#------------------------------------------------------------------------------ #$Date: 2019-10-29 22:30:56 +0100 (Tue, 29 Oct 2019) $ #$Revision: 220443 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/30/4003024.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_4003024 loop_ _publ_author_name 'Wu, Ziyan' 'Zhang, Qiqi' 'Li, Binghan' 'Shi, Zhifang' 'Xu, Kaimin' 'Chen, Yi' 'Ning, Zhijun' 'Mi, Qixi' _publ_section_title ; Stabilizing the CsSnCl3 Perovskite Lattice by B-Site Substitution for Enhanced Light Emission ; _journal_issue 14 _journal_name_full 'Chemistry of Materials' _journal_page_first 4999 _journal_paper_doi 10.1021/acs.chemmater.9b00433 _journal_volume 31 _journal_year 2019 _chemical_formula_moiety '2(Cl1.5 Cs0.5 In0.03 Sn0.45)' _chemical_formula_sum 'Cl3 Cs In0.07 Sn0.9' _chemical_formula_weight 353.77 _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_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_date 2019-01-13 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 5.5592(9) _cell_length_b 5.5592(9) _cell_length_c 5.5592(9) _cell_measurement_reflns_used 509 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 26.874 _cell_measurement_theta_min 3.665 _cell_volume 171.81(5) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 298.03 _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0267 _diffrn_reflns_av_unetI/netI 0.0153 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 759 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.873 _diffrn_reflns_theta_min 3.665 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 9.831 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 3.419 _exptl_crystal_description irregular _exptl_crystal_F_000 154 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.287 _refine_diff_density_min -0.343 _refine_diff_density_rms 0.062 _refine_ls_extinction_coef 0.082(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_goodness_of_fit_ref 1.310 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 6 _refine_ls_number_reflns 59 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.310 _refine_ls_R_factor_all 0.0162 _refine_ls_R_factor_gt 0.0162 _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^)+0.1705P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0342 _refine_ls_wR_factor_ref 0.0342 _reflns_Friedel_coverage 0.000 _reflns_number_gt 59 _reflns_number_total 59 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cm9b00433_si_003.cif _cod_data_source_block mo_2_mqx_98_298k_0m _cod_original_cell_volume 171.81(8) _cod_original_formula_sum 'Cl3 Cs In0.07 Sn0.90' _cod_database_code 4003024 _shelx_shelxl_version_number 2016/6 _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_max 0.440 _shelx_estimated_absorpt_t_min 0.440 _olex2_refinement_description ; 1. Uiso/Uaniso restraints and constraints Uiso(Sn2) = Uiso(In) 2. Others Fixed Sof: Sn2(0.01875) In(0.0014) ; _shelx_res_file ; TITL mo_2_MQX_98_298K_0m in Pm-3m #221 mo_2_mqx_98_298k_0m.res created by SHELXL-2016/6 at 21:46:36 on 13-Jan-2019 REM reset to Pm-3m #221 CELL 0.71073 5.5592 5.5592 5.5592 90 90 90 ZERR 1 0.0009 0.0009 0.0009 0 0 0 LATT 1 SYMM -Y,+X,+Z SYMM -X,-Y,+Z SYMM +Y,-X,+Z SYMM +X,-Z,+Y SYMM +X,-Y,-Z SYMM +X,+Z,-Y SYMM +Z,+Y,-X SYMM -X,+Y,-Z SYMM -Z,+Y,+X SYMM +Z,+X,+Y SYMM +Y,+Z,+X SYMM -Y,-Z,+X SYMM +Z,-X,-Y SYMM -Y,+Z,-X SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,-Z,-X SYMM +Y,+X,-Z SYMM -Y,-X,-Z SYMM -X,+Z,+Y SYMM -X,-Z,-Y SYMM +Z,-Y,+X SYMM -Z,-Y,-X SFAC Cl Sn In Cs UNIT 3 0.9 0.067 1 EADP Sn2 In L.S. 4 0 0 PLAN 20 SIZE 0.1 0.1 0.1 TEMP 24.88 fmap 2 53 acta REM REM REM WGHT 0.000000 0.170500 EXTI 0.082247 FVAR 0.48254 CS1 4 0.000000 0.000000 0.000000 10.02083 0.08600 0.08600 = 0.08600 0.00000 0.00000 0.00000 PART 1 SN2 2 0.500000 0.500000 0.500000 10.01875 0.03450 PART 0 CL1 1 0.000000 0.500000 0.500000 10.06250 0.10301 0.15602 = 0.15602 0.00000 0.00000 0.00000 PART 2 IN 3 0.500000 0.500000 0.500000 10.00140 0.03450 HKLF 4 REM mo_2_MQX_98_298K_0m in Pm-3m #221 REM R1 = 0.0162 for 59 Fo > 4sig(Fo) and 0.0162 for all 59 data REM 6 parameters refined using 0 restraints END WGHT 0.0000 0.1705 REM Highest difference peak 0.287, deepest hole -0.343, 1-sigma level 0.062 Q1 1 0.6581 0.5000 0.5000 10.12500 0.05 0.29 Q2 1 0.0000 0.6973 0.5000 10.25000 0.05 0.27 Q3 1 0.1416 0.0000 0.0000 10.12500 0.05 0.22 Q4 1 0.0000 -0.5000 0.0000 10.06250 0.05 0.22 Q5 1 0.0682 0.7015 0.5000 10.50000 0.05 0.22 Q6 1 -0.2125 0.5000 0.2125 10.25000 0.05 0.14 Q7 1 0.3693 0.2799 0.5000 10.50000 0.05 0.14 Q8 1 -0.2219 0.3717 0.5000 10.50000 0.05 0.13 Q9 1 0.4426 0.0000 0.0000 10.12500 0.05 0.12 Q10 1 0.2048 0.6798 0.3667 11.00000 0.05 0.08 Q11 1 0.1370 0.6025 0.6583 11.00000 0.05 0.08 Q12 1 0.0000 0.7394 0.6521 10.50000 0.05 0.07 Q13 1 0.0000 -0.1994 0.1994 10.25000 0.05 0.06 Q14 1 0.1514 0.0000 -0.2430 10.50000 0.05 0.04 Q15 1 0.6413 0.3587 0.3587 10.16667 0.05 0.04 Q16 1 0.1491 -0.1491 -0.3044 10.50000 0.05 0.04 Q17 1 -0.0950 0.7084 0.2170 11.00000 0.05 0.03 Q18 1 0.0000 0.0000 -0.3173 10.12500 0.05 0.03 Q19 1 -0.1372 -0.1372 -0.1372 10.16667 0.05 0.01 ; _shelx_res_checksum 54099 _shelx_hkl_file ; -1 0 0 20.05 0.74 0 0 -1 20.09 0.73 0 0 1 19.76 0.73 1 0 0 19.88 0.73 0 -1 -1 861.76 25.13 -1 -1 -1 230.86 6.86 1 -1 1 226.96 6.87 -1 1 -1 227.66 6.87 1 1 1 227.72 6.85 2 1 0 19.63 0.75 2 -1 0 19.84 0.99 1 0 -2 18.50 0.86 1 0 2 19.23 0.92 -1 0 -2 19.55 0.93 -1 0 2 18.12 0.89 -2 -1 0 18.60 0.79 2 0 1 18.48 0.91 0 1 2 18.61 0.97 2 0 -1 18.94 0.86 0 -1 2 20.29 0.83 0 1 -2 19.45 0.79 0 -1 -2 18.64 0.98 -2 0 -1 19.61 0.95 -2 -1 -1 669.41 19.72 2 -1 1 682.92 19.82 -1 -2 -1 662.71 19.77 -1 -1 -2 672.65 19.81 1 -2 1 662.05 19.77 1 -1 2 701.19 19.76 -2 1 -1 679.37 19.83 1 -1 -2 669.90 19.92 -1 1 -2 653.31 19.72 1 1 2 686.12 19.80 -1 -1 2 665.80 19.54 2 1 1 660.96 19.69 -2 -2 0 971.42 28.44 -2 0 -2 1000.00 28.72 0 -2 -2 975.59 28.87 0 -2 2 991.12 28.48 2 -2 0 964.51 28.84 2 0 -2 952.78 28.58 2 0 -2 980.84 28.60 2 0 2 998.66 28.71 -2 -2 -1 22.04 1.07 -2 -1 -2 21.24 1.14 2 -2 1 22.77 1.19 -1 -2 -2 20.68 1.22 2 -1 2 23.95 1.18 1 -2 2 23.36 1.11 -2 1 -2 22.99 1.22 -1 -2 2 22.48 0.77 2 1 2 21.51 1.13 -2 -2 -2 621.73 18.50 2 -2 2 621.87 18.52 -2 2 -2 610.18 18.51 2 2 2 631.51 18.49 -3 0 0 10.37 0.83 0 0 -3 11.82 0.81 0 0 3 11.19 0.79 3 0 0 10.58 0.74 -1 0 -3 411.81 12.60 -1 0 3 423.20 12.59 1 0 -3 421.67 12.52 1 0 3 425.28 12.63 3 -1 0 411.20 12.67 3 1 0 412.53 12.37 -3 1 0 427.17 12.73 -3 -1 0 422.01 12.49 2 0 3 15.23 1.04 0 -3 2 12.70 0.79 -3 -2 0 14.79 0.81 -2 0 -3 13.41 1.03 0 -3 -2 12.49 1.21 3 -2 0 14.72 1.16 2 0 -3 13.83 0.92 -3 0 -1 435.91 12.78 0 -1 -3 428.47 12.83 0 -1 3 416.01 12.61 -3 0 1 420.26 12.71 3 0 -1 419.88 12.61 3 0 1 418.26 12.71 0 1 -3 416.41 12.55 0 1 3 433.17 12.82 -3 -1 -1 7.12 0.73 3 -1 1 6.68 0.81 1 -1 3 7.48 0.74 1 1 -3 7.08 0.46 -1 -1 -3 7.24 0.85 3 1 -1 7.75 0.42 -1 -3 -1 7.66 0.85 -1 1 -3 7.08 0.73 -3 1 -1 7.04 0.82 3 -1 -1 7.68 0.86 1 1 3 6.81 0.76 1 -1 -3 6.17 0.87 -3 -1 1 6.85 0.61 -1 -1 3 6.36 0.57 3 1 1 6.76 0.66 3 -2 1 288.52 9.49 -2 -1 -3 301.88 9.47 -1 -3 -2 306.88 9.57 -3 -2 -1 295.83 9.28 2 -1 3 309.54 9.45 1 -3 2 298.08 9.32 -2 -1 3 308.55 9.22 -2 1 -3 307.09 9.43 2 1 3 312.20 9.45 3 -2 -1 313.71 9.69 2 -1 -3 309.74 9.60 -3 -2 1 300.14 9.03 3 2 1 308.32 9.23 0 -2 -3 14.26 1.21 3 0 -2 13.80 0.89 -3 0 -2 14.80 1.10 0 -2 3 13.47 0.83 3 0 -2 14.01 1.04 3 0 2 14.72 1.05 -2 -3 0 13.41 0.79 -2 -3 -1 300.92 9.20 -3 -1 -2 296.22 9.30 2 -3 1 305.76 9.45 -1 -2 -3 297.25 9.43 3 -1 2 293.77 9.34 1 -2 3 308.13 9.23 3 -1 -2 299.24 9.44 3 1 2 305.09 9.28 -1 2 -3 301.20 9.18 1 -2 -3 299.52 9.60 -1 -2 3 296.99 8.95 1 2 3 296.41 9.39 -3 1 -2 307.09 9.40 -3 -2 -2 14.85 1.15 3 -2 2 15.83 1.17 -2 -2 -3 15.42 1.22 -2 -3 -2 15.82 1.22 2 -3 2 18.34 1.09 -3 2 -2 14.61 1.24 -2 2 -3 15.94 1.19 -2 -2 3 14.85 0.76 2 -2 -3 15.06 1.57 -3 -2 2 14.04 0.75 3 2 2 15.24 1.10 -3 -3 0 191.18 5.93 -3 0 -3 193.16 6.35 0 -3 -3 191.00 6.59 0 -3 3 193.09 5.98 3 -3 0 191.23 6.55 3 0 -3 195.90 6.10 3 0 -3 190.26 6.09 3 0 3 189.85 6.31 -3 -3 -1 0.96 0.49 1 -3 3 1.47 0.48 -3 -1 -3 0.95 0.61 3 -1 3 1.73 0.63 -1 -3 -3 1.31 0.70 3 -3 1 1.46 0.66 -3 1 -3 1.63 0.65 -3 -3 1 1.50 0.27 -1 -3 3 0.93 0.29 3 -1 -3 1.72 0.76 1 -3 -3 1.21 0.78 3 1 3 2.20 0.61 -3 -3 -2 144.55 4.86 2 -3 3 132.93 4.80 -3 -2 -3 139.79 4.97 3 -2 3 140.56 4.96 -2 -3 -3 139.56 5.03 3 -3 2 144.60 5.00 -3 2 -3 144.21 4.99 -3 -3 2 136.71 4.17 -2 -3 3 137.88 4.22 3 -2 -3 143.21 5.31 2 -3 -3 138.42 5.39 3 2 3 138.96 4.88 -3 -3 -3 6.97 1.09 3 -3 3 6.02 1.02 -4 0 0 427.04 12.67 0 0 -4 406.85 12.57 0 0 4 412.88 12.59 4 0 0 409.86 12.53 4 1 0 21.32 1.08 -1 0 -4 19.78 1.32 -1 0 4 22.95 1.28 1 0 -4 20.20 1.24 -4 1 0 20.51 1.42 -4 -1 0 20.70 1.24 2 0 4 258.56 8.37 4 -2 0 256.85 8.52 -4 -2 0 256.59 8.07 -2 0 -4 264.59 8.40 0 -4 -2 261.91 8.64 2 0 -4 269.23 8.16 0 -4 -3 13.93 1.80 3 0 4 15.63 1.46 3 0 -4 14.42 1.18 3 0 -4 14.09 1.21 -3 0 -4 15.45 1.47 4 -3 0 13.64 1.55 -4 -3 0 15.60 1.06 0 -4 3 16.03 1.03 0 -1 4 21.24 1.21 4 0 1 24.89 1.28 0 -1 -4 19.98 1.39 -4 0 -1 20.12 1.36 0 1 -4 19.57 1.16 0 1 4 24.09 1.37 4 0 -1 19.60 1.19 -4 -1 -1 228.18 7.24 4 1 -1 233.68 6.77 4 -1 1 220.23 7.30 -1 -1 -4 228.88 7.36 1 -1 4 189.33 7.11 1 1 -4 221.38 6.87 1 -1 -4 227.26 7.38 4 1 1 227.13 7.11 -1 1 -4 231.71 7.20 -4 1 -1 232.22 7.42 -4 -1 1 230.25 7.11 4 -1 -1 241.62 7.36 -1 -1 4 226.74 7.09 1 1 4 227.18 7.33 -1 -4 -2 20.42 1.61 1 -4 2 20.40 1.33 -4 -2 -1 19.59 1.29 2 -1 4 21.06 1.40 4 -2 1 18.89 1.45 -2 -1 -4 21.05 1.53 -4 -2 1 21.59 1.12 -2 -1 4 19.26 1.22 4 -2 -1 19.48 1.63 2 -1 -4 19.88 1.57 -2 1 -4 18.34 1.41 4 2 1 20.43 1.19 2 1 4 20.78 1.39 3 -1 4 104.93 4.07 -1 -4 -3 107.22 4.35 -4 -3 -1 108.31 3.81 4 -3 1 106.20 4.23 3 1 4 108.47 4.10 4 -3 -1 107.54 4.42 -1 -4 3 107.32 3.43 3 -1 -4 109.37 4.20 -4 -3 1 105.07 3.49 -3 1 -4 95.48 4.44 -2 -4 0 250.58 8.03 0 -2 4 251.86 8.07 0 -2 -4 264.87 8.57 4 0 -2 274.43 8.10 4 0 2 252.36 8.30 -4 0 -2 269.93 8.40 -1 -2 -4 21.13 1.59 -4 -1 -2 20.53 1.42 -2 -4 -1 19.74 1.35 2 -4 1 20.20 1.57 4 -1 2 22.52 1.51 1 -2 -4 18.99 1.64 -4 1 -2 21.44 1.53 4 1 2 15.61 1.32 -1 -2 4 21.02 1.11 1 2 4 20.92 1.54 -1 2 -4 21.46 1.30 2 -2 4 169.19 5.71 -4 -2 -2 163.81 5.67 -2 -4 -2 173.28 5.81 2 -4 2 173.27 5.78 -4 2 -2 145.13 6.37 2 -2 -4 167.25 6.07 4 2 2 179.97 5.60 4 -2 -2 169.56 6.02 -2 -2 4 167.94 5.32 -4 -2 2 163.05 5.30 -2 2 -4 168.79 5.68 2 2 4 164.62 5.83 -2 -4 -3 12.58 1.55 2 -4 3 12.58 1.37 4 -3 2 12.86 1.48 -4 -3 -2 10.73 1.87 3 -2 4 15.24 1.55 -2 -4 3 14.60 0.65 3 -2 -4 8.69 2.48 3 2 4 14.77 1.54 -4 -3 2 13.52 0.85 4 -3 -2 13.71 1.88 -3 -4 0 14.44 0.99 4 0 -3 15.60 1.24 4 0 -3 14.75 1.11 3 -4 0 9.99 2.15 0 -3 4 15.63 1.06 4 -1 3 111.92 4.17 -4 -1 -3 108.82 4.11 -3 -4 -1 107.09 3.82 1 -3 4 108.70 3.83 4 1 3 104.74 4.03 1 -3 -4 103.81 4.49 -3 -4 1 105.56 3.38 -4 1 -3 104.74 4.18 -1 -3 4 103.73 3.54 4 -1 -3 108.72 4.31 4 -2 3 13.06 1.50 -3 -4 -2 14.33 1.58 -4 -2 -3 14.29 1.58 3 -4 2 14.73 1.60 -2 -3 -4 14.47 1.71 -3 -4 2 14.31 0.57 -2 -3 4 13.66 0.89 4 2 3 17.47 1.51 4 -2 -3 15.77 2.22 4 -2 -3 14.01 1.76 -4 -3 -3 54.01 2.78 -3 -4 -3 57.60 2.93 -3 -3 -4 55.19 2.98 3 -4 3 52.59 2.78 4 -3 3 51.37 2.84 3 -3 4 50.06 2.65 3 3 4 55.17 2.85 4 -3 -3 53.44 3.18 4 3 3 54.16 2.70 -4 -4 0 80.46 2.95 0 -4 4 86.73 2.95 4 -4 0 75.32 3.73 4 0 -4 80.08 2.94 4 0 -4 76.76 2.95 4 0 4 80.50 3.46 -4 -4 -1 14.49 1.35 4 -4 1 13.05 1.74 4 -1 4 13.32 1.64 -1 -4 -4 15.59 1.97 1 -4 4 15.54 1.35 -1 -4 4 14.64 0.99 4 -4 -1 12.97 1.73 -4 -4 1 13.92 0.97 4 -1 -4 14.13 1.90 4 -1 -4 19.48 1.64 -4 1 -4 17.74 1.82 4 1 4 15.58 1.64 -4 -4 -2 55.11 2.69 4 -2 4 51.56 2.81 -4 -2 -4 51.81 2.91 4 -4 2 54.70 3.06 -2 -4 -4 54.26 3.16 2 -4 4 54.19 2.65 2 -4 -4 59.24 3.56 -2 -4 4 52.62 1.96 4 -4 -2 56.41 3.25 -4 2 -4 58.36 2.96 4 -2 -4 50.48 3.34 4 -2 -4 55.54 3.14 -4 -4 2 53.13 1.89 4 2 4 52.16 2.80 -4 -4 -3 10.98 1.49 -4 -3 -4 10.79 1.59 -3 -4 -4 10.28 1.62 4 -4 3 11.14 1.54 4 -3 4 9.73 1.47 3 -4 4 9.73 1.37 -3 -4 4 9.55 0.83 4 -3 -4 11.36 1.94 3 -4 -4 9.34 1.90 4 3 4 9.72 1.54 -4 -4 -4 16.13 2.12 4 -4 4 19.70 2.54 4 -4 -4 17.70 2.43 -5 0 0 15.06 1.57 0 0 -5 14.49 1.40 0 0 5 15.30 1.30 -1 0 5 96.97 3.83 1 0 -5 102.16 3.78 1 0 5 92.52 4.11 5 -1 0 101.59 3.96 5 1 0 104.36 3.55 -1 0 -5 101.29 3.89 -5 -1 0 107.11 3.84 2 0 5 10.98 1.37 0 -5 -2 13.80 1.85 5 -2 0 14.25 1.67 -2 0 -5 12.92 1.58 2 0 -5 13.23 1.34 -5 -2 0 13.69 1.27 3 0 5 52.16 2.78 3 0 -5 48.55 2.28 5 -3 0 54.44 3.03 3 0 -5 48.66 2.38 0 -5 3 53.11 2.17 -3 0 -5 52.12 2.86 0 -5 -3 51.61 3.17 -5 -3 0 52.45 2.35 0 -5 4 8.51 1.18 4 0 -5 7.79 1.00 -5 -4 0 10.46 1.38 -4 0 -5 10.80 1.69 4 0 5 8.62 1.40 0 -5 -4 7.94 1.77 4 0 -5 7.37 0.86 5 -4 0 9.57 1.72 5 0 -1 107.98 3.75 0 -1 5 99.06 3.77 5 0 1 103.36 3.88 -5 0 -1 104.74 4.00 0 -1 -5 100.14 4.06 0 1 -5 102.38 3.73 0 1 5 103.30 4.05 -5 -1 -1 3.59 1.19 -1 -1 -5 5.50 1.03 5 1 -1 5.13 0.71 1 1 -5 6.28 0.75 -1 -1 5 5.64 0.82 -5 -1 1 6.78 0.95 -1 1 -5 4.59 0.89 1 -1 -5 5.97 1.06 1 1 5 5.88 0.99 5 -1 -1 7.84 1.10 -5 1 -1 6.77 1.12 2 -1 5 73.18 3.17 1 -5 2 68.05 3.04 -1 -5 -2 75.44 3.42 5 -2 1 76.15 3.34 2 1 5 71.79 3.23 -5 -2 1 73.89 2.87 2 -1 -5 76.40 3.39 5 -2 -1 74.82 3.47 5 2 1 73.72 2.82 -2 1 -5 65.67 4.06 -2 -1 5 73.04 3.00 3 -1 5 6.26 1.16 1 -5 3 6.22 0.95 -5 -3 -1 6.42 1.04 -3 -1 -5 10.09 1.44 -1 -5 -3 7.26 1.51 5 -3 1 7.67 1.29 1 -5 -3 8.29 1.56 5 -3 -1 8.22 1.45 3 1 5 7.67 1.23 -1 -5 3 7.73 0.86 3 -1 -5 5.65 1.26 -5 -3 1 8.68 1.07 4 -1 5 26.86 2.27 -1 -5 -4 26.96 2.97 1 -5 4 30.13 1.96 5 -4 1 24.73 2.66 -4 -1 -5 30.77 2.56 -5 -4 -1 29.65 2.06 -4 1 -5 28.94 2.63 4 -1 -5 29.48 2.35 4 1 5 31.21 2.35 5 -4 -1 26.91 2.87 -1 -5 4 28.42 1.51 1 -5 -4 34.31 3.09 4 -1 -5 32.25 2.60 -5 -4 1 27.29 1.64 5 0 2 10.49 1.88 0 2 -5 12.36 1.05 5 0 -2 12.08 1.18 -5 0 -2 13.87 1.63 0 -2 5 13.41 1.18 -2 -5 0 11.66 1.23 -5 -1 -2 78.46 3.36 -2 -5 -1 70.28 3.16 5 -1 2 74.99 3.32 5 1 2 71.02 3.11 5 -1 -2 71.15 3.24 -1 2 -5 75.57 3.05 1 -2 -5 72.63 3.60 -1 -2 5 83.08 2.89 1 2 5 78.66 3.39 -5 -2 -2 12.79 1.54 2 -5 2 14.27 1.60 2 -2 5 10.88 1.45 -2 -5 -2 11.19 1.63 -2 -2 -5 14.41 1.70 5 -2 2 11.21 1.53 -2 2 -5 11.19 1.62 -5 2 -2 13.78 1.80 2 -2 -5 11.75 1.95 5 -2 -2 10.59 1.50 2 2 5 13.71 1.67 2 -5 3 37.80 2.31 3 -2 5 39.14 2.38 -2 -5 -3 39.41 2.72 -3 -2 -5 38.51 2.67 5 -3 2 40.39 2.63 -5 -3 -2 37.38 2.36 5 -3 -2 33.61 2.77 -2 -5 3 34.40 1.40 2 -5 -3 33.43 2.82 3 2 5 36.28 2.37 -5 -3 2 35.81 1.78 4 -2 5 7.08 1.53 2 -5 4 5.90 1.26 -2 -5 -4 13.33 1.95 -5 -4 -2 13.92 1.92 -4 -2 -5 7.90 1.62 5 -4 2 8.12 1.63 2 -5 -4 6.14 1.80 4 -2 -5 6.75 1.56 -2 -5 4 7.48 0.86 5 -4 -2 7.44 1.76 4 -2 -5 0.51 2.00 -4 2 -5 6.64 1.59 -5 -4 2 8.67 1.06 4 2 5 7.59 1.47 3 -5 0 56.89 3.15 -3 -5 0 52.90 2.23 -5 0 -3 49.10 2.98 5 0 -3 50.41 2.17 5 0 3 50.62 2.69 5 0 -3 46.16 2.26 0 -3 -5 51.28 3.15 0 -3 5 50.62 2.29 1 -3 5 9.16 1.13 -5 -1 -3 7.77 1.31 -3 -5 -1 6.29 1.00 3 -5 1 6.42 1.30 -1 -3 -5 9.12 1.48 5 -1 3 7.04 1.22 1 -3 -5 7.83 1.56 5 1 3 7.21 1.22 -3 -5 1 7.58 0.85 -5 1 -3 6.64 1.27 5 -1 -3 5.80 1.16 5 -1 -3 9.18 1.47 -5 -2 -3 32.04 2.47 -2 -3 -5 35.00 2.77 3 -5 2 40.37 2.61 2 -3 5 37.48 2.28 5 -2 3 37.21 2.51 -3 -5 -2 39.52 2.41 2 -3 -5 36.25 3.14 5 -2 -3 35.93 2.76 -3 -5 2 35.78 1.36 -5 2 -3 35.60 2.70 5 2 3 37.89 2.32 3 -5 3 7.36 1.36 -3 -5 -3 8.16 1.56 -3 -3 -5 7.45 1.62 -5 -3 -3 7.52 1.40 3 -3 5 6.29 1.29 5 -3 3 6.89 1.46 5 -3 -3 6.59 1.50 3 3 5 7.25 1.47 3 -3 -5 7.63 1.86 5 3 3 4.04 1.40 5 -4 3 17.63 2.54 -5 -4 -3 16.43 2.01 4 -3 5 15.04 1.96 3 -5 4 17.62 2.39 -3 -5 -4 15.00 2.14 -3 -5 4 15.39 0.86 4 3 5 13.07 1.86 4 -3 -5 11.12 2.25 5 -4 -3 16.87 2.37 5 0 4 11.35 1.54 -5 0 -4 7.97 1.51 -4 -5 0 11.37 1.28 5 0 -4 8.57 0.90 0 -4 5 8.97 1.06 4 -5 0 8.69 1.65 5 0 -4 8.09 1.13 0 -4 -5 11.96 2.01 1 -4 5 28.53 2.00 -5 -1 -4 33.04 2.57 4 -5 1 25.58 2.65 -1 -4 -5 21.75 2.88 -4 -5 -1 29.01 2.03 5 -1 4 27.04 2.32 5 1 4 30.88 2.36 1 -4 -5 31.31 3.10 4 -5 -1 29.65 2.83 -5 1 -4 28.40 2.68 5 -1 -4 27.11 2.28 -4 -5 1 29.60 1.49 -1 -4 5 35.50 1.64 5 -1 -4 27.86 2.58 5 -2 4 10.19 1.62 -2 -4 -5 6.99 1.77 4 -5 2 5.13 1.57 -5 -2 -4 8.63 1.67 2 -4 5 8.10 1.30 -4 -5 -2 7.73 1.37 -2 -4 5 8.79 1.11 5 -2 -4 7.94 1.74 -4 -5 2 8.37 0.75 4 -5 -2 6.75 1.77 -5 2 -4 6.27 1.69 5 2 4 8.83 1.50 2 -4 -5 9.40 2.07 3 -4 5 17.50 2.30 4 -5 3 12.78 2.02 -4 -5 -3 14.91 1.90 -5 -3 -4 12.53 2.36 5 -3 4 13.41 2.01 5 3 4 13.17 1.97 5 -3 -4 17.36 2.19 3 -4 -5 12.99 2.38 5 -3 -4 12.93 2.29 -3 -4 5 14.25 1.37 -5 -5 0 12.57 1.41 -5 0 -5 19.43 3.82 0 -5 5 18.68 1.72 5 -5 0 11.54 2.03 5 0 5 15.44 1.98 -6 0 0 57.16 3.03 0 0 -6 48.70 3.91 0 0 6 61.68 2.94 1 0 -6 12.14 1.74 1 0 6 12.28 1.68 6 -1 0 12.08 1.49 6 1 0 14.43 1.39 -6 -1 0 8.04 1.25 -1 0 6 11.87 1.48 2 0 6 39.93 2.52 6 -2 0 41.58 2.80 2 0 -6 40.10 2.38 0 -6 -2 39.88 2.85 -2 0 -6 36.82 2.73 -6 -2 0 39.94 2.39 3 0 -6 7.06 1.11 0 -6 3 6.53 1.09 -6 -3 0 8.07 1.25 3 0 6 8.60 1.55 3 0 -6 6.94 1.10 -3 0 -6 8.65 1.67 0 -6 -3 9.06 1.86 6 -3 0 8.60 1.72 0 1 -6 11.47 1.64 -6 0 -1 10.24 1.49 6 0 1 9.09 1.34 0 1 6 10.70 1.48 6 0 -1 14.00 1.30 0 -1 6 8.88 1.21 6 1 -1 36.46 1.62 -6 -1 -1 39.22 2.54 1 -1 6 38.88 2.29 -1 -6 -1 41.46 2.59 -1 -1 -6 40.01 2.72 6 -1 1 36.43 2.49 1 1 -6 39.92 2.05 -1 1 -6 40.97 2.56 -6 -1 1 35.88 2.33 1 -1 -6 38.85 2.76 -1 -1 6 41.51 2.37 6 -1 -1 40.71 2.58 6 1 1 39.13 2.26 -6 1 -1 42.64 2.70 1 1 6 37.52 2.56 -1 -6 -2 9.08 1.60 -6 -2 -1 10.11 1.38 6 -2 1 11.94 1.70 1 -6 2 10.97 1.38 2 -1 6 8.95 1.36 -2 -1 -6 11.27 1.69 2 -1 -6 11.22 1.72 6 -2 -1 9.53 1.57 2 1 6 10.93 1.56 6 2 1 5.93 1.01 -6 -2 1 8.41 1.22 -2 -1 6 8.65 1.25 -6 -3 -1 23.29 2.22 3 -1 6 18.91 2.34 1 -6 3 20.01 2.07 -1 -6 -3 25.21 2.97 6 -3 1 23.51 2.67 -3 -1 -6 22.41 2.71 3 1 6 18.01 2.30 6 -3 -1 19.51 2.73 -6 -3 1 22.26 1.91 -1 -6 3 27.04 1.54 1 -6 -3 24.39 3.02 -3 1 -6 18.88 2.65 6 0 -2 39.44 2.12 -2 -6 0 38.58 2.33 -6 0 -2 37.75 2.79 6 0 -2 37.41 2.38 6 0 2 40.69 2.55 0 -2 -6 46.90 3.07 0 -2 6 42.80 2.34 2 -6 1 10.85 1.57 6 -1 2 12.07 1.57 1 -2 6 10.37 1.34 -6 -1 -2 9.74 1.56 -2 -6 -1 9.97 1.46 -1 -2 -6 11.95 1.82 1 -2 -6 11.36 1.92 -1 2 -6 11.80 1.43 -1 -2 6 12.65 1.55 1 2 6 9.44 1.47 6 1 2 10.51 1.48 -6 1 -2 11.88 1.72 2 -2 6 30.67 2.39 2 -6 2 29.98 2.56 6 -2 2 28.63 2.63 -2 -2 -6 29.50 2.87 -6 -2 -2 28.14 2.50 -2 -6 -2 30.37 2.67 2 -2 -6 27.25 3.12 -2 -2 6 27.95 2.07 -2 2 -6 27.37 2.52 6 2 2 30.65 2.22 6 -2 -2 27.04 2.70 2 2 6 26.74 2.42 2 -6 3 5.31 1.40 -2 -6 -3 5.34 1.78 -3 -2 -6 6.93 2.13 3 -2 6 9.03 1.66 -6 -3 -2 9.11 1.67 6 -3 2 7.16 1.78 2 -6 -3 6.27 2.74 -2 -6 3 7.15 1.01 -3 2 -6 6.64 1.74 6 -3 -2 4.81 1.76 3 2 6 7.13 1.74 3 -2 -6 5.98 2.13 0 -3 6 8.22 1.18 -3 -6 0 8.62 1.17 -6 0 -3 8.75 1.75 6 0 -3 6.26 0.89 6 0 -3 5.64 0.83 6 0 3 7.84 1.44 3 -6 0 9.43 1.81 0 -3 -6 9.54 2.02 -6 -1 -3 22.55 2.50 -1 -3 -6 23.31 2.96 1 -3 6 18.79 1.99 3 -6 1 22.81 2.68 6 -1 3 20.42 2.50 -3 -6 -1 23.11 2.12 6 -1 -3 20.85 2.59 1 -3 -6 16.63 2.38 -1 -3 6 22.41 1.84 6 1 3 21.28 2.32 -6 1 -3 20.30 2.65 6 -1 -3 20.20 2.31 -3 -6 1 21.43 1.54 -3 -6 -2 7.21 1.65 6 -2 3 9.33 1.80 -2 -3 -6 4.96 2.47 -6 -2 -3 7.10 1.78 3 -6 2 6.45 1.71 2 -3 6 7.17 1.44 2 -3 -6 6.46 2.21 6 -2 -3 7.43 1.93 6 -2 -3 8.21 1.83 -2 -3 6 9.27 2.04 6 2 3 4.89 1.43 -3 -6 2 8.15 1.04 0 0 7 9.21 1.67 7 0 0 10.99 1.68 7 -1 0 19.33 2.69 7 1 0 20.97 2.09 1 0 7 15.71 1.99 -1 0 7 17.63 2.50 -1 0 -7 21.10 2.99 -7 -1 0 17.60 2.14 7 0 1 22.12 2.47 7 0 -1 21.80 2.16 0 1 7 19.08 2.23 0 1 -7 17.64 2.55 0 -1 7 16.41 2.39 -7 0 -1 17.94 2.46 0 -1 -7 21.13 3.02 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 46567 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -z, y' 'x, -y, -z' 'x, z, -y' 'z, y, -x' '-x, y, -z' '-z, y, x' 'z, x, y' 'y, z, x' '-y, -z, x' 'z, -x, -y' '-y, z, -x' '-z, -x, y' '-z, x, -y' 'y, -z, -x' 'y, x, -z' '-y, -x, -z' '-x, z, y' '-x, -z, -y' 'z, -y, x' '-z, -y, -x' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x, z, -y' '-x, y, z' '-x, -z, y' '-z, -y, x' 'x, -y, z' 'z, -y, -x' '-z, -x, -y' '-y, -z, -x' 'y, z, -x' '-z, x, y' 'y, -z, x' 'z, x, -y' 'z, -x, y' '-y, z, x' '-y, -x, z' 'y, x, z' 'x, -z, -y' 'x, z, y' '-z, y, -x' 'z, y, x' 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 Cs1 Cs 0.000000 0.000000 0.000000 0.0860(6) Uani 1 48 d S T P A . Sn2 Sn 0.500000 0.500000 0.500000 0.0345(5) Uiso 0.9 48 d S T P A 1 Cl1 Cl 0.000000 0.500000 0.500000 0.1384(19) Uani 1 16 d S T P . . In In 0.500000 0.500000 0.500000 0.0345(5) Uiso 0.0672 48 d S T P A 2 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 Cs1 0.0860(6) 0.0860(6) 0.0860(6) 0.000 0.000 0.000 Cl1 0.103(3) 0.156(3) 0.156(3) 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 Cl Cl 0.1484 0.1585 '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' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -0.3680 2.1192 '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 Cl1 Cs1 Cl1 60.0 8 . Cl1 Cs1 Cl1 60.0 8 2_654 Cl1 Cs1 Cl1 120.0 2_554 1_545 Cl1 Cs1 Cl1 120.0 1_545 2_654 Cl1 Cs1 Cl1 90.0 1_544 1_554 Cl1 Cs1 Cl1 60.0 2_655 1_545 Cl1 Cs1 Cl1 120.0 8 2 Cl1 Cs1 Cl1 180.0 8 8_445 Cl1 Cs1 Cl1 90.0 . 1_554 Cl1 Cs1 Cl1 60.0 2_554 1_554 Cl1 Cs1 Cl1 120.0 8 1_545 Cl1 Cs1 Cl1 120.0 . 8_445 Cl1 Cs1 Cl1 60.0 2 1_545 Cl1 Cs1 Cl1 120.0 8_445 2_654 Cl1 Cs1 Cl1 60.0 8_445 2 Cl1 Cs1 Cl1 60.0 8 2_655 Cl1 Cs1 Cl1 120.0 8_545 2 Cl1 Cs1 Cl1 60.0 8 1_554 Cl1 Cs1 Cl1 120.0 2_655 1_554 Cl1 Cs1 Cl1 60.0 . 2_655 Cl1 Cs1 Cl1 120.0 8_545 1_554 Cl1 Cs1 Cl1 120.0 2 1_554 Cl1 Cs1 Cl1 60.0 8_445 1_545 Cl1 Cs1 Cl1 120.0 8_445 2_655 Cl1 Cs1 Cl1 120.0 8_455 1_545 Cl1 Cs1 Cl1 60.0 8_545 1_545 Cl1 Cs1 Cl1 120.0 . 2_654 Cl1 Cs1 Cl1 120.0 8 2_554 Cl1 Cs1 Cl1 60.0 . 2 Cl1 Cs1 Cl1 120.0 8_455 2_654 Cl1 Cs1 Cl1 90.0 2_655 2 Cl1 Cs1 Cl1 120.0 . 2_554 Cl1 Cs1 Cl1 60.0 . 8_455 Cl1 Cs1 Cl1 60.0 8_455 2 Cl1 Cs1 Cl1 90.0 8_445 8_455 Cl1 Cs1 Cl1 60.0 8_445 2_554 Cl1 Cs1 Cl1 120.0 2_655 8_455 Cl1 Cs1 Cl1 120.0 8_445 1_554 Cl1 Cs1 Cl1 60.0 2_554 8_455 Cl1 Cs1 Cl1 180.0 2_655 2_554 Cl1 Cs1 Cl1 120.0 1_544 8_455 Cl1 Cs1 Cl1 60.0 8_455 1_554 Cl1 Cs1 Cl1 90.0 8 8_545 Cl1 Cs1 Cl1 120.0 8 1_544 Cl1 Cs1 Cl1 120.0 . 8_545 Cl1 Cs1 Cl1 90.0 . 1_545 Cl1 Cs1 Cl1 90.0 8_445 8_545 Cl1 Cs1 Cl1 180.0 . 1_544 Cl1 Cs1 Cl1 60.0 2_655 8_545 Cl1 Cs1 Cl1 90.0 1_544 1_545 Cl1 Cs1 Cl1 120.0 2_554 8_545 Cl1 Cs1 Cl1 60.0 8_445 1_544 Cl1 Cs1 Cl1 60.0 1_544 8_545 Cl1 Cs1 Cl1 180.0 1_554 1_545 Cl1 Cs1 Cl1 90.0 2_655 2_654 Cl1 Cs1 Cl1 120.0 2_655 1_544 Cl1 Cs1 Cl1 60.0 1_544 2_654 Cl1 Cs1 Cl1 90.0 2_554 2_654 Cl1 Cs1 Cl1 60.0 8_545 2_654 Cl1 Cs1 Cl1 60.0 2_554 1_544 Cl1 Cs1 Cl1 60.0 1_554 2_654 Cl1 Cs1 Cl1 180.0 2 2_654 Cl1 Cs1 Cl1 90.0 2_554 2 Cl1 Cs1 Cl1 90.0 8 8_455 Cl1 Cs1 Cl1 120.0 1_544 2 Cl1 Cs1 Cl1 180.0 8_455 8_545 Cl1 Sn2 Cl1 90.0 8_556 . Cl1 Sn2 Cl1 180.0 2_655 2_665 Cl1 Sn2 Cl1 90.0 2_665 8 Cl1 Sn2 Cl1 90.0 1_655 2_665 Cl1 Sn2 Cl1 90.0 . 8 Cl1 Sn2 Cl1 90.0 1_655 8 Cl1 Sn2 Cl1 90.0 8_556 2_655 Cl1 Sn2 Cl1 90.0 8_556 1_655 Cl1 Sn2 Cl1 90.0 . 2_655 Cl1 Sn2 Cl1 180.0 8_556 8 Cl1 Sn2 Cl1 90.0 1_655 2_655 Cl1 Sn2 Cl1 180.0 . 1_655 Cl1 Sn2 Cl1 90.0 2_655 8 Cl1 Sn2 Cl1 90.0 . 2_665 Cl1 Sn2 Cl1 90.0 8_556 2_665 Cs1 Cl1 Cs1 180.0 . 1_566 Cs1 Cl1 Cs1 90.0 1_566 1_565 Cs1 Cl1 Cs1 180.0 1_565 1_556 Cs1 Cl1 Cs1 90.0 1_566 1_556 Cs1 Cl1 Cs1 90.0 . 1_556 Cs1 Cl1 Cs1 90.0 . 1_565 Sn2 Cl1 Cs1 90.0 1_455 1_565 Sn2 Cl1 Cs1 90.0 1_455 1_556 Sn2 Cl1 Cs1 90.0 1_455 . Sn2 Cl1 Cs1 90.0 . 1_565 Sn2 Cl1 Cs1 90.0 . 1_556 Sn2 Cl1 Cs1 90.0 1_455 1_566 Sn2 Cl1 Cs1 90.0 . . Sn2 Cl1 Cs1 90.0 . 1_566 Sn2 Cl1 Sn2 180.0 1_455 . In Cl1 Cs1 90.0 . . Cl1 In Cl1 90.0 8_556 2_665 Cl1 In Cl1 90.0 . 8 Cl1 In Cl1 180.0 2_655 2_665 Cl1 In Cl1 90.0 2_665 8 Cl1 In Cl1 90.0 2_655 8 Cl1 In Cl1 180.0 8_556 8 Cl1 In Cl1 180.0 . 1_655 Cl1 In Cl1 90.0 1_655 2_665 Cl1 In Cl1 90.0 8_556 2_655 Cl1 In Cl1 90.0 8_556 . Cl1 In Cl1 90.0 . 2_655 Cl1 In Cl1 90.0 1_655 8 Cl1 In Cl1 90.0 1_655 2_655 Cl1 In Cl1 90.0 8_556 1_655 Cl1 In Cl1 90.0 . 2_665 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cs1 Cl1 3.9309(6) 8 Cs1 Cl1 3.9309(6) 1_545 Cs1 Cl1 3.9309(6) 8_545 Cs1 Cl1 3.9309(6) 2 Cs1 Cl1 3.9309(6) 1_554 Cs1 Cl1 3.9309(6) 8_455 Cs1 Cl1 3.9309(6) 2_655 Cs1 Cl1 3.9309(6) . Cs1 Cl1 3.9309(6) 1_544 Cs1 Cl1 3.9309(6) 2_654 Cs1 Cl1 3.9309(6) 8_445 Cs1 Cl1 3.9309(6) 2_554 Sn2 Cl1 2.7796(5) 8_556 Sn2 Cl1 2.7796(5) 2_655 Sn2 Cl1 2.7796(5) 1_655 Sn2 Cl1 2.7796(5) 8 Sn2 Cl1 2.7796(5) 2_665 Sn2 Cl1 2.7796(5) . Cl1 In 2.7796(5) .