#------------------------------------------------------------------------------ #$Date: 2021-07-23 00:12:17 +0300 (Fri, 23 Jul 2021) $ #$Revision: 267696 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518914.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_4518914 loop_ _publ_author_name 'Balijapelly, Srikanth' 'Zhang, Qi' 'Sandineni, Prashanth' 'Adhikary, Amit' 'Mohapatra, Sudip' 'Sundaramoorthy, Santhoshkumar' 'Gerasimchuck, Nikolay' 'Chernatynskiy, Aleksandr V.' 'Choudhury, Amitava' _publ_section_title ; High Sodium-Ion Conductivity in Interlocked Quaternary Chalcogenides Built with Supertetrahedral Building Units ; _journal_name_full 'ACS Applied Energy Materials' _journal_paper_doi 10.1021/acsaem.1c01270 _journal_year 2021 _chemical_formula_sum 'Ga Na3 S4 Zn' _chemical_formula_weight 332.30 _space_group_crystal_system tetragonal _space_group_IT_number 142 _space_group_name_Hall '-I 4bd 2c' _space_group_name_H-M_alt 'I 41/a c d :2' _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 12.925(2) _cell_length_b 12.925(2) _cell_length_c 18.623(3) _cell_measurement_reflns_used 932 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.56 _cell_measurement_theta_min 3.12 _cell_volume 3111.1(8) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0461 _diffrn_reflns_av_unetI/netI 0.0160 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 17273 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.989 _diffrn_reflns_theta_min 3.123 _exptl_absorpt_coefficient_mu 7.682 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6388 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2008)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.838 _exptl_crystal_description 'tetragonal rod' _exptl_crystal_F_000 2528 _exptl_crystal_size_max 0.090 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.060 _refine_diff_density_max 0.763 _refine_diff_density_min -0.838 _refine_diff_density_rms 0.110 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 43 _refine_ls_number_reflns 943 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.087 _refine_ls_R_factor_all 0.0279 _refine_ls_R_factor_gt 0.0244 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+12.9475P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0621 _refine_ls_wR_factor_ref 0.0655 _reflns_Friedel_coverage 0.000 _reflns_number_gt 857 _reflns_number_total 943 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ae1c01270_si_002.cif _cod_data_source_block try _cod_original_cell_volume 3111.0(12) _cod_original_sg_symbol_H-M 'I 41/a c d' _cod_database_code 4518914 _shelx_shelxl_version_number 2014/7 _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 0.545 _shelx_estimated_absorpt_t_max 0.656 _shelx_res_file ; try.res created by SHELXL-2014/7 TITL try in I4(1)/acd CELL 0.71073 12.9248 12.9248 18.6230 90.000 90.000 90.000 ZERR 16.00 0.0022 0.0022 0.0032 0.000 0.000 0.000 LATT 2 SYMM 0.5-X, -Y, 0.5+Z SYMM 0.25-Y, 0.75+X, 0.25+Z SYMM 0.25+Y, 0.25-X, 0.75+Z SYMM 0.5-X, Y, -Z SYMM X, -Y, 0.5-Z SYMM 0.25+Y, 0.75+X, 0.75-Z SYMM 0.25-Y, 0.25-X, 0.25-Z SFAC GA NA S ZN UNIT 16 48 64 16 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 20 SIZE 0.06 0.08 0.09 L.S. 20 BOND EXYZ GA1 ZN1 EADP GA1 ZN1 ACTA FMAP 2 PLAN 5 WGHT 0.033000 12.947499 FVAR 0.04101 GA1 1 0.421469 0.372479 0.188132 10.50000 0.01563 0.01454 = 0.01767 -0.00213 0.00172 0.00019 ZN1 4 0.421469 0.372479 0.188132 10.50000 0.01563 0.01454 = 0.01767 -0.00213 0.00172 0.00019 S1 3 0.546184 0.460038 0.126220 11.00000 0.02380 0.01623 = 0.03280 -0.00126 0.01364 -0.00069 S2 3 0.332097 0.500000 0.250000 10.50000 0.01414 0.01834 = 0.02240 -0.00824 0.00000 0.00000 S3 3 0.500000 0.250000 0.264240 10.50000 0.02192 0.01958 = 0.02054 0.00000 0.00000 0.00017 NA1 2 0.383298 0.366702 0.375000 10.50000 0.04150 0.04150 = 0.02749 0.00344 0.00344 0.00115 NA2 2 0.340001 0.121424 0.263588 11.00000 0.04518 0.08193 = 0.14107 -0.06207 0.04039 -0.03940 HKLF 4 REM try in I4(1)/acd REM R1 = 0.0244 for 857 Fo > 4sig(Fo) and 0.0279 for all 943 data REM 43 parameters refined using 0 restraints END WGHT 0.0330 12.9475 REM Highest difference peak 0.763, deepest hole -0.838, 1-sigma level 0.110 Q1 1 0.3710 0.0429 0.2559 11.00000 0.05 0.76 Q2 1 0.4883 0.4253 0.1481 11.00000 0.05 0.35 Q3 1 0.5255 0.4671 0.0916 11.00000 0.05 0.34 Q4 1 0.4113 0.3679 0.2367 11.00000 0.05 0.34 Q5 1 0.3472 0.3723 0.2169 11.00000 0.05 0.31 ; _shelx_res_checksum 7503 _shelx_hkl_file ; -1 1 0 -0.03 0.04 1 1 0 -0.03 0.03 1 1 0 -0.01 0.03 1 1 0 0.00 0.03 1 -1 0 0.02 0.06 -1 1 0 0.32 0.10 2 0 0 130.86 4.78 0 -2 0 137.32 4.75 2 0 0 135.08 4.57 0 2 0 132.54 4.68 0 2 0 134.38 4.64 -2 0 0 129.68 4.66 2 0 0 133.46 4.70 0 -2 0 127.73 4.76 2 2 0 0.63 0.22 2 -2 0 0.68 0.25 -2 2 0 0.26 0.25 2 2 0 0.62 0.23 -2 2 0 0.47 0.30 2 -2 0 0.36 0.27 2 2 0 0.71 0.18 2 2 0 0.36 0.22 -1 3 0 -0.21 0.15 1 -3 0 0.16 0.22 3 1 0 0.19 0.10 1 3 0 0.17 0.08 -3 1 0 0.19 0.22 1 -3 0 0.37 0.18 3 -1 0 0.08 0.10 -1 -3 0 0.05 0.24 -1 3 0 -0.02 0.12 3 1 0 0.05 0.08 -1 -3 0 -0.19 0.12 1 3 0 0.05 0.10 3 1 0 -0.03 0.07 3 1 0 0.18 0.08 3 -1 0 0.69 0.18 3 -1 0 -0.06 0.07 3 3 0 0.09 0.10 3 3 0 0.16 0.08 3 3 0 0.06 0.08 3 -3 0 0.06 0.17 -3 3 0 -0.18 0.26 -3 -3 0 -0.06 0.27 3 -3 0 0.07 0.21 -3 3 0 0.24 0.31 4 0 0 388.60 13.56 0 4 0 379.92 13.45 0 -4 0 405.72 13.62 0 4 0 391.92 13.42 0 -4 0 385.81 13.77 4 0 0 391.82 13.82 -4 0 0 373.29 13.41 4 0 0 404.15 13.22 4 -2 0 1.32 0.22 4 2 0 1.28 0.21 4 2 0 1.13 0.24 4 2 0 1.05 0.21 -2 -4 0 0.82 0.39 2 -4 0 0.95 0.30 4 -2 0 0.90 0.26 2 4 0 1.38 0.28 -2 4 0 0.36 0.26 4 2 0 0.84 0.23 2 -4 0 1.17 0.38 -2 -4 0 1.60 0.27 -2 4 0 1.23 0.35 2 4 0 0.75 0.17 -4 2 0 1.08 0.43 4 -4 0 714.62 25.51 -4 4 0 716.37 24.82 -4 -4 0 726.75 24.81 -4 4 0 705.60 24.68 4 4 0 734.42 24.72 4 4 0 743.30 24.61 -4 -4 0 702.82 25.08 4 -4 0 727.27 24.48 1 -5 0 -0.21 0.18 -1 5 0 0.21 0.24 5 1 0 -0.20 0.07 5 1 0 0.38 0.21 5 -1 0 -0.23 0.15 -1 -5 0 -0.19 0.32 5 -1 0 -0.25 0.15 5 -1 0 -0.20 0.07 5 1 0 -0.21 0.13 1 5 0 -0.09 0.09 1 5 0 -0.19 0.16 -1 -5 0 -0.09 0.17 -5 1 0 -0.09 0.30 -1 5 0 -0.20 0.14 1 -5 0 -0.14 0.30 -3 -5 0 -0.01 0.19 3 5 0 0.15 0.10 -5 3 0 0.11 0.36 5 3 0 0.05 0.08 5 -3 0 -0.09 0.11 -3 5 0 -0.06 0.19 -3 5 0 0.11 0.27 3 -5 0 -0.01 0.19 3 -5 0 -0.01 0.27 5 -3 0 0.13 0.20 5 3 0 0.04 0.11 5 3 0 -0.04 0.12 3 5 0 -0.08 0.10 -3 -5 0 0.03 0.32 5 3 0 0.09 0.10 -5 3 0 -0.17 0.24 -5 5 0 -0.16 0.31 5 5 0 0.15 0.13 5 -5 0 -0.26 0.21 5 -5 0 -0.18 0.21 -5 -5 0 0.43 0.21 5 5 0 0.01 0.13 -5 -5 0 0.03 0.35 -5 5 0 -0.19 0.26 6 0 0 61.57 2.66 6 0 0 59.92 2.67 0 -6 0 59.72 2.60 0 6 0 59.93 2.67 0 -6 0 65.04 2.92 -6 0 0 55.77 2.61 0 6 0 60.08 2.47 6 0 0 64.63 2.35 6 -2 0 13.68 0.68 2 -6 0 13.52 1.15 6 -2 0 14.09 0.99 6 2 0 13.98 0.90 2 -6 0 14.18 1.00 6 2 0 13.31 0.84 6 2 0 13.04 0.92 -2 6 0 14.52 1.03 6 2 0 14.66 0.84 2 6 0 12.96 0.93 -6 2 0 11.49 1.01 -2 -6 0 11.66 1.18 6 -2 0 11.06 0.90 -2 6 0 13.35 0.91 -2 -6 0 13.98 0.83 2 6 0 13.36 0.80 -6 4 0 394.69 14.06 6 4 0 390.75 13.81 6 4 0 398.82 13.92 -4 6 0 396.09 13.97 -4 -6 0 378.54 14.18 6 -4 0 382.02 14.44 -6 -4 0 389.23 14.01 4 -6 0 390.89 14.41 -6 4 0 381.76 13.90 4 6 0 405.76 13.81 4 -6 0 403.69 13.94 4 6 0 403.85 13.89 -4 6 0 373.99 13.94 6 -4 0 396.82 13.52 6 4 0 402.48 13.97 -4 -6 0 389.53 13.92 -6 -6 0 5.51 0.98 6 6 0 6.85 0.84 -6 6 0 8.61 1.03 6 -6 0 7.46 1.00 -6 6 0 7.81 0.95 6 6 0 7.18 0.76 -6 -6 0 8.51 0.68 6 -6 0 7.11 0.78 1 -7 0 -0.49 0.29 7 1 0 0.28 0.19 -1 7 0 -0.16 0.16 -1 7 0 0.25 0.15 -7 -1 0 -0.39 0.32 -7 1 0 0.45 0.40 1 -7 0 -0.12 0.22 7 -1 0 -0.21 0.12 1 7 0 0.35 0.25 1 7 0 0.43 0.17 7 -1 0 -0.22 0.14 7 -1 0 -0.07 0.08 -3 -7 0 0.02 0.19 7 3 0 0.08 0.12 3 7 0 0.30 0.24 -7 3 0 -0.02 0.32 -3 7 0 0.04 0.25 -7 3 0 -0.13 0.44 3 -7 0 0.16 0.37 -3 -7 0 0.62 0.50 -3 7 0 -0.22 0.20 7 3 0 0.16 0.12 7 3 0 0.35 0.19 3 -7 0 0.17 0.26 7 -3 0 -0.10 0.17 3 7 0 0.01 0.12 7 -3 0 0.10 0.09 7 3 0 0.05 0.14 7 -5 0 0.23 0.28 5 7 0 -0.11 0.12 -5 7 0 -0.74 0.32 -7 -5 0 -0.48 0.36 5 7 0 1.04 0.35 -7 5 0 -0.40 0.45 7 5 0 0.37 0.19 7 5 0 -0.06 0.13 5 -7 0 0.16 0.30 -5 7 0 -0.11 0.28 5 -7 0 -0.40 0.33 -5 -7 0 0.11 0.25 -5 -7 0 0.18 0.46 -7 5 0 0.32 0.45 7 5 0 -0.11 0.12 7 -5 0 0.06 0.18 7 7 0 -0.16 0.18 -7 7 0 -0.19 0.39 -7 7 0 0.35 0.48 7 7 0 -0.20 0.15 -7 -7 0 0.09 0.57 7 -7 0 0.28 0.34 0 -8 0 84.85 3.56 -8 0 0 81.79 3.62 0 -8 0 83.36 3.93 8 0 0 85.63 3.64 8 0 0 82.40 3.65 8 0 0 85.21 3.18 0 8 0 84.45 3.38 0 8 0 76.42 3.57 2 8 0 112.49 5.01 2 -8 0 127.72 5.35 8 2 0 131.42 4.78 8 2 0 128.19 5.03 -2 8 0 126.71 5.16 8 -2 0 133.13 4.54 -8 -2 0 121.24 5.18 8 2 0 124.41 5.10 -8 2 0 127.68 5.11 -2 -8 0 130.38 4.95 -2 8 0 121.16 4.90 2 8 0 129.54 4.84 -2 -8 0 131.18 5.53 8 -2 0 121.69 5.18 2 -8 0 122.26 5.17 8 -2 0 127.52 5.27 8 4 0 -0.01 0.15 -8 -4 0 0.01 0.40 4 8 0 0.18 0.26 8 -4 0 -0.05 0.20 -4 8 0 0.14 0.28 4 -8 0 -0.17 0.42 8 4 0 -0.08 0.12 -4 -8 0 0.26 0.60 4 -8 0 0.22 0.30 -4 8 0 0.45 0.35 -8 4 0 0.86 0.58 4 8 0 0.23 0.15 -8 4 0 -0.39 0.36 8 4 0 -0.07 0.15 -6 8 0 0.67 0.49 -8 6 0 0.12 0.52 6 -8 0 1.42 0.53 8 -6 0 0.60 0.43 6 8 0 0.90 0.28 8 6 0 0.34 0.23 6 8 0 1.14 0.38 -6 8 0 0.75 0.46 8 6 0 0.85 0.32 -8 6 0 0.48 0.57 -6 -8 0 1.35 0.77 -8 -6 0 0.59 0.59 6 -8 0 0.42 0.39 -8 -8 0 59.77 3.50 8 8 0 61.83 3.17 -8 8 0 60.87 3.24 8 -8 0 64.25 3.43 8 8 0 57.88 2.95 -8 8 0 64.86 3.28 9 1 0 -0.07 0.12 1 -9 0 -0.05 0.27 1 9 0 0.14 0.24 9 1 0 -0.13 0.21 9 -1 0 -0.03 0.25 -1 9 0 -0.12 0.21 1 9 0 -0.01 0.13 -9 -1 0 0.13 0.48 -1 -9 0 0.36 0.51 -1 9 0 0.02 0.16 9 -1 0 -0.36 0.15 -1 -9 0 0.05 0.24 1 -9 0 -0.24 0.46 9 1 0 0.03 0.17 -9 1 0 -0.13 0.50 -9 -3 0 -0.60 0.34 3 -9 0 -0.14 0.26 3 9 0 -0.18 0.14 3 -9 0 -0.09 0.49 -9 -3 0 -0.25 0.41 -9 3 0 0.63 0.59 9 3 0 -0.10 0.16 -3 9 0 -0.19 0.22 3 9 0 0.28 0.24 9 3 0 -0.25 0.17 -9 3 0 0.26 0.45 -3 9 0 -0.03 0.28 -3 -9 0 0.81 0.69 9 -3 0 0.17 0.24 9 -5 0 0.12 0.31 9 5 0 0.00 0.15 5 9 0 0.13 0.17 -5 9 0 0.03 0.35 9 5 0 -0.08 0.15 5 9 0 -0.13 0.15 -9 5 0 -0.44 0.47 9 5 0 0.20 0.24 -9 -5 0 -0.09 0.43 -9 5 0 -0.42 0.50 5 -9 0 0.43 0.38 5 -9 0 0.18 0.46 -5 9 0 -0.12 0.28 -5 -9 0 0.10 0.58 7 9 0 0.21 0.25 -9 -7 0 0.27 0.55 -7 -9 0 -0.35 0.63 -7 9 0 0.05 0.40 9 -7 0 0.25 0.40 -9 7 0 -0.02 0.44 9 7 0 0.22 0.26 -7 9 0 0.13 0.45 9 7 0 -0.32 0.19 7 -9 0 0.34 0.42 7 9 0 0.28 0.20 -9 7 0 0.43 0.53 9 9 0 0.12 0.24 9 -9 0 -0.50 0.37 -9 9 0 -0.14 0.46 -9 -9 0 1.79 0.81 10 0 0 14.02 1.26 10 0 0 13.82 1.33 0 10 0 13.59 0.97 0 10 0 13.42 1.30 -10 0 0 11.25 1.27 0 -10 0 16.16 1.74 0 -10 0 11.43 1.09 2 -10 0 191.40 7.76 -2 10 0 184.97 7.11 -2 -10 0 186.54 7.89 -2 10 0 191.67 7.43 -10 -2 0 186.16 7.51 10 -2 0 191.58 7.63 10 2 0 178.87 7.40 -10 2 0 184.39 7.36 2 10 0 187.13 7.03 2 10 0 198.63 7.47 2 -10 0 181.06 7.43 10 2 0 187.22 7.34 -10 4 0 3.62 0.89 -10 -4 0 3.34 0.81 4 -10 0 1.13 0.69 10 4 0 2.75 0.50 -10 4 0 1.82 0.73 10 -4 0 3.68 0.76 4 10 0 1.38 0.50 10 4 0 3.01 0.61 -4 10 0 3.02 0.59 -4 10 0 3.45 0.70 -4 -10 0 1.08 0.78 4 -10 0 3.26 0.75 6 10 0 0.56 0.27 -6 10 0 0.62 0.37 -6 -10 0 -0.91 0.56 -6 10 0 0.28 0.40 -10 -6 0 0.44 0.61 10 -6 0 0.47 0.46 10 6 0 0.60 0.32 -10 6 0 -0.14 0.53 10 6 0 -0.02 0.18 -10 6 0 1.20 0.63 6 -10 0 0.73 0.49 10 -8 0 8.74 1.37 -8 10 0 6.16 1.07 8 10 0 7.67 1.14 -10 -8 0 7.55 1.39 10 8 0 9.68 1.25 10 8 0 10.78 1.18 -8 10 0 10.40 1.34 -10 8 0 8.08 1.24 -8 -10 0 5.91 1.36 8 -10 0 10.78 1.46 -10 -10 0 2.74 1.05 10 -10 0 2.64 0.87 10 10 0 2.62 0.71 -10 10 0 2.73 0.82 11 -1 0 -0.10 0.20 -1 11 0 0.40 0.33 1 -11 0 -0.07 0.32 -11 -1 0 0.87 0.70 -11 1 0 -0.06 0.60 11 1 0 -0.22 0.20 11 1 0 0.42 0.27 11 -1 0 -0.15 0.24 -1 -11 0 -0.09 0.57 1 11 0 0.27 0.31 1 -11 0 0.30 0.62 11 -3 0 -0.29 0.21 -3 -11 0 0.22 0.62 -3 11 0 0.77 0.26 11 3 0 0.20 0.24 -11 3 0 0.70 0.67 3 11 0 0.00 0.30 -3 11 0 -0.26 0.29 3 -11 0 -0.02 0.36 -11 3 0 -0.06 0.47 -11 -3 0 0.78 0.58 11 3 0 -0.14 0.26 3 -11 0 -1.18 0.48 5 -11 0 -0.28 0.40 -5 11 0 0.36 0.33 11 5 0 -0.11 0.22 -11 5 0 0.00 0.53 11 5 0 0.27 0.25 11 -5 0 0.49 0.35 -11 -5 0 -0.20 0.48 -5 11 0 0.11 0.38 5 -11 0 0.51 0.57 -5 -11 0 0.23 0.69 5 11 0 -0.36 0.24 11 -7 0 0.67 0.52 -11 7 0 -1.03 0.42 7 -11 0 -0.65 0.36 11 7 0 0.18 0.29 -7 11 0 0.25 0.45 -7 11 0 -0.04 0.38 11 7 0 -0.44 0.23 7 11 0 -0.25 0.23 -11 -7 0 -0.20 0.55 -7 -11 0 -0.41 0.71 -11 -9 0 0.57 0.78 9 11 0 0.16 0.26 -11 9 0 -0.19 0.46 11 9 0 -0.28 0.24 -9 -11 0 0.28 0.82 9 -11 0 0.03 0.54 11 -9 0 0.49 0.55 -9 11 0 0.22 0.51 -11 -11 0 0.24 0.93 11 -11 0 -0.35 0.52 11 11 0 -0.26 0.31 -11 11 0 0.62 0.50 0 -12 0 2.72 0.88 12 0 0 0.37 0.32 12 0 0 1.35 0.48 -12 0 0 1.18 0.73 0 12 0 1.57 0.56 -12 -2 0 15.13 1.64 12 2 0 13.27 1.28 -2 12 0 14.00 1.48 -12 2 0 9.09 1.45 -12 2 0 15.26 1.60 2 -12 0 13.32 1.78 12 2 0 12.03 1.41 -2 -12 0 11.92 1.80 12 -2 0 14.07 1.48 2 12 0 13.39 1.49 4 -12 0 6.67 1.10 12 4 0 6.43 0.88 4 -12 0 8.63 1.42 -12 4 0 6.86 1.24 4 12 0 6.42 1.05 -12 -4 0 5.75 1.21 -4 -12 0 5.98 1.30 12 -4 0 5.78 1.02 12 4 0 6.46 1.01 -4 12 0 6.43 1.05 6 12 0 90.06 4.44 12 -6 0 84.87 4.56 -6 12 0 91.42 4.38 -6 12 0 89.18 4.18 -6 -12 0 89.00 5.03 6 -12 0 89.44 4.50 -12 6 0 84.39 4.51 12 6 0 90.12 4.31 8 12 0 279.75 11.04 8 -12 0 290.44 11.48 -8 -12 0 276.87 11.77 12 8 0 273.02 10.91 12 -8 0 269.35 11.47 -8 12 0 287.01 10.95 -12 8 0 265.51 11.10 12 8 0 275.42 10.83 -10 -12 0 -0.46 0.91 -10 12 0 0.76 0.49 -12 -10 0 1.01 1.01 -12 10 0 0.53 0.56 10 -12 0 0.97 0.68 10 12 0 0.54 0.40 12 -10 0 0.31 0.58 12 10 0 0.25 0.31 -12 -12 0 0.79 1.10 12 -12 0 2.50 0.90 -12 12 0 2.71 0.88 12 12 0 1.09 0.59 13 -1 0 -0.30 0.28 -13 -1 0 0.17 0.73 13 1 0 -0.05 0.28 13 1 0 -0.15 0.23 1 -13 0 -1.29 0.52 1 13 0 0.09 0.36 -1 13 0 -0.33 0.33 -1 -13 0 0.72 0.75 -3 -13 0 0.56 0.62 13 3 0 -0.19 0.27 3 13 0 0.84 0.48 13 -3 0 -0.48 0.28 -13 3 0 -0.28 0.47 13 3 0 0.43 0.30 -13 -3 0 -0.43 0.64 -3 13 0 -0.12 0.36 3 -13 0 0.24 0.63 -5 13 0 0.29 0.42 -13 5 0 -0.04 0.50 13 5 0 -0.55 0.27 -13 -5 0 -0.38 0.69 5 -13 0 -0.49 0.44 -5 -13 0 -1.02 0.71 5 13 0 -0.25 0.33 13 -5 0 0.16 0.36 7 13 0 0.58 0.32 -7 -13 0 -0.24 0.72 7 -13 0 -0.45 0.49 13 -7 0 -0.40 0.32 -13 7 0 -0.82 0.42 13 7 0 -0.09 0.32 13 9 0 -0.15 0.33 13 -9 0 0.55 0.64 -9 -13 0 -0.30 0.93 -13 9 0 0.05 0.57 9 -13 0 0.58 0.63 9 13 0 -0.28 0.28 13 -11 0 -0.71 0.54 11 -13 0 0.80 0.69 13 11 0 0.27 0.42 -11 -13 0 0.42 0.98 -13 11 0 0.31 0.55 11 13 0 -0.47 0.39 0 14 0 28.23 2.10 14 0 0 24.69 1.91 0 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19.49 1.98 9 -1 -20 16.51 2.05 -1 9 20 18.67 2.19 -9 1 -20 17.40 2.37 -1 -9 -20 14.96 2.31 1 -9 -20 17.42 2.52 -9 -1 -20 15.46 2.26 -9 1 20 15.99 1.94 9 1 -20 15.61 1.99 1 9 20 15.18 2.05 -1 -9 20 14.69 2.17 -1 9 -20 19.19 2.21 3 9 -20 -0.22 0.49 -9 -3 20 0.61 0.66 9 3 20 -0.88 0.56 3 -9 20 0.80 0.60 -3 9 20 -0.13 0.58 -3 -9 -20 0.65 0.85 -9 3 -20 1.00 0.78 9 -3 -20 0.44 0.46 -3 -9 20 0.59 0.80 3 -9 -20 0.39 0.73 -9 -3 -20 -0.36 0.74 3 9 20 0.20 0.52 9 3 -20 0.37 0.48 -3 9 -20 0.18 0.53 -9 3 20 0.21 0.49 0 -1 -21 0.65 0.63 0 -1 21 -0.26 0.36 -1 0 21 -0.79 0.47 -1 0 -21 -0.38 0.46 0 1 -21 0.00 0.49 1 0 -21 0.42 0.54 1 0 21 0.05 0.39 2 -1 -21 6.01 1.23 -2 -1 21 4.26 1.07 -1 -2 -21 6.35 1.24 1 -2 21 5.68 1.12 1 2 -21 4.10 1.00 -1 2 21 5.71 1.07 -2 1 -21 5.86 1.16 -1 -2 21 6.26 1.17 2 -1 21 3.80 0.95 -2 1 21 4.85 1.06 2 1 -21 6.61 1.27 -2 -1 -21 5.05 1.10 -1 2 -21 7.40 1.23 1 -2 -21 4.39 1.07 1 2 21 6.10 1.11 -3 0 21 1.13 0.63 0 -3 21 0.06 0.41 0 3 -21 -0.19 0.50 0 -3 -21 0.38 0.62 0 3 21 -0.05 0.46 3 0 -21 -0.36 0.45 3 -2 -21 80.26 4.50 -2 3 21 79.25 4.13 2 -3 21 78.49 4.41 3 2 21 83.36 4.18 2 3 -21 79.58 4.31 -3 -2 21 77.51 4.37 -2 -3 -21 80.04 4.40 -3 -2 -21 84.51 4.37 -2 -3 21 76.31 4.39 3 2 -21 76.92 4.33 -3 2 21 82.30 4.29 2 3 21 80.68 4.17 2 -3 -21 77.98 4.50 3 -2 21 73.73 4.28 4 -1 -21 0.52 0.67 -1 -4 -21 1.31 0.77 -4 -1 21 0.91 0.69 4 1 21 1.14 0.69 1 4 -21 0.76 0.61 1 -4 21 0.97 0.60 -1 4 21 0.99 0.62 -1 4 -21 1.03 0.60 -4 1 21 0.53 0.60 1 4 21 -0.09 0.53 1 -4 -21 -0.28 0.51 4 1 -21 1.12 0.64 -1 -4 21 1.70 0.56 -4 3 -21 0.70 0.61 3 4 -21 0.54 0.61 4 -3 -21 0.55 0.72 3 -4 21 0.69 0.51 4 3 21 0.58 0.63 -3 -4 -21 0.23 0.62 -4 -3 21 0.18 0.60 -3 4 21 0.23 0.55 -4 3 21 -0.02 0.57 -4 3 21 1.13 0.60 3 -4 -21 0.03 0.61 3 4 21 0.79 0.62 -3 -4 21 -0.15 0.50 4 3 -21 0.68 0.67 4 -3 21 1.75 0.64 -3 4 -21 0.28 0.54 0 5 -21 -0.11 0.42 0 5 21 0.00 0.55 5 0 -21 0.49 0.64 0 -5 -21 0.14 0.66 -5 0 -21 0.91 0.70 0 -5 21 0.37 0.53 -5 0 21 0.03 0.53 -5 -2 21 0.44 0.57 5 -2 -21 2.02 0.88 -2 5 21 0.97 0.63 -5 2 -21 2.38 0.85 2 -5 21 0.72 0.60 2 5 -21 2.17 0.77 5 2 21 0.47 0.63 -2 -5 -21 -0.24 0.77 5 -2 21 1.86 0.68 5 2 -21 0.20 0.55 -2 -5 21 0.90 0.48 2 -5 -21 2.18 0.88 -5 2 21 0.96 0.63 2 5 21 1.07 0.61 5 4 21 2.72 0.91 4 5 -21 1.04 0.71 -5 4 -21 1.56 0.73 4 -5 21 0.85 0.61 -4 5 21 2.96 0.91 -5 -4 21 1.02 0.69 -4 -5 -21 1.11 0.82 5 -4 -21 1.79 0.85 5 4 -21 1.30 0.81 4 5 21 1.21 0.68 4 -5 -21 1.21 0.84 -4 -5 21 -0.45 0.47 -4 5 -21 1.80 0.70 5 -4 21 2.47 0.74 -5 4 21 1.69 0.77 -6 1 -21 16.16 2.18 1 6 -21 15.41 1.80 -1 6 21 12.20 1.70 -6 -1 21 11.83 1.78 6 1 21 13.20 1.71 1 -6 21 16.45 2.03 6 -1 -21 16.41 2.10 -1 -6 -21 16.14 2.19 1 6 21 15.55 1.89 -1 -6 21 13.59 1.84 1 -6 -21 17.30 2.29 6 1 -21 14.28 1.96 -6 -1 -21 19.94 2.33 -6 1 21 16.04 1.92 -3 -6 -21 11.77 1.87 -6 -3 21 10.68 1.68 6 -3 -21 10.37 1.61 3 6 -21 13.81 1.77 -6 3 -21 9.49 1.71 3 -6 21 9.87 1.62 6 3 21 11.70 1.68 -3 6 21 11.01 1.64 -6 3 21 12.63 1.67 6 -3 21 12.16 1.71 -3 -6 21 10.98 1.64 -3 6 -21 10.70 1.70 3 -6 -21 9.94 1.75 3 6 21 10.71 1.62 6 3 -21 11.75 1.74 -6 -5 21 3.64 1.10 -6 5 -21 6.46 1.38 6 -5 -21 6.62 1.28 5 6 -21 5.84 1.24 -5 6 21 4.34 1.15 5 -6 21 5.47 1.17 6 5 21 4.14 1.11 -5 6 -21 3.94 1.14 -6 5 21 5.55 1.21 5 -6 -21 3.40 1.02 6 5 -21 4.76 1.17 -5 -6 21 2.69 1.01 6 -5 21 4.56 1.18 5 6 21 4.15 1.09 -7 0 -21 0.49 0.81 0 7 21 -0.52 0.49 7 0 -21 0.26 0.42 0 -7 -21 0.46 0.79 -7 0 21 0.19 0.56 0 -7 21 0.38 0.52 -7 2 -21 3.17 1.16 -2 -7 -21 2.76 1.08 -2 7 21 4.14 1.06 2 -7 21 1.51 0.67 7 2 21 3.32 1.02 -7 -2 21 2.16 0.90 2 7 -21 3.18 0.91 7 -2 -21 4.06 0.95 7 2 -21 3.52 1.06 -2 7 -21 3.91 0.97 -7 -2 -21 3.09 1.14 2 7 21 1.61 0.84 -2 -7 21 2.00 0.82 -7 2 21 2.60 0.84 2 -7 -21 2.08 1.08 -7 4 -21 6.08 1.43 7 4 21 9.45 1.60 -4 7 21 7.54 1.43 -7 -4 21 6.20 1.37 7 -4 -21 6.52 1.28 4 -7 21 10.03 1.61 4 7 -21 6.35 1.28 -4 -7 -21 8.09 1.60 7 -4 21 9.07 1.53 7 4 -21 8.65 1.53 -7 4 21 7.45 1.33 4 -7 -21 7.76 1.63 -7 4 21 7.03 1.33 -7 -4 -21 8.19 1.56 -4 -7 21 6.03 1.28 4 7 21 7.46 1.44 -4 7 -21 7.65 1.46 8 1 21 8.16 1.46 1 8 -21 6.69 1.20 -1 8 21 8.81 1.51 8 -1 -21 7.44 1.36 -8 -1 21 8.89 1.54 -8 1 -21 6.51 1.39 -1 -8 -21 12.30 2.01 1 -8 21 6.42 1.29 1 8 21 7.63 1.46 -8 1 21 7.94 1.37 1 -8 -21 8.45 1.72 -8 -1 -21 7.06 1.56 8 1 -21 6.97 1.32 -1 -8 21 5.91 1.33 -8 -3 21 -0.07 0.64 3 8 -21 1.29 0.65 -3 8 21 0.53 0.65 -3 -8 -21 0.36 0.87 8 -3 -21 0.88 0.51 8 3 21 0.71 0.71 3 -8 21 0.64 0.60 -8 3 -21 0.21 0.71 3 -8 -21 0.01 0.71 3 8 21 -0.32 0.47 -3 8 -21 2.54 0.74 -8 -3 -21 1.37 0.95 -8 3 21 -0.28 0.50 -3 -8 21 0.94 0.80 8 3 -21 0.99 0.49 0 0 22 -0.28 0.40 0 0 -22 1.38 0.70 -1 1 22 7.81 1.34 1 -1 -22 9.77 1.56 -1 1 -22 9.47 1.45 -1 -1 22 6.15 1.19 -1 -1 -22 5.68 1.20 1 -1 22 8.65 1.39 1 1 -22 7.52 1.38 0 -2 -22 4.12 1.07 -2 0 -22 3.60 0.94 2 0 -22 3.33 0.99 -2 0 22 2.78 0.87 0 -2 22 4.17 0.90 0 2 -22 4.15 1.00 2 -2 -22 0.15 0.61 -2 -2 22 0.11 0.53 2 2 -22 -0.15 0.55 2 2 22 -0.57 0.41 2 -2 22 0.06 0.51 -2 -2 -22 -0.51 0.50 1 -3 22 15.26 1.87 1 3 -22 11.44 1.62 -1 -3 -22 16.03 2.02 3 -1 -22 12.09 1.85 -1 3 22 15.90 1.76 -3 -1 22 11.50 1.70 -1 3 -22 13.77 1.70 -1 -3 22 14.12 1.80 -3 1 22 16.68 1.90 1 -3 -22 14.92 1.99 1 3 22 13.75 1.68 3 1 -22 15.08 1.94 -3 -3 -22 3.72 0.99 3 3 -22 2.27 0.93 -3 -3 22 0.54 0.64 3 -3 22 0.31 0.56 -3 3 22 2.05 0.71 3 3 22 1.05 0.70 3 -3 -22 2.18 0.96 -4 0 22 8.01 1.43 0 4 -22 8.18 1.34 0 -4 22 8.88 1.46 0 4 22 11.25 1.58 4 0 -22 9.36 1.60 0 -4 -22 8.75 1.59 4 2 22 0.89 0.64 -2 -4 -22 1.67 0.82 -2 4 22 0.12 0.58 4 -2 -22 0.31 0.57 2 4 -22 0.74 0.66 2 -4 22 -0.08 0.45 -4 -2 22 -0.08 0.59 -4 2 22 1.56 0.68 2 -4 -22 0.76 0.79 4 -2 22 1.61 0.60 -2 -4 22 0.30 0.50 4 2 -22 -0.13 0.56 2 4 22 -0.41 0.51 4 -4 22 -0.37 0.46 -4 4 -22 1.09 0.65 -4 4 22 -0.44 0.49 4 4 22 1.14 0.70 4 -4 -22 -0.06 0.62 -4 -4 22 -0.85 0.50 4 4 -22 -0.39 0.50 -5 -1 22 83.67 4.55 -1 -5 -22 65.41 4.33 1 5 -22 78.28 4.16 -1 5 22 77.99 4.28 5 -1 -22 74.01 4.44 1 -5 22 71.81 4.40 -1 -5 22 66.60 4.25 -5 1 22 83.85 4.44 1 -5 -22 79.28 4.67 5 1 -22 70.03 4.32 1 5 22 83.94 4.34 -5 3 -22 1.30 0.76 3 -5 22 0.61 0.53 5 3 22 0.58 0.67 5 -3 -22 -0.28 0.48 3 5 -22 0.29 0.62 -3 -5 -22 0.67 0.74 -5 -3 22 0.34 0.61 -3 5 22 1.41 0.71 -3 -5 22 0.00 0.50 3 -5 -22 0.83 0.79 5 -3 22 0.84 0.56 -5 3 22 0.27 0.58 5 3 -22 -0.33 0.49 3 5 22 0.66 0.62 5 5 -22 3.66 1.10 -5 -5 22 5.16 1.28 5 -5 -22 6.23 1.46 -5 5 -22 6.08 1.37 5 5 22 6.85 1.34 -5 5 22 5.84 1.23 5 -5 22 5.51 1.15 -6 0 -22 35.79 3.07 0 -6 -22 28.19 2.86 6 0 -22 27.21 2.69 0 6 22 26.02 2.50 -6 0 22 33.35 2.60 0 -6 22 26.71 2.66 -6 -2 22 4.42 1.15 6 -2 -22 3.73 1.08 2 -6 22 1.75 0.81 2 6 -22 3.66 0.97 -6 2 -22 6.32 1.41 -2 6 22 4.98 1.07 6 2 22 5.87 1.25 -2 -6 -22 3.45 1.14 2 -6 -22 2.36 1.03 -2 -6 22 3.07 0.85 -6 2 22 3.25 0.98 6 2 -22 3.62 1.07 2 6 22 4.56 1.13 6 4 22 4.40 1.13 4 6 -22 3.65 1.04 6 -4 -22 4.82 1.08 -6 -4 22 5.03 1.16 -6 4 -22 6.54 1.36 -4 -6 -22 4.28 1.21 4 -6 22 4.68 1.22 -4 6 22 2.99 0.96 6 -4 22 3.49 0.94 -4 -6 22 3.31 1.05 4 6 22 5.28 1.20 -6 4 22 5.98 1.24 6 4 -22 2.75 0.96 4 -6 -22 3.45 1.08 -4 6 -22 5.61 1.23 1 7 -22 0.08 0.59 -1 -7 -22 0.91 0.83 -7 1 -22 0.14 0.78 -1 7 22 1.46 0.74 7 -1 -22 0.66 0.45 -7 -1 22 -0.30 0.64 1 -7 22 0.00 0.52 -7 1 22 1.36 0.75 1 -7 -22 0.52 0.73 -7 -1 -22 0.53 0.72 7 1 -22 0.42 0.56 -1 -7 22 0.48 0.62 1 7 22 0.70 0.62 7 3 22 0.82 0.76 3 7 -22 1.29 0.72 3 -7 22 1.44 0.67 7 -3 -22 0.97 0.59 -7 -3 22 -0.65 0.58 -7 3 -22 0.98 0.72 -3 7 22 1.22 0.67 -3 7 -22 1.63 0.66 7 3 -22 0.16 0.62 3 7 22 0.34 0.58 3 -7 -22 0.16 0.74 -3 -7 22 -1.20 0.43 -7 3 22 0.68 0.64 -1 0 23 -1.28 0.43 0 -1 23 0.90 0.51 -1 0 -23 -0.15 0.51 0 1 -23 -0.06 0.57 1 0 -23 0.32 0.62 0 -1 -23 0.43 0.58 -2 -1 23 -0.42 0.45 -1 -2 -23 0.96 0.75 1 2 -23 0.69 0.61 1 -2 23 -1.00 0.42 2 -1 -23 0.21 0.59 2 1 -23 -0.41 0.54 -1 -2 23 -0.36 0.42 -1 2 -23 0.10 0.58 -2 1 23 0.67 0.60 1 -2 -23 0.68 0.70 -2 -1 -23 0.32 0.55 0 -3 -23 -0.50 0.51 3 0 -23 -0.47 0.50 0 -3 23 0.40 0.52 -3 0 23 0.58 0.64 0 3 -23 0.13 0.61 -2 -3 -23 -0.57 0.58 2 -3 23 -0.23 0.46 -3 -2 23 -1.32 0.50 2 3 -23 -0.23 0.50 3 -2 -23 0.24 0.58 3 2 -23 0.13 0.54 2 3 23 -0.08 0.59 2 -3 -23 -0.11 0.51 -2 -3 23 -0.15 0.47 3 -2 23 -0.11 0.51 4 -1 -23 15.51 2.10 -1 -4 -23 16.28 2.14 -1 4 23 16.63 1.95 -4 -1 23 16.80 2.07 1 -4 23 15.36 1.99 1 4 -23 18.50 2.06 -1 -4 23 16.24 2.05 4 1 -23 17.10 2.17 1 4 23 15.70 1.89 -4 1 23 19.98 2.17 1 -4 -23 16.91 2.22 -3 4 23 3.10 0.93 3 -4 23 3.52 0.89 4 -3 -23 1.47 0.85 -3 -4 -23 4.68 1.17 -4 -3 23 2.59 0.94 3 4 -23 2.74 0.90 4 3 23 5.02 1.15 4 3 -23 2.13 0.85 3 -4 -23 2.28 0.96 3 4 23 1.09 0.78 4 -3 23 1.23 0.63 -3 -4 23 2.46 0.88 -5 0 23 -0.57 0.56 5 0 -23 -0.02 0.51 0 5 23 0.94 0.67 0 -5 -23 -0.08 0.59 0 -5 23 0.79 0.58 -2 5 23 20.02 2.14 5 -2 -23 18.99 2.36 -2 -5 -23 19.28 2.38 -5 -2 23 23.84 2.44 2 5 -23 23.27 2.28 2 -5 23 20.82 2.35 -2 -5 23 18.36 2.21 -5 2 23 19.02 2.11 2 -5 -23 13.93 2.14 5 2 -23 20.27 2.33 2 5 23 19.14 2.15 0 0 -24 23.35 2.41 1 -1 -24 0.71 0.61 -1 -1 24 0.81 0.54 -1 1 -24 0.13 0.54 -1 -1 -24 0.22 0.66 1 1 -24 -0.21 0.57 0 -2 24 22.43 2.37 0 -2 -24 21.29 2.41 0 2 -24 27.67 2.47 2 0 -24 24.92 2.53 -2 0 24 25.50 2.44 2 -2 -24 5.01 1.21 -2 -2 24 4.61 1.12 -2 -2 -24 4.03 1.08 2 2 -24 8.59 1.49 2 -2 24 5.69 1.12 1 -3 24 -1.02 0.49 -3 -1 24 -0.92 0.54 -1 -3 -24 1.62 0.76 3 -1 -24 -0.56 0.54 1 3 -24 0.41 0.59 1 -3 -24 -0.19 0.63 3 1 -24 0.53 0.56 -1 -3 24 -0.04 0.45 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 41088 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z' 'x, -y, -z+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+3/4, x+5/4, -z+5/4' '-y+3/4, -x+3/4, -z+3/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z' '-x, y, z-1/2' '-y-1/4, -x-3/4, z-3/4' 'y-1/4, x-1/4, z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' '-y+1/4, -x-1/4, z-1/4' 'y+1/4, x+1/4, z+1/4' 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 Ga1 Ga 0.42147(2) 0.37248(2) 0.18813(2) 0.01595(13) Uani 0.5 1 d . . P . . Zn1 Zn 0.42147(2) 0.37248(2) 0.18813(2) 0.01595(13) Uani 0.5 1 d . . P . . S1 S 0.54618(6) 0.46004(6) 0.12622(5) 0.02428(19) Uani 1 1 d . . . . . S2 S 0.33210(8) 0.5000 0.2500 0.0183(2) Uani 1 2 d S T P . . S3 S 0.5000 0.2500 0.26424(5) 0.0207(2) Uani 1 2 d S T P . . Na1 Na 0.38330(12) 0.36670(12) 0.3750 0.0368(5) Uani 1 2 d S T P . . Na2 Na 0.34000(16) 0.12142(18) 0.26359(15) 0.0894(10) Uani 1 1 d . . . . . 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 Ga1 0.01563(18) 0.01454(18) 0.01767(19) -0.00213(12) 0.00172(12) 0.00019(11) Zn1 0.01563(18) 0.01454(18) 0.01767(19) -0.00213(12) 0.00172(12) 0.00019(11) S1 0.0238(4) 0.0162(3) 0.0328(4) -0.0013(3) 0.0136(3) -0.0007(3) S2 0.0141(4) 0.0183(5) 0.0224(5) -0.0082(4) 0.000 0.000 S3 0.0219(5) 0.0196(5) 0.0205(5) 0.000 0.000 0.0002(4) Na1 0.0415(7) 0.0415(7) 0.0275(10) 0.0034(7) 0.0034(7) 0.0011(9) Na2 0.0452(12) 0.0819(17) 0.141(2) -0.0621(16) 0.0404(13) -0.0394(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 _geom_angle_publ_flag S1 Ga1 S1 118.10(2) . 20_656 ? S1 Ga1 S2 104.50(3) . . ? S1 Ga1 S2 101.27(3) 20_656 . ? S1 Ga1 S3 109.45(3) . . ? S1 Ga1 S3 110.10(3) 20_656 . ? S2 Ga1 S3 113.17(3) . . ? S1 Ga1 Na2 63.60(5) . 10_554 ? S1 Ga1 Na2 153.85(5) 20_656 10_554 ? S2 Ga1 Na2 103.33(6) . 10_554 ? S3 Ga1 Na2 51.24(3) . 10_554 ? S1 Ga1 Na2 143.23(5) . 25 ? S1 Ga1 Na2 55.25(4) 20_656 25 ? S2 Ga1 Na2 51.32(4) . 25 ? S3 Ga1 Na2 106.07(5) . 25 ? Na2 Ga1 Na2 140.514(16) 10_554 25 ? S1 Ga1 Na1 127.57(3) . . ? S1 Ga1 Na1 113.75(3) 20_656 . ? S2 Ga1 Na1 56.87(4) . . ? S3 Ga1 Na1 56.66(4) . . ? Na2 Ga1 Na1 73.60(6) 10_554 . ? Na2 Ga1 Na1 67.07(6) 25 . ? S1 Ga1 Na1 57.86(3) . 11_544 ? S1 Ga1 Na1 97.46(4) 20_656 11_544 ? S2 Ga1 Na1 55.191(14) . 11_544 ? S3 Ga1 Na1 152.14(3) . 11_544 ? Na2 Ga1 Na1 103.77(5) 10_554 11_544 ? Na2 Ga1 Na1 86.02(5) 25 11_544 ? Na1 Ga1 Na1 108.88(3) . 11_544 ? Ga1 S1 Zn1 101.5 . 27_565 ? Ga1 S1 Ga1 101.51(3) . 27_565 ? Zn1 S1 Ga1 0.0 27_565 27_565 ? Ga1 S1 Na2 156.20(7) . 11_544 ? Zn1 S1 Na2 83.88(5) 27_565 11_544 ? Ga1 S1 Na2 83.88(5) 27_565 11_544 ? Ga1 S1 Na1 83.18(4) . 11_544 ? Zn1 S1 Na1 145.86(4) 27_565 11_544 ? Ga1 S1 Na1 145.86(4) 27_565 11_544 ? Na2 S1 Na1 79.84(5) 11_544 11_544 ? Ga1 S1 Na2 75.67(4) . 10_554 ? Zn1 S1 Na2 88.62(6) 27_565 10_554 ? Ga1 S1 Na2 88.62(6) 27_565 10_554 ? Na2 S1 Na2 127.94(7) 11_544 10_554 ? Na1 S1 Na2 124.92(6) 11_544 10_554 ? Ga1 S1 Na2 108.45(5) . 13 ? Zn1 S1 Na2 127.17(5) 27_565 13 ? Ga1 S1 Na2 127.17(5) 27_565 13 ? Na2 S1 Na2 85.36(9) 11_544 13 ? Na1 S1 Na2 81.27(5) 11_544 13 ? Na2 S1 Na2 59.44(7) 10_554 13 ? Zn1 S2 Ga1 0.0 6_565 6_565 ? Zn1 S2 Ga1 120.3 6_565 . ? Ga1 S2 Ga1 120.25(4) 6_565 . ? Zn1 S2 Na2 149.22(5) 6_565 25 ? Ga1 S2 Na2 149.22(5) 6_565 25 ? Ga1 S2 Na2 87.21(5) . 25 ? Zn1 S2 Na2 87.21(5) 6_565 30 ? Ga1 S2 Na2 87.21(5) 6_565 30 ? Ga1 S2 Na2 149.22(5) . 30 ? Na2 S2 Na2 71.10(11) 25 30 ? Zn1 S2 Na1 84.95(2) 6_565 . ? Ga1 S2 Na1 84.95(2) 6_565 . ? Ga1 S2 Na1 82.31(4) . . ? Na2 S2 Na1 85.46(7) 25 . ? Na2 S2 Na1 116.21(8) 30 . ? Zn1 S2 Na1 82.31(4) 6_565 11_544 ? Ga1 S2 Na1 82.31(4) 6_565 11_544 ? Ga1 S2 Na1 84.95(2) . 11_544 ? Na2 S2 Na1 116.21(8) 25 11_544 ? Na2 S2 Na1 85.46(7) 30 11_544 ? Na1 S2 Na1 154.26(6) . 11_544 ? Ga1 S3 Zn1 106.0 . 10_554 ? Ga1 S3 Ga1 105.99(4) . 10_554 ? Zn1 S3 Ga1 0.0 10_554 10_554 ? Ga1 S3 Na2 84.96(5) . 10_554 ? Zn1 S3 Na2 94.73(7) 10_554 10_554 ? Ga1 S3 Na2 94.73(7) 10_554 10_554 ? Ga1 S3 Na2 94.72(7) . . ? Zn1 S3 Na2 84.96(5) 10_554 . ? Ga1 S3 Na2 84.96(5) 10_554 . ? Na2 S3 Na2 179.48(13) 10_554 . ? Ga1 S3 Na1 168.30(3) . 10_554 ? Zn1 S3 Na1 81.81(3) 10_554 10_554 ? Ga1 S3 Na1 81.81(3) 10_554 10_554 ? Na2 S3 Na1 85.72(5) 10_554 10_554 ? Na2 S3 Na1 94.65(7) . 10_554 ? Ga1 S3 Na1 81.81(3) . . ? Zn1 S3 Na1 168.30(3) 10_554 . ? Ga1 S3 Na1 168.30(3) 10_554 . ? Na2 S3 Na1 94.65(7) 10_554 . ? Na2 S3 Na1 85.72(5) . . ? Na1 S3 Na1 91.92(7) 10_554 . ? S3 Na1 S3 88.08(7) . 7_545 ? S3 Na1 S2 162.32(5) . 12_454 ? S3 Na1 S2 82.14(2) 7_545 12_454 ? S3 Na1 S2 82.14(2) . . ? S3 Na1 S2 162.32(5) 7_545 . ? S2 Na1 S2 110.83(8) 12_454 . ? S3 Na1 S1 90.98(3) . 6_565 ? S3 Na1 S1 91.57(3) 7_545 6_565 ? S2 Na1 S1 103.93(4) 12_454 6_565 ? S2 Na1 S1 73.99(3) . 6_565 ? S3 Na1 S1 91.57(3) . 12_454 ? S3 Na1 S1 90.98(3) 7_545 12_454 ? S2 Na1 S1 73.99(3) 12_454 12_454 ? S2 Na1 S1 103.93(4) . 12_454 ? S1 Na1 S1 176.46(9) 6_565 12_454 ? S3 Na1 Zn1 128.87(7) . 16 ? S3 Na1 Zn1 41.527(17) 7_545 16 ? S2 Na1 Zn1 40.822(13) 12_454 16 ? S2 Na1 Zn1 148.47(7) . 16 ? S1 Na1 Zn1 97.130(17) 6_565 16 ? S1 Na1 Zn1 83.170(17) 12_454 16 ? S3 Na1 Ga1 128.87(7) . 16 ? S3 Na1 Ga1 41.527(17) 7_545 16 ? S2 Na1 Ga1 40.822(13) 12_454 16 ? S2 Na1 Ga1 148.47(7) . 16 ? S1 Na1 Ga1 97.130(17) 6_565 16 ? S1 Na1 Ga1 83.170(17) 12_454 16 ? Zn1 Na1 Ga1 0.0 16 16 ? S3 Na1 Ga1 41.528(17) . . ? S3 Na1 Ga1 128.87(7) 7_545 . ? S2 Na1 Ga1 148.47(7) 12_454 . ? S2 Na1 Ga1 40.823(12) . . ? S1 Na1 Ga1 83.171(17) 6_565 . ? S1 Na1 Ga1 97.129(17) 12_454 . ? Zn1 Na1 Ga1 170.3 16 . ? Ga1 Na1 Ga1 170.34(7) 16 . ? S3 Na1 Zn1 129.245(12) . 12_454 ? S3 Na1 Zn1 100.316(13) 7_545 12_454 ? S2 Na1 Zn1 39.863(19) 12_454 12_454 ? S2 Na1 Zn1 97.28(5) . 12_454 ? S1 Na1 Zn1 137.97(6) 6_565 12_454 ? S1 Na1 Zn1 38.96(2) 12_454 12_454 ? Zn1 Na1 Zn1 68.776(15) 16 12_454 ? Ga1 Na1 Zn1 68.776(15) 16 12_454 ? Ga1 Na1 Zn1 117.2 . 12_454 ? S3 Na1 Ga1 100.317(13) . 6_565 ? S3 Na1 Ga1 129.245(12) 7_545 6_565 ? S2 Na1 Ga1 97.28(5) 12_454 6_565 ? S2 Na1 Ga1 39.863(19) . 6_565 ? S1 Na1 Ga1 38.96(2) 6_565 6_565 ? S1 Na1 Ga1 137.97(6) 12_454 6_565 ? Zn1 Na1 Ga1 117.2 16 6_565 ? Ga1 Na1 Ga1 117.20(3) 16 6_565 ? Ga1 Na1 Ga1 68.777(15) . 6_565 ? Zn1 Na1 Ga1 111.3 12_454 6_565 ? S3 Na2 S2 173.81(14) . 25 ? S3 Na2 S1 102.64(7) . 12_454 ? S2 Na2 S1 78.81(5) 25 12_454 ? S3 Na2 S1 81.27(6) . 10_554 ? S2 Na2 S1 96.52(6) 25 10_554 ? S1 Na2 S1 171.54(12) 12_454 10_554 ? S3 Na2 Na2 128.25(5) . 6 ? S2 Na2 Na2 54.45(5) 25 6 ? S1 Na2 Na2 118.64(12) 12_454 6 ? S1 Na2 Na2 62.50(7) 10_554 6 ? S3 Na2 S1 92.63(8) . 13_545 ? S2 Na2 S1 93.32(8) 25 13_545 ? S1 Na2 S1 92.35(9) 12_454 13_545 ? S1 Na2 S1 94.97(7) 10_554 13_545 ? Na2 Na2 S1 58.06(8) 6 13_545 ? S3 Na2 Ga1 43.80(3) . 10_554 ? S2 Na2 Ga1 135.65(7) 25 10_554 ? S1 Na2 Ga1 145.18(7) 12_454 10_554 ? S1 Na2 Ga1 40.73(3) 10_554 10_554 ? Na2 Na2 Ga1 87.53(5) 6 10_554 ? S1 Na2 Ga1 82.30(6) 13_545 10_554 ? S3 Na2 Zn1 43.80(3) . 10_554 ? S2 Na2 Zn1 135.65(7) 25 10_554 ? S1 Na2 Zn1 145.18(7) 12_454 10_554 ? S1 Na2 Zn1 40.73(3) 10_554 10_554 ? Na2 Na2 Zn1 87.53(5) 6 10_554 ? S1 Na2 Zn1 82.30(6) 13_545 10_554 ? Ga1 Na2 Zn1 0.000(15) 10_554 10_554 ? S3 Na2 Ga1 137.55(8) . 25 ? S2 Na2 Ga1 41.47(3) 25 25 ? S1 Na2 Ga1 40.87(3) 12_454 25 ? S1 Na2 Ga1 132.15(8) 10_554 25 ? Na2 Na2 Ga1 93.62(5) 6 25 ? S1 Na2 Ga1 106.69(7) 13_545 25 ? Ga1 Na2 Ga1 170.04(11) 10_554 25 ? Zn1 Na2 Ga1 170.0 10_554 25 ? S3 Na2 Zn1 137.55(8) . 25 ? S2 Na2 Zn1 41.47(3) 25 25 ? S1 Na2 Zn1 40.87(3) 12_454 25 ? S1 Na2 Zn1 132.15(8) 10_554 25 ? Na2 Na2 Zn1 93.62(5) 6 25 ? S1 Na2 Zn1 106.69(7) 13_545 25 ? Ga1 Na2 Zn1 170.04(11) 10_554 25 ? Zn1 Na2 Zn1 170.04(11) 10_554 25 ? Ga1 Na2 Zn1 0.000(10) 25 25 ? S3 Na2 Na1 50.59(4) . . ? S2 Na2 Na1 130.10(7) 25 . ? S1 Na2 Na1 52.18(4) 12_454 . ? S1 Na2 Na1 130.68(6) 10_554 . ? Na2 Na2 Na1 154.61(15) 6 . ? S1 Na2 Na1 97.01(7) 13_545 . ? Ga1 Na2 Na1 94.16(5) 10_554 . ? Zn1 Na2 Na1 94.16(5) 10_554 . ? Ga1 Na2 Na1 89.04(5) 25 . ? Zn1 Na2 Na1 89.04(5) 25 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ga1 S1 2.2822(9) . ? Ga1 S1 2.3017(8) 20_656 ? Ga1 S2 2.3191(6) . ? Ga1 S3 2.3548(7) . ? Ga1 Na2 3.389(2) 10_554 ? Ga1 Na2 3.498(2) 25 ? Ga1 Na1 3.5156(7) . ? Ga1 Na1 3.6041(14) 11_544 ? S1 Zn1 2.3017(8) 27_565 ? S1 Ga1 2.3017(8) 27_565 ? S1 Na2 2.891(2) 11_544 ? S1 Na1 3.0737(9) 11_544 ? S1 Na2 3.133(2) 10_554 ? S1 Na2 3.275(3) 13 ? S2 Zn1 2.3191(6) 6_565 ? S2 Ga1 2.3191(6) 6_565 ? S2 Na2 2.734(2) 25 ? S2 Na2 2.734(2) 30 ? S2 Na1 2.9707(13) . ? S2 Na1 2.9707(14) 11_544 ? S3 Zn1 2.3548(7) 10_554 ? S3 Ga1 2.3548(7) 10_554 ? S3 Na2 2.6530(18) 10_554 ? S3 Na2 2.6530(18) . ? S3 Na1 2.9673(18) 10_554 ? S3 Na1 2.9673(18) . ? Na1 S3 2.9673(18) 7_545 ? Na1 S2 2.9707(13) 12_454 ? Na1 S1 3.0736(9) 6_565 ? Na1 S1 3.0736(9) 12_454 ? Na1 Zn1 3.5156(7) 16 ? Na1 Ga1 3.5156(7) 16 ? Na1 Zn1 3.6041(14) 12_454 ? Na1 Ga1 3.6041(14) 6_565 ? Na2 S2 2.734(2) 25 ? Na2 S1 2.891(2) 12_454 ? Na2 S1 3.133(2) 10_554 ? Na2 Na2 3.179(4) 6 ? Na2 S1 3.275(3) 13_545 ? Na2 Ga1 3.389(2) 10_554 ? Na2 Zn1 3.389(2) 10_554 ? Na2 Ga1 3.498(2) 25 ? Na2 Zn1 3.498(2) 25 ?