#------------------------------------------------------------------------------ #$Date: 2019-10-10 11:52:25 +0300 (Thu, 10 Oct 2019) $ #$Revision: 219243 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234515.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7234515 loop_ _publ_author_name 'Lei Geng' 'Qiang Li' 'Chang-Yu Meng' 'Kai Dai' 'Hong-Yan Lu' 'Chen-Sheng Lin' 'Wen-Dan Cheng' _publ_section_title ; BaBi(SeO3)2Cl: a new polar material showing high second-harmonic generation efficiency enhanced by constructive alignment of chloride ions ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 12290 _journal_page_last 12296 _journal_paper_doi 10.1039/C5TC02925B _journal_volume 3 _journal_year 2015 _chemical_formula_sum 'Ba Bi Cl O6 Se2' _chemical_formula_weight 635.69 _space_group_crystal_system orthorhombic _space_group_IT_number 36 _space_group_name_Hall 'C 2c -2' _space_group_name_H-M_alt 'C m c 21' _atom_sites_solution_hydrogens . _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.2804(2) _cell_length_b 20.0535(9) _cell_length_c 6.9070(3) _cell_measurement_reflns_used 369 _cell_measurement_temperature 25(2) _cell_measurement_theta_max 27.52 _cell_measurement_theta_min 3.58 _cell_volume 731.39(5) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 25(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 QUEST' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_unetI/netI 0.0366 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 4097 _diffrn_reflns_point_group_measured_fraction_full 0.938 _diffrn_reflns_point_group_measured_fraction_max 0.926 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.519 _diffrn_reflns_theta_min 3.582 _exptl_absorpt_coefficient_mu 39.674 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 5.773 _exptl_crystal_description plate _exptl_crystal_F_000 1088 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.200 _exptl_transmission_factor_max 0.0465 _exptl_transmission_factor_min 0.0296 _refine_diff_density_max 1.666 _refine_diff_density_min -1.771 _refine_diff_density_rms 0.273 _refine_ls_abs_structure_details ; Flack x determined using 349 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.076(10) _refine_ls_extinction_coef 0.0026(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 0.993 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 62 _refine_ls_number_reflns 869 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.992 _refine_ls_R_factor_all 0.0216 _refine_ls_R_factor_gt 0.0211 _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^)+(0.0529P)^2^+0.3290P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0658 _refine_ls_wR_factor_ref 0.0662 _reflns_Friedel_coverage 0.714 _reflns_Friedel_fraction_full 0.867 _reflns_Friedel_fraction_max 0.842 _reflns_number_gt 858 _reflns_number_total 869 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-12290.cif _cod_data_source_block a _cod_database_code 7234515 _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 0.030 _shelx_estimated_absorpt_t_max 0.047 _shelx_res_file ; a.res created by SHELXL-2014/7 TITL a in Cmc2(1) CELL 0.71073 5.2804 20.0535 6.9070 90.000 90.000 90.000 ZERR 4.00 0.0002 0.0009 0.0003 0.000 0.000 0.000 LATT -7 SYMM -X, -Y, 0.5+Z SYMM X, -Y, 0.5+Z SYMM -X, Y, Z SFAC O CL SE BA BI UNIT 24 4 8 4 4 TEMP -248.150 L.S. 4 acta BOND size 0.30 0.25 0.20 FMAP 2 PLAN 20 WGHT 0.052900 0.329000 EXTI 0.002552 FVAR 0.05731 BA1 4 0.000000 0.225279 0.048059 10.50000 0.01009 0.00880 = 0.01024 0.00076 0.00000 0.00000 BI1 5 0.000000 0.424534 0.337831 10.50000 0.01699 0.00873 = 0.01311 0.00300 0.00000 0.00000 SE1 3 0.000000 0.030758 0.189323 10.50000 0.01174 0.00473 = 0.00914 0.00083 0.00000 0.00000 SE2 3 0.000000 0.150051 0.560597 10.50000 0.00778 0.00358 = 0.00843 -0.00006 0.00000 0.00000 O1 1 0.247650 0.481636 0.123901 11.00000 0.00866 0.01275 = 0.02147 -0.00154 0.00002 -0.00473 O2 1 0.250713 0.336849 0.217000 11.00000 0.01223 0.01142 = 0.01081 0.00047 0.00432 -0.00059 O3 1 0.000000 0.083436 0.000000 10.50000 0.02561 0.00569 = 0.01085 0.00563 0.00000 0.00000 O4 1 0.000000 0.223697 0.447391 10.50000 0.01502 0.00890 = 0.00720 0.00733 0.00000 0.00000 CL1 2 0.000000 0.646900 0.241727 10.50000 0.02120 0.01707 = 0.02040 -0.00357 0.00000 0.00000 HKLF 4 REM a in Cmc2(1) REM R1 = 0.0211 for 858 Fo > 4sig(Fo) and 0.0216 for all 869 data REM 62 parameters refined using 1 restraints END WGHT 0.0031 16.7902 REM Highest difference peak 1.666, deepest hole -1.771, 1-sigma level 0.273 Q1 1 0.0000 0.2600 0.0959 10.50000 0.05 1.67 Q2 1 0.0000 0.4630 0.3788 10.50000 0.05 1.66 Q3 1 0.0000 0.2663 0.0518 10.50000 0.05 1.66 Q4 1 0.0000 0.4225 0.1781 10.50000 0.05 1.50 Q5 1 0.0000 0.0673 0.1576 10.50000 0.05 1.26 Q6 1 0.0000 0.1191 0.5618 10.50000 0.05 1.24 Q7 1 0.0000 0.3808 0.3429 10.50000 0.05 1.21 Q8 1 0.0942 0.4277 0.4414 11.00000 0.05 1.09 Q9 1 0.0000 0.2290 -0.0783 10.50000 0.05 1.02 Q10 1 0.5000 0.4413 0.0170 10.50000 0.05 0.99 Q11 1 0.0000 0.4285 0.4926 10.50000 0.05 0.98 Q12 1 0.1088 0.4265 0.2419 11.00000 0.05 0.96 Q13 1 0.0801 0.1490 0.4908 11.00000 0.05 0.94 Q14 1 0.0000 0.0403 0.3392 10.50000 0.05 0.91 Q15 1 0.0711 0.2212 0.0470 11.00000 0.05 0.89 Q16 1 0.0000 0.0407 0.2677 10.50000 0.05 0.85 Q17 1 0.0000 0.2373 0.5718 10.50000 0.05 0.84 Q18 1 0.0000 0.6490 0.4203 10.50000 0.05 0.83 Q19 1 0.0000 0.1870 0.5465 10.50000 0.05 0.79 Q20 1 0.0000 0.2846 0.2550 10.50000 0.05 0.79 ; _shelx_res_checksum 1358 _shelx_hkl_file ; 2 0 0 925.73 65.95 2 0 0 922.01 66.00 -2 0 0 930.59 65.95 -2 0 0 1000.00 66.00 4 0 0 800.30 56.15 -4 0 0 794.83 56.12 -4 0 0 796.96 56.33 4 0 0 830.24 56.12 6 0 0 268.48 18.76 -6 0 0 287.24 18.66 6 0 0 279.48 18.60 -6 0 0 224.65 19.00 1 -1 0 6.24 0.53 1 -1 0 7.30 0.52 1 1 0 6.80 0.51 -1 -1 0 5.87 0.53 -1 1 0 7.01 0.52 -1 1 0 8.03 0.55 1 1 0 6.83 0.60 -1 -1 0 6.63 0.62 3 1 0 4.28 0.58 3 -1 0 4.41 0.52 -3 -1 0 5.04 0.83 -3 -1 0 4.72 0.46 3 -1 0 5.01 0.46 -3 1 0 4.56 0.80 -3 1 0 4.44 0.45 3 1 0 4.86 0.44 5 1 0 2.84 0.49 -5 -1 0 2.42 0.93 5 1 0 2.23 0.36 -5 1 0 0.46 0.81 5 -1 0 2.34 0.37 5 -1 0 2.48 0.43 -5 -1 0 2.50 0.49 -5 1 0 2.52 0.36 2 -2 0 1.99 0.26 -2 2 0 1.63 0.30 2 -2 0 1.41 0.22 2 2 0 1.53 0.24 -2 -2 0 2.25 0.42 2 2 0 1.26 0.30 -2 2 0 1.49 0.25 -2 -2 0 1.22 0.25 4 2 0 4.16 0.48 -4 2 0 4.07 0.48 -4 2 0 2.99 0.76 4 -2 0 3.52 0.47 -4 -2 0 3.08 0.42 4 -2 0 2.82 0.52 6 2 0 0.53 0.45 -6 -2 0 0.71 0.38 6 -2 0 1.08 0.39 -6 -2 0 0.49 1.19 -6 2 0 -1.28 1.01 6 2 0 -0.20 0.35 6 -2 0 0.30 0.39 1 -3 0 36.65 2.53 1 3 0 34.79 2.60 1 3 0 34.14 2.51 1 -3 0 34.64 2.48 -1 3 0 34.72 2.49 -1 3 0 36.15 2.53 -1 -3 0 34.66 2.60 -1 -3 0 34.77 2.52 -3 -3 0 21.83 1.87 -3 -3 0 22.58 1.61 3 3 0 21.29 1.58 -3 3 0 21.13 1.59 3 -3 0 21.77 1.59 -3 3 0 20.95 1.86 3 -3 0 21.42 1.61 3 3 0 21.19 1.71 5 3 0 13.93 1.09 -5 -3 0 11.93 1.87 5 -3 0 13.49 1.11 5 3 0 13.15 1.25 -5 3 0 12.73 1.08 -5 -3 0 13.15 1.13 5 -3 0 12.77 1.12 0 4 0 6.37 0.60 0 -4 0 5.38 0.60 2 4 0 0.52 0.16 2 4 0 0.64 0.31 -2 4 0 0.81 0.21 2 -4 0 0.80 0.13 -2 4 0 0.49 0.18 -4 -4 0 2.12 0.38 -4 4 0 2.76 0.69 -4 -4 0 1.74 0.77 4 4 0 1.96 0.51 -4 4 0 3.13 0.48 4 -4 0 2.57 0.48 4 -4 0 2.77 0.44 4 4 0 3.14 0.45 -6 4 0 0.56 0.31 6 -4 0 0.64 0.52 -6 -4 0 1.03 0.42 6 -4 0 0.97 0.37 6 4 0 0.17 0.48 -6 4 0 -0.53 0.94 6 4 0 0.17 0.44 1 5 0 383.58 27.67 -1 5 0 396.75 27.64 1 -5 0 382.40 27.63 -1 5 0 369.86 27.58 1 5 0 409.16 27.62 -1 -5 0 396.32 27.67 -1 5 0 432.86 27.61 -3 -5 0 263.00 18.68 3 -5 0 263.85 18.46 3 5 0 263.10 18.48 -3 5 0 266.34 18.50 3 -5 0 255.74 18.50 -3 -5 0 271.68 18.51 3 5 0 270.89 18.60 -3 5 0 262.59 18.53 5 -5 0 136.41 9.01 -5 5 0 113.78 9.23 -5 -5 0 130.16 9.07 5 5 0 123.75 9.23 5 5 0 132.02 9.02 -5 5 0 133.37 9.02 5 -5 0 125.05 9.05 -5 -5 0 128.22 9.49 0 6 0 74.45 5.14 0 -6 0 71.97 5.07 0 6 0 66.97 5.08 -2 -6 0 223.79 15.78 2 -6 0 225.53 15.59 2 -6 0 219.69 15.67 -2 6 0 221.94 15.67 -2 6 0 226.86 15.61 -2 -6 0 222.35 15.67 2 6 0 225.88 15.75 2 6 0 224.19 15.65 4 -6 0 34.29 2.60 -4 -6 0 35.97 2.63 -4 -6 0 35.92 3.04 4 -6 0 35.21 2.51 -4 6 0 32.34 2.75 4 6 0 35.68 2.56 -4 6 0 35.89 2.59 4 6 0 34.83 2.77 6 -6 0 41.10 2.93 6 6 0 40.10 3.00 -6 6 0 41.37 2.97 6 -6 0 40.54 3.07 6 6 0 37.63 3.15 -6 6 0 39.74 3.60 -1 -7 0 61.59 4.40 1 7 0 64.20 4.36 1 -7 0 62.22 4.37 -1 7 0 58.36 4.27 1 7 0 55.25 4.39 -1 7 0 59.02 4.38 3 7 0 49.40 3.56 -3 7 0 51.55 3.61 -3 7 0 51.60 3.59 3 -7 0 48.70 3.61 3 -7 0 49.15 3.50 -3 -7 0 48.65 3.62 -3 -7 0 47.23 3.85 3 7 0 51.57 3.76 -5 7 0 24.88 2.13 -5 7 0 26.02 1.89 5 7 0 20.93 2.11 5 -7 0 22.55 2.21 5 -7 0 25.69 1.79 5 7 0 23.98 2.10 -5 -7 0 25.17 2.60 0 -8 0 25.71 1.96 0 8 0 24.69 1.99 0 8 0 26.09 2.07 -2 8 0 29.41 2.12 -2 -8 0 29.62 2.38 2 8 0 30.70 2.22 2 -8 0 28.69 2.25 -2 8 0 30.69 2.28 2 8 0 28.62 2.38 4 8 0 10.58 0.97 4 -8 0 10.15 0.83 -4 8 0 11.22 1.04 -4 -8 0 12.19 1.68 4 -8 0 12.45 1.06 -4 8 0 9.66 1.17 4 8 0 9.68 1.33 -6 8 0 5.20 0.77 6 -8 0 5.96 0.61 6 -8 0 5.12 0.82 6 8 0 4.50 0.87 6 8 0 5.95 0.96 1 9 0 143.26 10.46 1 9 0 151.84 10.46 1 9 0 144.33 10.43 -1 -9 0 147.28 10.46 -1 9 0 149.66 10.49 -1 9 0 148.10 10.36 1 -9 0 147.25 10.47 3 -9 0 92.44 6.61 3 9 0 93.64 6.56 3 9 0 92.94 6.75 -3 -9 0 91.33 6.80 -3 9 0 91.58 6.60 5 -9 0 41.57 3.08 5 -9 0 42.68 3.27 -5 9 0 47.24 3.27 -5 -9 0 43.77 3.82 5 9 0 40.91 3.42 -5 9 0 42.39 3.21 5 9 0 44.95 3.20 0 -10 0 106.57 8.18 0 10 0 121.58 8.30 0 10 0 117.97 8.23 -2 10 0 61.56 4.33 -2 -10 0 55.59 4.60 -2 10 0 59.11 4.35 -2 10 0 66.58 4.55 2 10 0 63.80 4.46 2 -10 0 61.01 4.49 4 10 0 40.74 3.08 4 -10 0 41.10 3.17 -4 10 0 44.40 3.18 -4 -10 0 41.98 3.53 6 10 0 17.47 1.84 -6 10 0 15.73 1.49 6 -10 0 17.05 2.35 6 10 0 18.22 1.88 -1 11 0 311.40 23.69 -1 -11 0 347.52 23.68 1 11 0 319.72 23.64 1 11 0 338.35 23.69 -1 11 0 343.50 23.58 1 11 0 345.37 23.68 1 -11 0 353.56 23.70 -3 -11 0 235.44 15.43 3 -11 0 199.61 15.36 -3 11 0 226.62 15.26 3 11 0 209.60 15.29 3 11 0 208.66 15.34 5 -11 0 124.45 8.74 -5 11 0 119.11 8.67 5 11 0 121.61 8.89 5 11 0 121.70 8.64 0 -12 0 88.94 6.58 0 12 0 94.66 6.72 0 12 0 92.84 6.63 -2 12 0 21.40 1.63 2 12 0 20.88 1.83 -2 12 0 19.47 1.56 -2 12 0 21.75 1.94 -2 -12 0 22.79 1.98 2 12 0 20.39 1.98 -4 12 0 30.60 2.48 4 12 0 29.46 2.67 4 12 0 30.86 2.37 4 -12 0 30.58 2.48 -4 -12 0 32.96 2.91 6 12 0 4.29 1.07 -6 12 0 5.33 0.87 -1 -13 0 19.90 1.76 1 13 0 19.34 1.79 1 13 0 19.48 1.82 -1 13 0 20.94 1.65 -1 13 0 17.84 1.86 3 13 0 11.71 1.21 -3 13 0 11.16 1.39 -3 -13 0 12.16 1.64 3 -13 0 13.40 1.33 3 13 0 10.38 1.56 5 -13 0 5.53 0.92 5 13 0 4.43 1.01 -5 13 0 5.38 0.99 5 13 0 6.36 0.98 0 -14 0 312.85 21.39 0 14 0 299.20 21.51 0 14 0 302.62 21.43 2 -14 0 253.06 17.08 2 14 0 231.69 17.04 -2 14 0 220.04 17.07 2 14 0 244.30 17.09 2 14 0 242.61 17.03 -2 14 0 214.59 16.82 -2 14 0 265.65 16.88 -2 -14 0 254.20 17.10 4 14 0 124.51 9.06 4 -14 0 133.46 9.08 4 14 0 115.83 9.16 -4 14 0 123.66 9.05 4 14 0 125.10 8.95 -4 -14 0 130.57 9.33 -1 15 0 339.90 23.54 1 15 0 319.14 23.47 -1 15 0 349.96 23.37 1 15 0 348.62 23.47 1 15 0 328.71 23.47 -1 -15 0 312.34 23.41 3 15 0 204.31 14.50 -3 15 0 199.50 14.60 3 15 0 191.61 14.55 -3 -15 0 210.44 14.70 3 15 0 220.27 14.73 3 -15 0 203.36 14.57 -5 15 0 102.97 7.60 5 15 0 100.07 7.63 5 15 0 105.57 7.52 5 -15 0 112.45 7.68 5 15 0 100.15 7.79 0 -16 0 189.52 13.66 0 16 0 194.62 13.82 0 16 0 196.68 13.73 2 16 0 105.17 7.30 -2 16 0 92.63 7.31 -2 16 0 86.74 6.98 2 16 0 100.35 7.24 -2 -16 0 100.17 7.26 -2 16 0 114.81 7.06 2 16 0 92.37 7.20 4 16 0 86.48 6.36 -4 16 0 87.61 6.50 4 16 0 84.83 6.59 4 -16 0 92.59 6.49 4 16 0 84.58 6.46 -1 -17 0 3.58 0.71 1 17 0 3.75 0.84 -1 17 0 3.46 0.82 -1 17 0 3.50 0.67 1 17 0 2.97 0.72 1 17 0 3.56 0.78 -3 -17 0 2.24 0.82 3 17 0 1.65 0.75 3 17 0 2.32 0.69 -3 17 0 1.40 0.76 3 17 0 1.98 0.65 5 17 0 0.76 0.94 5 17 0 1.95 0.80 -5 17 0 -0.30 0.76 0 18 0 32.88 3.44 0 -18 0 34.89 2.65 0 18 0 34.27 2.76 -2 18 0 33.24 3.09 -2 18 0 31.10 2.63 2 18 0 36.07 2.98 -2 -18 0 35.34 2.97 2 18 0 39.45 3.04 2 18 0 33.29 3.32 -2 18 0 41.61 2.75 4 18 0 14.61 1.61 4 18 0 12.87 1.85 4 18 0 14.49 1.64 -4 18 0 10.99 1.75 1 19 0 33.27 2.87 1 19 0 34.03 2.84 1 19 0 36.09 2.91 -1 -19 0 34.25 2.77 -1 19 0 32.48 2.94 -1 19 0 34.55 2.71 3 19 0 21.84 2.23 3 19 0 21.24 2.12 -3 19 0 18.63 2.23 3 19 0 23.90 2.09 0 20 0 212.71 14.87 0 20 0 208.70 14.72 0 -20 0 200.89 14.64 2 20 0 144.09 10.13 2 20 0 131.17 10.10 -2 20 0 142.78 10.25 -2 -20 0 141.66 10.10 2 20 0 137.88 10.11 4 20 0 93.87 6.97 -4 20 0 86.59 7.06 4 20 0 99.88 7.12 -1 21 0 38.56 2.83 -1 -21 0 30.47 2.81 1 21 0 37.76 3.39 1 21 0 31.89 2.95 -1 21 0 36.65 3.09 1 21 0 35.40 3.04 -3 21 0 22.99 2.50 3 21 0 22.55 2.26 3 21 0 25.49 2.41 0 -22 0 8.36 1.17 0 22 0 7.69 1.24 0 22 0 9.14 1.49 -2 22 0 1.01 0.58 -2 22 0 0.28 0.86 2 22 0 1.56 0.72 2 22 0 0.01 0.75 -2 22 0 1.94 0.41 1 23 0 -0.07 0.67 -1 23 0 0.30 0.59 1 23 0 -0.16 0.65 -1 -23 0 -0.33 0.66 -1 23 0 0.66 0.74 3 23 0 1.27 0.77 -3 23 0 0.60 0.98 3 23 0 0.10 0.93 0 24 0 22.28 2.32 0 24 0 24.10 2.14 0 -24 0 20.95 2.01 2 24 0 20.93 2.19 2 24 0 18.31 2.12 -2 24 0 21.27 2.18 -2 24 0 19.57 2.39 1 25 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1 126.54 8.52 0 2 -1 116.68 8.52 0 -2 1 123.58 8.51 0 -2 -1 121.80 8.51 2 2 -1 39.32 2.76 -2 -2 -1 37.57 2.91 2 2 -1 37.55 2.67 -2 -2 -1 37.62 2.71 -2 2 -1 37.79 2.72 2 -2 -1 40.43 2.72 -2 2 -1 34.13 2.76 2 -2 -1 39.28 2.71 4 2 -1 48.11 3.26 4 -2 1 48.40 3.34 4 -2 1 45.26 3.32 -4 2 1 46.83 3.52 -4 2 1 45.48 3.26 -4 -2 -1 45.01 3.33 4 2 -1 45.85 3.41 -4 -2 1 46.80 3.57 4 2 1 44.98 3.41 4 2 1 45.89 3.32 -4 -2 1 43.90 3.29 -4 2 -1 45.51 3.33 4 -2 -1 45.10 3.28 4 -2 -1 47.53 3.35 6 -2 1 13.94 1.28 6 -2 1 14.27 1.16 -6 -2 -1 11.48 1.21 -6 2 1 9.52 1.89 -6 2 -1 9.93 1.80 -6 -2 1 13.81 2.07 -6 2 -1 10.56 1.16 6 2 1 13.36 1.29 6 2 1 15.24 1.28 1 3 -1 291.60 21.88 1 -3 1 362.65 21.96 -1 -3 -1 349.87 21.87 -1 3 1 333.00 21.91 1 3 -1 276.45 21.88 -1 3 1 299.71 21.89 -1 -3 1 321.83 21.89 1 3 1 288.33 21.93 -1 3 -1 305.98 21.88 1 -3 -1 305.94 21.89 3 -3 1 229.01 14.86 -3 3 1 216.60 14.80 -3 -3 -1 196.21 14.84 3 -3 1 223.29 14.82 3 3 -1 196.01 14.79 3 3 -1 200.57 14.90 -3 3 1 232.84 14.91 -3 3 -1 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7 62.12 4.61 -1 -1 7 60.62 4.55 1 1 7 62.30 4.61 1 -1 -7 64.87 4.68 1 -1 -7 66.38 4.54 3 1 -7 45.99 3.58 3 -1 7 46.75 3.73 3 -1 7 44.64 3.48 -3 -1 -7 47.48 3.56 3 1 -7 47.70 3.34 -3 1 7 46.20 3.34 -3 -1 7 46.05 3.36 3 -1 -7 47.53 3.58 -3 1 -7 46.53 3.56 3 1 7 45.28 3.51 3 1 7 45.72 3.73 0 2 -7 57.00 4.72 0 -2 7 68.79 4.71 0 2 7 64.13 4.66 0 2 7 64.38 4.71 0 -2 7 64.98 4.66 -2 2 7 44.53 3.26 2 2 -7 44.29 3.21 2 2 -7 43.50 3.42 2 -2 7 43.26 3.30 -2 -2 -7 44.96 3.36 2 -2 7 44.48 3.43 2 -2 -7 43.63 3.24 2 2 7 43.29 3.45 2 2 7 44.80 3.36 -2 2 -7 43.88 3.37 -2 -2 7 44.83 3.28 2 -2 -7 43.58 3.40 4 2 -7 29.25 2.68 4 -2 7 37.41 2.88 4 -2 7 34.71 3.45 -4 -2 -7 32.90 2.68 4 -2 -7 30.39 2.65 -4 2 -7 30.79 2.67 4 2 7 31.64 3.09 -1 -3 -7 14.86 1.38 1 3 -7 14.10 1.50 -1 3 7 14.93 1.33 1 -3 7 15.04 1.41 1 -3 7 15.95 1.39 1 3 -7 15.02 1.30 -1 3 7 14.83 1.50 1 3 7 15.30 1.50 1 -3 -7 15.52 1.32 1 3 7 15.45 1.43 -1 -3 7 16.40 1.34 -1 3 -7 15.65 1.41 1 3 7 15.51 1.48 -1 -3 7 15.06 1.46 3 3 -7 10.99 1.33 3 -3 7 11.44 1.18 3 3 -7 11.01 0.94 -3 3 7 12.52 0.98 -3 -3 -7 11.41 1.28 3 3 7 10.89 1.56 3 3 7 8.85 1.30 -3 3 -7 11.83 1.32 -3 -3 7 10.25 1.03 3 -3 -7 12.54 1.30 0 4 -7 34.08 2.70 0 4 -7 35.48 2.86 0 4 7 33.39 2.72 0 4 7 35.29 2.65 0 -4 7 34.83 2.68 0 -4 7 34.96 2.66 0 -4 -7 34.67 2.70 2 -4 7 45.48 3.32 2 -4 7 47.50 3.47 -2 -4 -7 39.67 3.37 -2 4 7 49.75 3.29 2 4 -7 41.41 3.46 2 4 -7 41.09 3.24 -2 4 -7 41.95 3.41 -2 -4 7 49.39 3.32 2 -4 -7 43.39 3.42 2 -4 -7 42.65 3.30 2 4 7 44.94 3.54 2 4 7 47.79 3.44 4 4 -7 19.31 2.03 4 -4 7 21.84 2.32 -4 -4 -7 23.47 1.99 4 4 7 19.25 2.49 -4 4 -7 20.40 2.02 4 -4 -7 21.60 1.95 1 -5 7 187.41 13.36 -1 -5 -7 180.05 13.34 -1 5 7 192.17 13.31 1 5 -7 188.50 13.30 1 -5 7 200.10 13.33 1 5 -7 191.98 13.44 1 5 7 183.80 13.39 1 5 7 195.91 13.38 -1 5 -7 182.52 13.36 -1 -5 7 185.17 13.36 -1 -5 7 202.76 13.35 1 -5 -7 181.18 13.31 1 5 7 183.58 13.43 -3 -5 -7 140.35 10.21 3 -5 7 144.90 10.09 3 5 -7 138.32 10.28 3 -5 7 144.70 10.27 3 5 -7 136.97 10.01 3 5 7 154.15 10.45 3 -5 -7 142.33 10.23 -3 5 -7 141.21 10.25 0 -6 7 61.23 4.55 0 -6 7 63.08 4.55 0 -6 -7 59.38 4.54 0 6 -7 60.59 4.55 0 6 -7 64.07 4.64 0 6 7 64.05 4.55 -2 -6 -7 39.50 3.18 2 6 -7 44.76 3.34 2 -6 7 41.89 3.12 -2 6 7 41.98 3.08 2 6 -7 41.62 3.07 2 6 7 40.46 3.35 -2 6 -7 41.72 3.25 -2 -6 7 41.81 3.13 2 -6 -7 41.66 3.15 4 6 7 35.77 3.41 -1 -7 -7 2.06 0.48 1 7 -7 2.86 0.65 -1 7 7 2.25 0.45 1 7 -7 1.81 0.45 1 -7 7 2.28 0.50 -1 7 -7 2.27 0.56 -1 -7 7 2.56 0.48 1 7 7 2.11 0.65 1 7 7 1.61 0.49 1 -7 -7 2.71 0.52 -1 -7 7 1.98 0.57 3 7 -7 2.83 0.79 3 7 -7 2.82 0.53 3 -7 7 1.40 0.75 -3 -7 -7 1.81 0.58 3 -7 7 2.03 0.49 3 7 7 1.89 0.91 -3 7 -7 2.30 0.66 0 8 -7 1.18 0.45 0 8 7 0.29 0.40 0 -8 7 0.80 0.49 0 8 -7 1.86 0.62 2 -8 7 2.61 0.51 -2 8 7 2.13 0.43 2 8 -7 0.65 0.64 2 8 7 2.31 0.76 -2 -8 7 2.39 0.53 1 9 -7 22.08 1.87 1 9 -7 21.45 2.07 -1 -9 -7 20.48 1.90 1 -9 -7 21.59 1.92 -1 -9 7 29.51 1.94 -1 9 -7 21.00 1.97 -3 -9 -7 15.83 1.60 3 9 -7 15.05 1.84 3 9 -7 15.94 1.31 -3 9 -7 15.13 1.71 0 -10 7 248.17 17.07 0 10 7 247.81 17.20 0 10 7 239.22 17.10 0 10 -7 233.79 17.11 0 -10 7 237.63 17.11 0 -10 -7 234.94 17.11 0 10 -7 255.82 17.20 2 -10 7 175.21 12.26 -2 10 7 175.07 12.30 2 10 -7 184.83 12.54 2 10 -7 171.38 12.29 -2 -10 -7 167.68 12.39 -2 -10 7 174.81 12.38 -2 10 -7 168.99 12.45 2 10 7 175.41 12.57 1 11 -7 1.91 0.56 1 -11 7 1.22 0.54 1 11 -7 3.16 0.78 -1 -11 -7 2.61 0.56 -1 11 7 1.22 0.60 -1 11 -7 2.37 0.69 1 -11 -7 2.61 0.61 -1 11 -7 2.06 0.63 -3 -11 -7 1.80 0.59 3 11 -7 1.67 0.48 3 11 -7 1.71 0.92 -3 11 -7 2.27 0.79 3 11 7 -0.11 1.03 0 12 -7 22.46 2.27 0 -12 -7 23.53 2.23 0 12 -7 28.09 2.33 0 12 7 28.31 2.32 0 -12 7 28.92 2.19 2 12 -7 12.59 1.70 2 12 -7 11.30 1.52 -2 -12 -7 12.53 1.42 -2 12 7 11.76 1.23 -2 -12 7 13.68 1.42 -2 12 -7 10.96 1.56 2 12 7 13.37 1.75 -1 -13 -7 0.84 0.50 1 -13 7 0.75 0.51 1 13 -7 0.77 0.58 -1 13 7 0.53 0.46 -1 13 7 0.16 0.58 1 13 -7 1.65 0.78 1 13 7 0.89 0.70 -1 -13 7 0.50 0.55 -1 13 -7 1.01 0.65 -1 13 -7 1.08 0.69 0 -14 7 5.31 0.81 0 14 7 4.59 0.88 2 14 -7 0.32 0.59 -2 14 7 1.66 0.73 2 14 -7 0.03 0.87 -2 -14 -7 0.21 0.56 -2 14 -7 0.74 0.78 -2 -14 7 1.97 1.11 2 14 7 1.46 0.93 1 15 -7 48.84 3.95 1 15 -7 55.07 4.15 -1 -15 -7 50.52 3.95 -1 15 7 48.86 3.99 -1 15 -7 51.32 4.11 1 15 7 47.94 4.10 -1 15 -7 50.56 4.11 0 16 -7 103.32 6.97 0 16 7 94.56 7.03 0 16 -7 90.64 7.00 0 -16 7 86.45 6.78 0 0 -8 128.63 8.48 0 0 8 108.44 8.47 -2 0 8 104.79 8.93 2 0 -8 134.25 8.94 2 0 -8 132.82 9.13 -2 0 -8 132.50 9.06 1 1 -8 44.55 3.48 -1 -1 -8 42.17 3.34 1 1 -8 44.11 3.28 1 -1 -8 44.10 3.29 -1 1 -8 44.77 3.36 3 1 -8 31.08 2.68 -3 -1 -8 29.75 2.61 -3 1 -8 32.52 2.63 3 -1 -8 30.17 2.68 0 2 -8 36.51 3.22 0 -2 8 49.75 3.30 0 -2 -8 37.64 3.23 0 2 8 49.26 3.32 -2 2 8 48.38 3.35 2 2 -8 41.89 3.26 2 -2 8 49.10 3.54 2 2 -8 40.72 3.50 -2 -2 -8 39.27 3.40 -2 -2 8 51.65 3.42 2 2 8 51.58 3.61 2 -2 -8 39.33 3.27 -2 2 -8 40.02 3.40 2 -2 -8 41.71 3.46 1 3 -8 10.05 1.06 -1 3 8 8.77 1.08 1 3 -8 10.26 1.35 -1 -3 -8 9.79 1.14 1 3 8 9.30 1.29 -1 -3 8 9.35 1.08 -1 3 -8 11.89 1.20 1 -3 -8 12.35 1.11 3 -3 8 9.47 1.35 3 -3 8 7.79 1.33 3 3 -8 9.46 1.42 3 3 8 7.43 1.35 0 -4 -8 23.68 2.13 0 4 8 29.02 2.19 0 4 -8 23.57 2.13 0 -4 8 30.19 2.18 2 4 -8 21.19 1.98 -2 -4 -8 17.10 1.77 2 4 -8 19.17 1.61 -2 4 -8 19.84 1.84 2 -4 -8 20.73 1.72 -1 -5 -8 47.11 3.46 1 5 -8 51.18 3.65 1 5 -8 48.52 3.40 1 5 8 37.17 3.52 -1 -5 8 36.37 3.39 -1 5 -8 48.54 3.50 1 -5 -8 48.79 3.43 0 6 -8 17.38 1.81 0 6 -8 18.52 1.64 0 -6 -8 18.32 1.63 2 -6 8 22.31 2.06 2 -6 8 22.72 1.85 2 6 -8 22.43 2.13 2 6 -8 21.61 1.76 -2 -6 -8 20.74 1.93 -2 6 -8 20.46 1.99 2 -6 -8 19.99 1.90 2 6 8 21.67 2.20 -1 7 8 70.29 5.06 1 7 -8 67.76 5.05 1 7 -8 68.87 5.25 -1 -7 -8 64.94 5.11 1 -7 8 68.55 5.06 1 7 8 72.84 5.26 -1 7 -8 67.31 5.14 1 -7 -8 68.18 5.09 -1 -7 8 73.63 5.10 0 8 -8 34.98 2.83 0 8 8 38.49 2.83 0 -8 -8 30.01 2.63 0 8 -8 30.18 2.63 2 8 -8 23.15 1.93 -2 -8 -8 21.96 2.08 2 8 -8 24.84 2.31 -2 8 -8 23.26 2.17 -1 -9 -8 4.50 0.75 1 9 -8 5.37 0.97 1 9 -8 4.78 0.72 1 -9 -8 6.18 1.04 1 9 8 3.10 0.91 -1 9 -8 4.44 0.79 0 10 8 7.16 1.23 0 10 -8 5.23 1.07 0 -10 -8 5.72 1.07 0 10 -8 7.29 1.32 1 -11 8 55.45 4.99 1 11 -8 69.61 4.91 1 11 -8 78.22 5.19 -1 -11 -8 74.19 5.01 -1 11 8 56.11 5.02 1 -11 -8 68.28 4.96 1 11 8 54.97 5.07 -1 11 -8 69.76 5.02 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 97225 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, z+1/2' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.0000 0.22528(5) 0.04806(14) 0.0097(3) Uani 1 2 d S T P . . Bi1 Bi 0.0000 0.42453(3) 0.33783(11) 0.0129(2) Uani 1 2 d S T P . . Se1 Se 0.0000 0.03076(7) 0.1893(2) 0.0085(4) Uani 1 2 d S T P . . Se2 Se 0.0000 0.15005(7) 0.5606(3) 0.0066(3) Uani 1 2 d S T P . . O1 O 0.2477(13) 0.4816(4) 0.1239(15) 0.0143(16) Uani 1 1 d . . . . . O2 O 0.2507(14) 0.3368(5) 0.2170(13) 0.0115(16) Uani 1 1 d . . . . . O3 O 0.0000 0.0834(6) 0.000(2) 0.014(3) Uani 1 2 d S T P . . O4 O 0.0000 0.2237(6) 0.4474(19) 0.010(2) Uani 1 2 d S T P . . Cl1 Cl 0.0000 0.6469(2) 0.2417(7) 0.0196(9) Uani 1 2 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.0101(4) 0.0088(5) 0.0102(4) 0.0008(4) 0.000 0.000 Bi1 0.0170(3) 0.0087(3) 0.0131(3) 0.0030(2) 0.000 0.000 Se1 0.0117(7) 0.0047(7) 0.0091(7) 0.0008(6) 0.000 0.000 Se2 0.0078(6) 0.0036(7) 0.0084(6) -0.0001(5) 0.000 0.000 O1 0.009(3) 0.013(4) 0.021(4) -0.002(4) 0.000(3) -0.005(3) O2 0.012(4) 0.011(4) 0.011(4) 0.000(3) 0.004(3) -0.001(3) O3 0.026(6) 0.006(6) 0.011(6) 0.006(4) 0.000 0.000 O4 0.015(5) 0.009(6) 0.007(6) 0.007(4) 0.000 0.000 Cl1 0.0212(19) 0.017(2) 0.020(2) -0.0036(17) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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' Bi Bi -4.1077 10.2566 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O4 Ba1 O2 66.4(3) . . O4 Ba1 O2 66.4(3) . 4 O2 Ba1 O2 55.4(3) . 4 O4 Ba1 O3 96.0(4) . . O2 Ba1 O3 145.8(2) . . O2 Ba1 O3 145.8(2) 4 . O4 Ba1 O4 104.0(3) . 6_554 O2 Ba1 O4 53.2(3) . 6_554 O2 Ba1 O4 104.1(3) 4 6_554 O3 Ba1 O4 108.7(2) . 6_554 O4 Ba1 O4 104.0(3) . 6_454 O2 Ba1 O4 104.1(3) . 6_454 O2 Ba1 O4 53.2(3) 4 6_454 O3 Ba1 O4 108.7(2) . 6_454 O4 Ba1 O4 129.8(5) 6_554 6_454 O4 Ba1 O2 141.1(2) . 7_454 O2 Ba1 O2 150.0(3) . 7_454 O2 Ba1 O2 116.53(18) 4 7_454 O3 Ba1 O2 59.0(3) . 7_454 O4 Ba1 O2 111.8(3) 6_554 7_454 O4 Ba1 O2 63.5(3) 6_454 7_454 O4 Ba1 O2 141.1(2) . 6_554 O2 Ba1 O2 116.52(18) . 6_554 O2 Ba1 O2 150.0(3) 4 6_554 O3 Ba1 O2 59.0(3) . 6_554 O4 Ba1 O2 63.5(3) 6_554 6_554 O4 Ba1 O2 111.8(3) 6_454 6_554 O2 Ba1 O2 53.6(3) 7_454 6_554 O4 Ba1 Cl1 130.2(3) . 2_564 O2 Ba1 Cl1 69.8(2) . 2_564 O2 Ba1 Cl1 69.8(2) 4 2_564 O3 Ba1 Cl1 133.8(3) . 2_564 O4 Ba1 Cl1 65.0(2) 6_554 2_564 O4 Ba1 Cl1 65.0(2) 6_454 2_564 O2 Ba1 Cl1 80.2(2) 7_454 2_564 O2 Ba1 Cl1 80.2(2) 6_554 2_564 O4 Ba1 Cl1 66.14(15) . 5_445 O2 Ba1 Cl1 124.81(18) . 5_445 O2 Ba1 Cl1 80.72(19) 4 5_445 O3 Ba1 Cl1 65.19(15) . 5_445 O4 Ba1 Cl1 166.7(3) 6_554 5_445 O4 Ba1 Cl1 63.0(2) 6_454 5_445 O2 Ba1 Cl1 75.94(19) 7_454 5_445 O2 Ba1 Cl1 117.90(19) 6_554 5_445 Cl1 Ba1 Cl1 128.01(7) 2_564 5_445 O4 Ba1 Cl1 66.14(15) . 5_545 O2 Ba1 Cl1 80.72(19) . 5_545 O2 Ba1 Cl1 124.81(18) 4 5_545 O3 Ba1 Cl1 65.19(15) . 5_545 O4 Ba1 Cl1 63.0(2) 6_554 5_545 O4 Ba1 Cl1 166.7(3) 6_454 5_545 O2 Ba1 Cl1 117.90(19) 7_454 5_545 O2 Ba1 Cl1 75.94(19) 6_554 5_545 Cl1 Ba1 Cl1 128.01(7) 2_564 5_545 Cl1 Ba1 Cl1 103.97(14) 5_445 5_545 O4 Ba1 Se2 89.09(17) . 6_554 O2 Ba1 Se2 27.54(16) . 6_554 O2 Ba1 Se2 77.75(17) 4 6_554 O3 Ba1 Se2 133.28(3) . 6_554 O4 Ba1 Se2 26.8(2) 6_554 6_554 O4 Ba1 Se2 114.9(2) 6_454 6_554 O2 Ba1 Se2 129.77(18) 7_454 6_554 O2 Ba1 Se2 89.12(17) 6_554 6_554 Cl1 Ba1 Se2 59.00(6) 2_564 6_554 Cl1 Ba1 Se2 152.23(9) 5_445 6_554 Cl1 Ba1 Se2 74.99(7) 5_545 6_554 O1 Bi1 O1 69.9(4) . 4 O1 Bi1 O2 117.9(3) . 4 O1 Bi1 O2 79.8(3) 4 4 O1 Bi1 O2 79.8(3) . . O1 Bi1 O2 117.9(3) 4 . O2 Bi1 O2 68.4(4) 4 . O1 Bi1 Ba1 158.6(2) . 6_455 O1 Bi1 Ba1 102.7(2) 4 6_455 O2 Bi1 Ba1 40.9(2) 4 6_455 O2 Bi1 Ba1 86.7(2) . 6_455 O1 Bi1 Ba1 102.7(2) . 6 O1 Bi1 Ba1 158.6(2) 4 6 O2 Bi1 Ba1 86.7(2) 4 6 O2 Bi1 Ba1 40.9(2) . 6 Ba1 Bi1 Ba1 76.705(19) 6_455 6 O3 Se1 O1 99.0(4) . 5_445 O3 Se1 O1 99.0(4) . 8_545 O1 Se1 O1 101.8(6) 5_445 8_545 O4 Se2 O2 99.1(4) . 6 O4 Se2 O2 99.1(4) . 7_455 O2 Se2 O2 99.6(6) 6 7_455 O4 Se2 Ba1 51.78(18) . 6 O2 Se2 Ba1 49.9(3) 6 6 O2 Se2 Ba1 117.7(3) 7_455 6 O4 Se2 Ba1 51.78(18) . 6_455 O2 Se2 Ba1 117.7(3) 6 6_455 O2 Se2 Ba1 49.9(3) 7_455 6_455 Ba1 Se2 Ba1 93.09(4) 6 6_455 O4 Se2 Ba1 93.8(5) . 1_556 O2 Se2 Ba1 50.6(3) 6 1_556 O2 Se2 Ba1 50.6(3) 7_455 1_556 Ba1 Se2 Ba1 74.97(3) 6 1_556 Ba1 Se2 Ba1 74.97(3) 6_455 1_556 Se1 O1 Bi1 124.2(5) 5 . Se2 O2 Bi1 122.5(5) 6_554 . Se2 O2 Ba1 102.6(4) 6_554 . Bi1 O2 Ba1 118.1(3) . . Se2 O2 Ba1 102.2(3) 6_554 6 Bi1 O2 Ba1 107.1(3) . 6 Ba1 O2 Ba1 101.3(3) . 6 Se1 O3 Ba1 122.3(7) . . Se2 O4 Ba1 118.6(6) . . Se2 O4 Ba1 101.5(3) . 6 Ba1 O4 Ba1 103.6(3) . 6 Se2 O4 Ba1 101.5(3) . 6_455 Ba1 O4 Ba1 103.6(3) . 6_455 Ba1 O4 Ba1 129.8(5) 6 6_455 Ba1 Cl1 Ba1 83.82(9) 2_565 5 Ba1 Cl1 Ba1 83.82(9) 2_565 5_455 Ba1 Cl1 Ba1 103.97(14) 5 5_455 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ba1 O4 2.758(13) . Ba1 O2 2.850(9) . Ba1 O2 2.850(9) 4 Ba1 O3 2.864(13) . Ba1 O4 2.916(6) 6_554 Ba1 O4 2.916(6) 6_454 Ba1 O2 2.918(9) 7_454 Ba1 O2 2.918(9) 6_554 Ba1 Cl1 3.324(5) 2_564 Ba1 Cl1 3.351(3) 5_445 Ba1 Cl1 3.351(3) 5_545 Ba1 Se2 3.6371(11) 6_554 Bi1 O1 2.281(9) . Bi1 O1 2.281(9) 4 Bi1 O2 2.354(9) 4 Bi1 O2 2.354(9) . Bi1 Ba1 4.2550(9) 6_455 Bi1 Ba1 4.2550(9) 6 Se1 O3 1.681(13) . Se1 O1 1.718(7) 5_445 Se1 O1 1.718(7) 8_545 Se2 O4 1.671(11) . Se2 O2 1.723(8) 6 Se2 O2 1.723(8) 7_455 Se2 Ba1 3.6371(11) 6 Se2 Ba1 3.6371(11) 6_455 Se2 Ba1 3.689(2) 1_556 O1 Se1 1.718(7) 5 O2 Se2 1.723(8) 6_554 O2 Ba1 2.918(9) 6 O4 Ba1 2.916(5) 6 O4 Ba1 2.916(5) 6_455 Cl1 Ba1 3.324(5) 2_565 Cl1 Ba1 3.351(3) 5 Cl1 Ba1 3.351(3) 5_455