.0 Ba1 O3 Ba1 . 9_554 90.0 Ba1 O3 Ba1 1_455 9_554 90.0 Ba1 O3 Ba1 5_545 9_554 90.0 Ba1 O3 Ba1 5 9_554 90.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ba1 O3 1_655 2.7220(13) Ba1 O3 . 2.7220(13) Ba1 Sn2 . 3.8495(18) Ba1 Ba1 5_545 3.8495(18) Ba1 Sn2 1_544 3.8495(18) Ba1 Ba1 9_655 3.8495(18) Ba1 Ba1 5_655 3.8495(18) Ba1 Ba1 9_554 3.8495(18) Ba1 Ba1 5_645 3.8495(18) Ba1 Ba1 9 3.8495(18) Ba1 Ba1 9_654 3.8495(18) Ba1 Ba1 5 3.8495(18) Sn2 Ba1 9_665 3.8495(18) Sn2 Ba1 9 3.8495(18) Sn2 Ba1 5_656 3.8495(18) Sn2 Ba1 1_566 3.8495(18) Sn2 Ba1 5 3.8495(18) Sn2 Ba1 1_565 3.8495(18) Sn2 Ba1 5_556 3.8495(18) Sn2 Ba1 5_655 3.8495(18) Sn2 Ba1 1_556 3.8495(18) Sn2 Ba1 9_655 3.8495(18) Sn2 Ba1 9_565 3.8495(18) O3 Ba1 9 2.7220(13) O3 Ba1 1_455 2.7220(13) O3 Ba1 5_545 2.7220(13) O3 Ba1 5 2.7220(13) O3 Ba1 9_554 2.7220(13) _cod_database_fobs_code 2023386