#------------------------------------------------------------------------------ #$Date: 2021-07-23 00:11:49 +0300 (Fri, 23 Jul 2021) $ #$Revision: 267695 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518913.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_4518913 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 Se4 Zn' _chemical_formula_weight 519.90 _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 13.43(3) _cell_length_b 13.43(3) _cell_length_c 19.15(5) _cell_measurement_reflns_used 1008 _cell_measurement_temperature 240(2) _cell_measurement_theta_max 27.98 _cell_measurement_theta_min 3.02 _cell_volume 3454(14) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker SMART' _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 240(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 0.0625 _diffrn_reflns_av_unetI/netI 0.0269 _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 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 19866 _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 28.574 _diffrn_reflns_theta_min 3.021 _exptl_absorpt_coefficient_mu 22.817 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.4063 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2008)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 4.000 _exptl_crystal_description rod _exptl_crystal_F_000 3680 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.646 _refine_diff_density_min -0.969 _refine_diff_density_rms 0.152 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 43 _refine_ls_number_reflns 1109 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.0313 _refine_ls_R_factor_gt 0.0229 _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^)+(0.0227P)^2^+23.2390P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0545 _refine_ls_wR_factor_ref 0.0566 _reflns_Friedel_coverage 0.000 _reflns_number_gt 922 _reflns_number_total 1109 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ae1c01270_si_003.cif _cod_data_source_block sad _cod_original_cell_volume 3453(18) _cod_original_sg_symbol_H-M 'I 41/a c d' _cod_database_code 4518913 _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 0.155 _shelx_estimated_absorpt_t_max 0.263 _shelx_res_file ; sad.res created by SHELXL-2014/7 TITL sad in I4(1)/acd CELL 0.71073 13.4286 13.4286 19.1509 90.000 90.000 90.000 ZERR 16.00 0.0317 0.0317 0.0460 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 SE ZN UNIT 16 48 64 16 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -33 SIZE 0.08 0.12 0.13 L.S. 10 BOND ACTA FMAP 2 PLAN 5 EXYZ GA1 ZN1 EADP GA1 ZN1 WGHT 0.022700 23.239002 FVAR 0.02306 GA1 1 0.421581 0.372123 0.188139 10.50000 0.01071 0.00951 = 0.01444 -0.00196 0.00171 0.00001 ZN1 4 0.421581 0.372123 0.188139 10.50000 0.01071 0.00951 = 0.01444 -0.00196 0.00171 0.00001 SE1 3 0.546596 0.462321 0.126286 11.00000 0.01579 0.01029 = 0.02266 -0.00053 0.00866 -0.00036 SE2 3 0.329704 0.500000 0.250000 10.50000 0.00792 0.01192 = 0.01858 -0.00760 0.00000 0.00000 SE3 3 0.500000 0.250000 0.266345 10.50000 0.01456 0.01263 = 0.01661 0.00000 0.00000 -0.00106 NA1 2 0.381646 0.368354 0.375000 10.50000 0.03309 0.03309 = 0.02169 0.00239 0.00239 0.00311 NA2 2 0.338853 0.124288 0.256819 11.00000 0.04151 0.08101 = 0.13193 -0.06977 0.04713 -0.04484 HKLF 4 REM sad in I4(1)/acd REM R1 = 0.0229 for 922 Fo > 4sig(Fo) and 0.0313 for all 1109 data REM 43 parameters refined using 0 restraints END WGHT 0.0227 23.2387 REM Highest difference peak 0.646, deepest hole -0.969, 1-sigma level 0.152 Q1 1 0.3067 0.1583 0.2458 11.00000 0.05 0.65 Q2 1 0.3460 0.1161 0.2957 11.00000 0.05 0.60 Q3 1 0.3584 0.3215 0.1865 11.00000 0.05 0.59 Q4 1 0.5078 0.4500 0.0919 11.00000 0.05 0.58 Q5 1 0.3803 0.4282 0.2385 11.00000 0.05 0.55 ; _shelx_res_checksum 74675 _shelx_hkl_file ; 1 -1 0 -0.04 0.05 -1 1 0 0.09 0.08 -1 -1 0 0.04 0.07 1 -1 0 0.12 0.09 -1 -1 0 0.06 0.05 1 1 0 0.05 0.06 0 -2 0 56.54 4.05 2 0 0 55.17 4.19 2 0 0 57.06 4.04 -2 0 0 54.20 4.70 -2 0 0 54.43 4.33 0 -2 0 58.67 4.33 0 2 0 57.85 4.73 -2 2 0 0.91 0.25 -2 -2 0 0.80 0.25 -2 2 0 1.20 0.27 2 2 0 0.97 0.21 -2 -2 0 0.82 0.22 1 -3 0 -0.02 0.15 -3 -1 0 0.15 0.13 3 1 0 0.18 0.15 -3 -1 0 0.10 0.13 1 -3 0 -0.26 0.10 1 -3 0 0.04 0.07 -1 3 0 0.27 0.18 -3 1 0 0.03 0.10 -1 -3 0 -0.17 0.11 3 -1 0 0.30 0.15 -3 1 0 0.18 0.21 1 3 0 -0.08 0.09 1 3 0 0.16 0.15 3 -1 0 0.21 0.16 -1 -3 0 -0.07 0.10 3 -3 0 -0.03 0.19 3 3 0 0.06 0.18 -3 3 0 0.15 0.24 -3 -3 0 -0.03 0.10 3 -3 0 0.27 0.14 3 3 0 0.00 0.20 -3 -3 0 0.02 0.15 -3 3 0 0.18 0.22 -4 -2 0 50.65 3.46 -4 -2 0 49.07 4.12 2 -4 0 42.73 3.78 2 -4 0 47.45 3.58 4 2 0 43.25 3.64 -2 4 0 53.81 4.12 -4 -2 0 47.81 3.77 2 -4 0 48.49 3.58 0 -4 0 8.16 0.73 -4 0 0 9.08 0.81 4 0 0 8.67 0.71 4 0 0 8.94 0.78 0 -4 0 9.05 0.78 0 4 0 7.23 0.83 0 4 0 8.24 0.65 -4 0 0 8.57 0.78 2 4 0 50.92 3.68 -4 2 0 49.16 4.15 -2 -4 0 48.30 3.85 4 -2 0 42.53 3.63 -4 2 0 46.06 3.92 2 4 0 55.34 4.25 -2 -4 0 50.16 3.57 4 -2 0 50.07 3.73 4 -4 0 473.74 35.40 -4 4 0 516.68 41.28 4 4 0 507.78 36.47 -4 4 0 467.75 37.81 4 4 0 517.17 41.33 -4 -4 0 502.92 35.27 4 -4 0 482.86 36.45 -4 -4 0 491.00 37.78 -3 5 0 -0.09 0.22 -5 -3 0 -0.14 0.18 5 3 0 0.58 0.27 3 -5 0 0.15 0.16 -5 -3 0 0.13 0.13 3 -5 0 -0.02 0.25 -3 5 0 0.33 0.27 1 -5 0 -0.27 0.20 -1 5 0 0.24 0.27 5 1 0 0.28 0.19 5 1 0 -0.28 0.25 -5 -1 0 -0.42 0.19 1 -5 0 0.12 0.26 -5 -1 0 -0.23 0.22 1 -5 0 -0.32 0.12 -1 -5 0 -0.24 0.22 -5 1 0 -0.38 0.16 5 -1 0 0.13 0.25 -5 1 0 0.02 0.33 1 5 0 -0.49 0.14 -1 -5 0 -0.14 0.21 1 5 0 0.00 0.27 5 -1 0 0.20 0.25 -5 3 0 -0.22 0.29 -3 -5 0 -0.04 0.19 5 -3 0 -0.09 0.20 3 5 0 -0.08 0.19 5 -3 0 -0.25 0.23 3 5 0 -0.07 0.26 -5 3 0 0.05 0.20 -3 -5 0 0.07 0.16 -5 -5 0 -0.11 0.23 5 -5 0 0.37 0.29 -5 5 0 0.10 0.33 -5 5 0 0.34 0.35 5 5 0 -0.17 0.25 5 5 0 -0.41 0.31 5 -5 0 0.02 0.26 -5 -5 0 0.19 0.18 4 -6 0 368.68 26.34 -4 6 0 354.59 28.09 6 4 0 355.90 27.12 6 4 0 374.38 30.70 -4 6 0 391.98 30.69 4 -6 0 369.38 27.04 -6 -4 0 344.74 28.08 -6 -4 0 372.17 26.16 2 -6 0 40.50 3.35 -6 -2 0 40.72 3.60 6 2 0 39.98 3.24 -6 -2 0 36.92 3.32 -6 -2 0 42.25 3.01 -2 6 0 45.01 3.63 2 -6 0 43.87 3.10 2 -6 0 39.65 3.16 6 0 0 2.12 0.34 6 0 0 1.46 0.37 0 -6 0 1.86 0.36 0 -6 0 1.19 0.32 0 6 0 2.18 0.22 -6 0 0 1.44 0.37 -6 0 0 2.09 0.33 0 6 0 1.57 0.37 -6 2 0 40.52 3.42 -2 -6 0 38.68 3.23 6 -2 0 40.36 3.15 2 6 0 41.44 3.04 -2 -6 0 41.85 3.01 -6 2 0 38.22 3.30 6 -2 0 37.76 3.05 2 6 0 42.94 3.57 6 -4 0 368.32 27.22 4 6 0 390.23 30.86 -4 -6 0 372.86 26.29 6 -4 0 346.10 26.41 4 6 0 369.80 27.17 -4 -6 0 356.76 28.18 -6 4 0 379.85 30.72 -6 4 0 357.26 28.25 6 -6 0 3.92 0.56 -6 -6 0 3.60 0.40 6 6 0 2.18 0.63 6 6 0 3.77 0.57 -6 6 0 4.02 0.62 6 -6 0 3.10 0.58 -6 -6 0 2.12 0.48 -6 6 0 3.59 0.66 -7 -5 0 -0.29 0.25 5 -7 0 0.27 0.30 7 5 0 0.65 0.49 -5 7 0 0.07 0.34 -7 -5 0 0.21 0.22 7 5 0 0.24 0.38 5 -7 0 0.05 0.35 -5 7 0 0.20 0.42 3 -7 0 -0.29 0.29 7 3 0 -0.18 0.32 -7 -3 0 -0.04 0.16 3 -7 0 -0.04 0.23 -3 7 0 0.06 0.32 -7 -3 0 0.18 0.24 3 -7 0 -0.07 0.18 1 -7 0 0.08 0.27 7 1 0 0.19 0.33 7 1 0 0.01 0.22 1 -7 0 -0.25 0.31 -1 7 0 0.02 0.15 -1 7 0 -0.45 0.31 -7 -1 0 0.04 0.32 -7 -1 0 -0.34 0.24 7 -1 0 -0.26 0.27 -1 -7 0 -0.30 0.27 1 7 0 -0.19 0.32 -7 1 0 0.24 0.24 -7 1 0 -0.66 0.35 -1 -7 0 -0.26 0.23 1 7 0 0.01 0.19 7 -1 0 -0.52 0.25 -3 -7 0 0.08 0.26 -7 3 0 0.00 0.34 3 7 0 -0.02 0.27 3 7 0 0.10 0.34 7 -3 0 0.46 0.34 -3 -7 0 -0.38 0.25 7 -3 0 -0.15 0.25 -7 3 0 0.59 0.21 7 -5 0 0.11 0.36 -5 -7 0 0.08 0.28 -5 -7 0 0.25 0.27 7 -5 0 0.27 0.39 5 7 0 -0.08 0.40 5 7 0 -0.03 0.36 -7 5 0 -0.35 0.35 -7 7 0 0.52 0.51 7 7 0 -0.11 0.47 -7 -7 0 -0.06 0.34 7 -7 0 0.25 0.44 7 7 0 0.70 0.52 7 -7 0 -0.33 0.45 -6 8 0 84.47 6.68 -6 8 0 84.51 7.19 8 6 0 77.33 7.26 8 6 0 81.49 6.42 6 -8 0 87.90 6.33 -8 -6 0 83.65 6.64 6 -8 0 84.32 6.29 4 -8 0 0.80 0.44 -4 8 0 -0.11 0.33 8 4 0 0.69 0.43 -8 -4 0 0.56 0.23 -8 -4 0 -0.41 0.26 4 -8 0 0.18 0.24 -4 8 0 0.27 0.45 8 4 0 0.02 0.44 -2 8 0 189.08 15.86 2 -8 0 179.91 14.53 -8 -2 0 190.33 13.45 2 -8 0 195.50 13.66 2 -8 0 195.23 13.86 8 2 0 181.58 14.05 -8 -2 0 181.79 14.52 -8 0 0 36.61 3.50 -8 0 0 40.83 3.35 8 0 0 38.71 3.22 8 0 0 38.56 3.05 0 -8 0 43.24 3.13 0 8 0 41.29 3.62 0 8 0 45.28 3.04 0 -8 0 36.91 3.29 8 -2 0 184.84 13.84 2 8 0 197.73 13.70 8 -2 0 180.66 13.40 -8 2 0 172.58 14.36 -2 -8 0 197.52 13.38 -2 -8 0 173.97 14.30 -8 4 0 -0.15 0.38 -4 -8 0 0.49 0.31 4 8 0 0.62 0.44 4 8 0 0.79 0.38 -4 -8 0 0.09 0.34 8 -4 0 0.04 0.38 8 -4 0 1.15 0.44 6 8 0 74.77 7.27 8 -6 0 80.28 6.39 6 8 0 88.21 6.37 -6 -8 0 88.28 6.64 8 -6 0 86.75 6.29 -8 6 0 82.53 6.69 -8 8 0 6.83 1.11 8 -8 0 8.60 1.02 8 -8 0 5.48 1.00 -8 -8 0 8.31 0.99 8 8 0 7.59 1.03 8 8 0 4.64 1.04 -9 -7 0 0.40 0.49 -7 9 0 0.18 0.53 7 -9 0 -0.40 0.53 9 7 0 0.18 0.66 9 7 0 0.84 0.64 9 5 0 0.48 0.59 -5 9 0 0.27 0.56 5 -9 0 0.34 0.41 -5 9 0 0.03 0.43 -9 -5 0 0.41 0.45 9 5 0 0.41 0.50 -9 -3 0 -0.41 0.21 9 3 0 -0.27 0.36 -3 9 0 -0.36 0.46 3 -9 0 0.62 0.44 3 -9 0 -0.06 0.30 9 3 0 -0.83 0.42 -9 -3 0 -0.34 0.32 1 -9 0 -0.22 0.23 9 1 0 0.09 0.29 1 -9 0 0.46 0.42 -9 -1 0 0.12 0.39 -1 9 0 0.11 0.47 -9 -1 0 0.09 0.33 9 1 0 0.54 0.34 -1 -9 0 0.68 0.42 -9 1 0 0.33 0.44 9 -1 0 0.10 0.37 9 -1 0 -0.08 0.31 1 9 0 -0.45 0.35 -1 -9 0 -0.20 0.27 -9 3 0 -0.11 0.43 -3 -9 0 0.11 0.41 9 -3 0 0.26 0.41 3 9 0 0.08 0.46 9 -3 0 0.23 0.33 -3 -9 0 -0.29 0.29 9 -5 0 0.19 0.48 9 -5 0 -0.03 0.39 5 9 0 0.16 0.49 5 9 0 0.02 0.50 -5 -9 0 -0.02 0.33 -9 5 0 -0.02 0.47 7 9 0 0.38 0.63 7 9 0 0.01 0.62 9 -7 0 -0.34 0.51 -9 7 0 0.23 0.58 -7 -9 0 -0.05 0.40 9 -7 0 -0.36 0.55 -9 9 0 0.93 0.77 9 9 0 0.48 0.76 9 -9 0 -0.58 0.62 9 9 0 0.19 0.75 -9 -9 0 3.03 0.71 10 8 0 23.40 2.77 -10 -8 0 28.65 2.52 10 8 0 28.56 2.49 -8 10 0 29.26 2.64 8 -10 0 23.02 2.42 6 -10 0 5.32 0.85 -10 -6 0 7.30 0.92 10 6 0 2.54 0.87 10 6 0 6.19 0.94 -6 10 0 5.22 0.89 4 -10 0 17.03 1.61 10 4 0 14.93 1.60 -10 -4 0 16.06 1.60 -4 10 0 15.76 1.74 10 4 0 15.32 1.72 10 2 0 368.54 32.95 -2 10 0 379.63 33.04 -10 -2 0 420.95 30.28 2 -10 0 388.38 28.34 2 -10 0 402.27 30.26 10 2 0 408.97 29.24 -10 -2 0 395.84 28.12 10 0 0 7.62 0.95 0 10 0 8.24 1.10 -10 0 0 6.53 0.98 10 0 0 8.28 0.86 0 -10 0 6.25 0.90 0 -10 0 9.00 1.04 10 -2 0 379.83 27.90 -2 -10 0 400.82 27.89 -10 2 0 397.60 29.88 10 -2 0 390.77 28.82 -2 -10 0 375.54 29.80 -4 -10 0 13.88 1.37 4 10 0 11.41 1.64 10 -4 0 16.98 1.55 10 -4 0 13.53 1.47 -4 -10 0 17.55 1.52 -10 4 0 17.39 1.63 -6 -10 0 5.43 0.87 10 -6 0 6.98 1.01 -10 6 0 4.16 0.91 10 -6 0 6.47 0.96 6 10 0 5.10 1.03 10 -8 0 22.39 2.30 -10 8 0 24.53 2.44 -8 -10 0 23.38 2.33 10 -8 0 31.72 2.43 -10 -10 0 0.12 0.62 10 10 0 1.46 0.92 10 -10 0 -0.49 0.81 -10 10 0 0.50 0.83 11 9 0 1.10 1.00 -11 -9 0 -0.32 0.61 9 -11 0 -0.24 0.79 -9 11 0 0.19 0.86 11 9 0 1.32 0.99 11 7 0 -1.45 0.68 7 -11 0 -0.32 0.58 -11 -7 0 -0.26 0.55 11 7 0 1.08 0.85 -7 11 0 0.27 0.66 -5 11 0 0.49 0.84 11 5 0 -0.36 0.64 5 -11 0 0.07 0.55 -11 -5 0 -0.13 0.56 -5 11 0 -0.43 0.55 11 5 0 0.32 0.71 11 3 0 -0.07 0.56 3 -11 0 -0.54 0.42 3 -11 0 -0.38 0.41 -11 -3 0 0.20 0.48 -3 11 0 0.30 0.62 11 1 0 -0.04 0.53 -11 -1 0 0.26 0.50 1 -11 0 -0.04 0.41 1 -11 0 0.73 0.56 -1 11 0 0.93 0.58 11 -1 0 -0.08 0.43 -11 1 0 -0.43 0.48 -1 -11 0 0.24 0.39 11 -1 0 -0.39 0.46 -1 -11 0 0.11 0.50 1 11 0 0.02 0.46 -11 3 0 -0.57 0.49 3 11 0 0.11 0.57 11 -3 0 0.18 0.58 11 -3 0 0.80 0.49 -3 -11 0 0.29 0.40 -3 -11 0 0.09 0.55 11 -5 0 -0.24 0.58 -5 -11 0 0.20 0.48 11 -5 0 -0.34 0.66 5 11 0 -0.11 0.55 -11 5 0 0.67 0.65 11 -7 0 -0.08 0.67 -11 7 0 -0.27 0.58 7 11 0 0.36 0.77 11 -7 0 0.00 0.71 -7 -11 0 -0.05 0.50 11 -9 0 -0.83 0.70 -11 9 0 0.39 0.82 9 11 0 -0.30 0.86 -9 -11 0 0.67 0.64 -11 -11 0 -0.05 0.76 -11 11 0 0.97 1.00 11 11 0 0.49 1.18 11 -11 0 0.88 1.01 -12 -10 0 4.02 1.08 12 10 0 2.88 1.38 -10 12 0 9.23 1.53 10 -12 0 8.09 1.39 8 -12 0 284.56 21.06 -8 12 0 281.04 22.48 -12 -8 0 291.75 22.45 12 8 0 298.76 21.69 12 6 0 111.33 8.26 6 -12 0 109.70 8.02 -12 -6 0 104.52 8.50 -6 12 0 100.14 8.48 12 4 0 0.59 0.67 -12 -4 0 -0.14 0.58 -4 12 0 -1.23 0.61 4 -12 0 0.74 0.63 -12 -2 0 3.18 0.84 -2 12 0 3.67 0.87 2 -12 0 1.45 0.68 2 -12 0 2.61 0.71 12 2 0 2.71 0.76 0 -12 0 -0.45 0.42 -12 0 0 -0.24 0.53 0 12 0 -0.20 0.52 12 0 0 -0.14 0.54 0 -12 0 -0.01 0.57 12 -2 0 1.95 0.76 12 -2 0 1.48 0.63 -12 2 0 3.10 0.75 -2 -12 0 2.20 0.74 -2 -12 0 2.13 0.60 2 12 0 2.74 0.85 12 -4 0 0.68 0.66 -4 -12 0 0.14 0.49 4 12 0 0.48 0.64 -12 4 0 -0.73 0.55 12 -4 0 0.87 0.79 12 -6 0 98.37 7.79 -6 -12 0 103.13 8.07 12 -6 0 101.02 7.62 6 12 0 92.66 8.85 -12 6 0 107.69 8.11 12 -8 0 277.57 21.08 12 -8 0 285.37 20.49 -12 8 0 285.09 21.84 -8 -12 0 277.94 21.84 12 -10 0 5.47 1.32 -12 10 0 6.07 1.26 -10 -12 0 7.25 1.22 10 12 0 2.37 1.40 12 -12 0 50.70 4.42 -12 -12 0 54.94 4.64 -12 12 0 49.17 4.66 11 -13 0 0.06 1.07 -11 13 0 1.59 1.15 13 11 0 -0.78 1.60 -13 -11 0 -0.54 0.91 13 9 0 1.01 1.13 -13 -9 0 0.62 0.90 9 -13 0 0.46 0.85 -9 13 0 0.79 1.03 7 -13 0 0.37 0.82 13 7 0 0.82 1.00 -13 -7 0 0.81 0.85 -7 13 0 -0.14 0.83 -5 13 0 0.58 0.74 5 -13 0 0.92 0.67 -13 -5 0 0.86 0.76 13 5 0 0.87 0.82 -3 13 0 -0.70 0.77 -13 -3 0 -0.32 0.56 3 -13 0 0.17 0.64 13 3 0 -0.29 0.64 3 -13 0 0.42 0.58 13 1 0 0.31 0.62 1 -13 0 0.00 0.54 -1 13 0 -0.18 0.78 1 -13 0 -0.24 0.56 -13 -1 0 -0.04 0.55 -13 1 0 -0.47 0.55 1 13 0 1.00 0.72 -1 -13 0 -0.50 0.54 -1 -13 0 0.41 0.51 13 -1 0 0.49 0.60 -13 3 0 -0.67 0.57 3 13 0 0.87 0.72 -3 -13 0 0.05 0.50 13 -3 0 0.05 0.78 13 -3 0 0.41 0.66 5 13 0 0.54 0.86 13 -5 0 0.04 0.72 -5 -13 0 0.46 0.62 13 -5 0 0.73 0.87 -13 5 0 -1.28 0.60 7 13 0 -0.66 0.92 -13 7 0 0.61 0.82 -7 -13 0 0.04 0.73 13 -7 0 -0.74 0.81 13 -7 0 0.72 0.94 -9 -13 0 -0.21 0.76 9 13 0 -1.45 1.11 13 -9 0 0.28 1.18 -13 9 0 0.55 0.81 -11 -13 0 0.52 0.94 11 13 0 -1.02 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48.17 3.54 -2 0 -24 42.23 3.47 0 2 -24 32.96 3.43 2 0 24 42.85 4.66 2 0 24 43.10 3.52 -2 0 24 44.17 4.80 0 2 24 44.30 4.79 -2 2 -24 25.35 2.30 2 -2 -24 24.69 2.32 2 2 -24 21.79 2.25 2 -2 -24 24.80 2.23 -2 -2 -24 23.00 2.32 2 2 24 25.70 3.41 -2 -2 24 26.65 3.46 2 -2 24 22.63 2.29 -2 2 24 29.85 3.68 2 -2 24 23.09 3.23 2 2 24 23.25 2.27 -3 -1 -24 1.57 0.89 3 1 -24 0.17 0.77 -1 3 -24 -0.85 0.85 1 -3 -24 0.35 0.89 3 1 24 -0.15 0.67 -3 -1 24 0.68 1.80 3 1 24 2.20 1.75 1 -3 24 2.39 1.75 -1 3 24 -0.24 1.70 1 3 -24 0.01 0.75 -1 -3 -24 -0.51 0.81 3 -1 -24 0.79 0.72 -3 1 -24 0.24 0.97 3 -1 24 -0.22 1.64 -1 -3 24 0.49 1.69 -3 1 24 -0.35 1.73 3 -1 24 0.15 0.65 1 3 24 -0.59 1.56 3 -3 -24 -0.23 0.92 -3 -3 -24 1.10 0.94 3 3 -24 0.48 0.79 -3 3 -24 -0.38 0.84 -3 -3 24 2.07 1.84 -3 3 24 -0.74 1.58 3 -3 24 -0.31 0.63 3 3 24 -0.10 1.77 4 2 -24 0.45 0.81 -4 -2 -24 -1.49 0.78 2 -4 -24 0.28 0.89 -2 4 -24 -0.16 0.87 4 2 24 0.70 0.80 2 -4 24 0.98 1.63 4 2 24 0.74 1.73 -4 -2 24 -0.29 1.80 2 -4 24 1.85 0.82 -2 4 24 0.39 1.76 4 0 -24 17.80 1.88 -4 0 -24 20.82 2.04 0 4 -24 17.18 1.93 0 -4 -24 16.14 1.98 0 4 24 23.34 3.20 -4 0 24 22.83 3.27 4 0 24 19.79 1.98 0 -4 24 22.39 2.98 -2 -4 -24 1.29 0.94 2 4 -24 0.86 0.82 4 -2 -24 0.91 0.80 -4 2 -24 -0.31 0.85 4 -2 24 0.19 0.78 -2 -4 24 0.47 1.78 -4 2 24 -1.79 1.59 2 4 24 0.88 1.85 4 -4 -24 18.44 1.90 -4 -4 -24 17.96 1.89 4 4 -24 13.67 1.73 -4 4 -24 13.27 1.72 -4 -4 24 15.32 2.90 -4 4 24 18.19 2.70 4 4 24 18.82 2.90 4 -4 24 12.03 1.72 5 3 -24 -0.17 0.84 -3 5 -24 1.05 0.98 -5 -3 -24 0.12 0.95 3 -5 -24 0.29 0.96 -3 5 24 0.76 1.72 -5 -3 24 -0.47 1.79 3 -5 24 0.26 0.77 -5 -1 -24 0.89 0.99 5 1 -24 -0.41 0.82 1 -5 -24 0.81 0.97 -5 -1 24 0.76 1.75 -1 5 24 0.04 1.64 5 1 24 0.76 0.80 1 -5 24 2.88 1.69 -5 1 -24 -0.28 0.94 1 5 -24 1.50 0.82 5 -1 -24 -0.13 0.82 -1 -5 -24 0.96 0.99 -1 -5 24 0.63 1.72 5 -1 24 -0.23 0.77 1 5 24 -1.43 1.70 -5 1 24 0.38 1.65 3 5 -24 0.22 0.87 -3 -5 -24 -0.36 0.94 -5 3 -24 -0.02 0.95 -3 -5 24 1.47 2.01 3 5 24 0.36 1.83 5 -3 24 0.70 0.86 -5 3 24 -0.15 1.31 2 -6 -24 7.89 1.39 6 2 -24 6.08 1.21 6 2 24 5.27 1.13 -6 0 -24 2.03 1.04 6 0 -24 -1.87 0.86 0 6 -24 0.38 0.82 0 -6 -24 -1.16 1.01 6 0 24 0.94 0.83 -6 0 24 0.07 1.32 0 -6 24 2.59 1.89 0 6 24 1.48 1.79 6 -2 -24 6.19 1.17 -6 2 -24 5.68 1.46 2 6 24 8.27 2.52 6 -2 24 6.10 1.31 -2 -6 24 6.91 2.18 -1 0 -25 -0.34 0.90 1 0 -25 -1.49 0.93 0 -1 -25 -0.16 0.99 1 0 -25 0.45 0.76 0 1 -25 -1.13 0.85 0 1 -25 -0.05 0.77 0 -1 -25 0.11 0.78 1 0 25 0.75 1.89 -1 0 25 0.43 2.08 0 1 25 -0.23 1.87 0 -1 25 0.32 1.87 1 -2 -25 0.27 0.77 1 -2 -25 1.72 1.00 2 1 -25 0.83 0.86 -2 -1 -25 -0.82 0.90 -1 2 -25 -0.14 0.94 1 -2 25 0.82 1.82 2 1 25 0.44 2.03 2 1 25 0.95 0.81 -2 -1 25 0.36 2.09 -1 2 25 -0.52 1.83 2 -1 -25 0.61 0.97 1 2 -25 0.38 0.82 -2 1 -25 -0.02 0.91 -1 -2 -25 0.65 0.92 2 -1 -25 0.24 0.79 -1 -2 -25 -0.63 0.82 2 -1 25 1.03 2.08 -2 1 25 0.52 2.05 1 2 25 -1.08 1.93 -1 -2 25 0.37 1.81 2 -1 25 -1.27 0.62 -2 3 -25 -0.99 0.97 -3 -2 -25 -0.88 0.91 2 -3 -25 1.46 1.03 3 2 -25 0.96 0.86 -3 -2 25 2.82 2.21 -2 3 25 0.52 2.08 2 -3 25 0.68 0.82 3 2 25 -0.25 0.72 3 2 25 0.07 1.92 2 -3 25 -0.45 1.94 -3 0 -25 -0.62 0.90 0 -3 -25 -0.42 0.97 3 0 -25 0.94 0.91 0 3 -25 -0.13 0.78 3 0 25 -0.01 1.95 3 0 25 -0.82 0.67 -3 0 25 1.55 2.04 0 3 25 -0.14 1.86 0 -3 25 -0.19 1.85 3 -2 -25 0.66 0.84 3 -2 -25 0.32 0.93 2 3 -25 0.62 0.86 -2 -3 -25 0.50 1.08 -3 2 -25 -0.55 0.94 -2 -3 25 1.31 2.13 -3 2 25 0.45 1.83 2 3 25 0.80 1.97 3 -2 25 -1.31 0.76 -4 -1 -25 21.33 2.42 1 -4 -25 25.42 2.47 4 1 -25 22.44 2.34 4 1 25 26.21 2.41 -1 4 25 23.61 3.65 1 -4 25 26.87 3.50 -4 1 -25 20.13 2.30 -1 -4 -25 20.46 2.37 4 -1 -25 24.12 2.27 1 4 25 30.87 3.81 -1 -4 25 30.05 3.70 4 -1 25 23.67 2.36 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 25096 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 0.42158(3) 0.37212(3) 0.18814(2) 0.01155(12) Uani 0.5 1 d . . P . . Zn1 Zn 0.42158(3) 0.37212(3) 0.18814(2) 0.01155(12) Uani 0.5 1 d . . P . . Se1 Se 0.54660(3) 0.46232(3) 0.12629(2) 0.01625(12) Uani 1 1 d . . . . . Se2 Se 0.32970(4) 0.5000 0.2500 0.01281(13) Uani 1 2 d S T P . . Se3 Se 0.5000 0.2500 0.26635(3) 0.01460(13) Uani 1 2 d S T P . . Na1 Na 0.38165(15) 0.36835(15) 0.3750 0.0293(6) Uani 1 2 d S T P . . Na2 Na 0.33885(19) 0.1243(2) 0.25682(18) 0.0848(12) 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 0.0107(2) 0.0095(2) 0.0144(2) -0.00196(16) 0.00171(16) 0.00001(16) Zn1 0.0107(2) 0.0095(2) 0.0144(2) -0.00196(16) 0.00171(16) 0.00001(16) Se1 0.0158(2) 0.01029(18) 0.0227(2) -0.00053(15) 0.00866(15) -0.00036(15) Se2 0.0079(2) 0.0119(2) 0.0186(3) -0.0076(2) 0.000 0.000 Se3 0.0146(3) 0.0126(3) 0.0166(3) 0.000 0.000 -0.0011(2) Na1 0.0331(9) 0.0331(9) 0.0217(12) 0.0024(8) 0.0024(8) 0.0031(12) Na2 0.0415(15) 0.081(2) 0.132(3) -0.070(2) 0.0471(17) -0.0448(15) 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' Se Se -0.0929 2.2259 '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 Se1 Ga1 Se1 119.05(17) . 20_656 ? Se1 Ga1 Se2 103.96(8) . . ? Se1 Ga1 Se2 99.73(8) 20_656 . ? Se1 Ga1 Se3 109.87(8) . . ? Se1 Ga1 Se3 110.58(8) 20_656 . ? Se2 Ga1 Se3 113.14(18) . . ? Se1 Ga1 Na2 61.93(13) . 10_554 ? Se1 Ga1 Na2 153.12(6) 20_656 10_554 ? Se2 Ga1 Na2 106.04(12) . 10_554 ? Se3 Ga1 Na2 51.84(5) . 10_554 ? Se1 Ga1 Na1 127.05(6) . . ? Se1 Ga1 Na1 112.99(11) 20_656 . ? Se2 Ga1 Na1 56.71(8) . . ? Se3 Ga1 Na1 56.74(12) . . ? Na2 Ga1 Na1 76.30(12) 10_554 . ? Ga1 Se1 Zn1 99.9 . 27_565 ? Ga1 Se1 Ga1 99.90(9) . 27_565 ? Zn1 Se1 Ga1 0.0 27_565 27_565 ? Ga1 Se1 Na2 154.58(7) . 11_544 ? Zn1 Se1 Na2 83.36(14) 27_565 11_544 ? Ga1 Se1 Na2 83.36(14) 27_565 11_544 ? Ga1 Se1 Na2 76.27(12) . 10_554 ? Zn1 Se1 Na2 85.72(19) 27_565 10_554 ? Ga1 Se1 Na2 85.72(19) 27_565 10_554 ? Na2 Se1 Na2 129.14(13) 11_544 10_554 ? Ga1 Se1 Na1 82.90(5) . 11_544 ? Zn1 Se1 Na1 145.67(8) 27_565 11_544 ? Ga1 Se1 Na1 145.67(8) 27_565 11_544 ? Na2 Se1 Na1 80.66(5) 11_544 11_544 ? Na2 Se1 Na1 127.59(12) 10_554 11_544 ? Ga1 Se1 Na2 108.00(18) . 13 ? Zn1 Se1 Na2 127.66(7) 27_565 13 ? Ga1 Se1 Na2 127.66(7) 27_565 13 ? Na2 Se1 Na2 88.9(2) 11_544 13 ? Na2 Se1 Na2 60.36(14) 10_554 13 ? Na1 Se1 Na2 82.28(5) 11_544 13 ? Ga1 Se1 Na2 78.30(18) . 27_565 ? Zn1 Se1 Na2 76.06(12) 27_565 27_565 ? Ga1 Se1 Na2 76.06(12) 27_565 27_565 ? Na2 Se1 Na2 78.07(19) 11_544 27_565 ? Na2 Se1 Na2 145.48(9) 10_554 27_565 ? Na1 Se1 Na2 71.01(6) 11_544 27_565 ? Na2 Se1 Na2 151.75(5) 13 27_565 ? Zn1 Se2 Ga1 0.0 6_565 6_565 ? Zn1 Se2 Ga1 118.8 6_565 . ? Ga1 Se2 Ga1 118.80(6) 6_565 . ? Zn1 Se2 Na2 148.43(8) 6_565 25 ? Ga1 Se2 Na2 148.43(8) 6_565 25 ? Ga1 Se2 Na2 88.08(5) . 25 ? Zn1 Se2 Na2 88.08(5) 6_565 30 ? Ga1 Se2 Na2 88.08(5) 6_565 30 ? Ga1 Se2 Na2 148.43(8) . 30 ? Na2 Se2 Na2 72.98(13) 25 30 ? Zn1 Se2 Na1 81.77(18) 6_565 11_544 ? Ga1 Se2 Na1 81.77(18) 6_565 11_544 ? Ga1 Se2 Na1 84.88(13) . 11_544 ? Na2 Se2 Na1 119.34(12) 25 11_544 ? Na2 Se2 Na1 82.93(9) 30 11_544 ? Zn1 Se2 Na1 84.88(13) 6_565 . ? Ga1 Se2 Na1 84.88(13) 6_565 . ? Ga1 Se2 Na1 81.77(18) . . ? Na2 Se2 Na1 82.93(9) 25 . ? Na2 Se2 Na1 119.34(12) 30 . ? Na1 Se2 Na1 153.62(8) 11_544 . ? Ga1 Se3 Zn1 104.9 . 10_554 ? Ga1 Se3 Ga1 104.92(19) . 10_554 ? Zn1 Se3 Ga1 0.0 10_554 10_554 ? Ga1 Se3 Na2 83.52(5) . 10_554 ? Zn1 Se3 Na2 91.83(9) 10_554 10_554 ? Ga1 Se3 Na2 91.83(9) 10_554 10_554 ? Ga1 Se3 Na2 91.83(9) . . ? Zn1 Se3 Na2 83.52(5) 10_554 . ? Ga1 Se3 Na2 83.52(5) 10_554 . ? Na2 Se3 Na2 172.39(15) 10_554 . ? Ga1 Se3 Na1 81.11(19) . . ? Zn1 Se3 Na1 169.25(2) 10_554 . ? Ga1 Se3 Na1 169.25(2) 10_554 . ? Na2 Se3 Na1 97.75(9) 10_554 . ? Na2 Se3 Na1 87.44(6) . . ? Ga1 Se3 Na1 169.25(2) . 10_554 ? Zn1 Se3 Na1 81.11(19) 10_554 10_554 ? Ga1 Se3 Na1 81.11(19) 10_554 10_554 ? Na2 Se3 Na1 87.44(6) 10_554 10_554 ? Na2 Se3 Na1 97.75(9) . 10_554 ? Na1 Se3 Na1 94.4(2) . 10_554 ? Se2 Na1 Se2 110.45(19) 12_454 . ? Se2 Na1 Se3 161.91(6) 12_454 . ? Se2 Na1 Se3 83.48(18) . . ? Se2 Na1 Se3 83.48(18) 12_454 7_545 ? Se2 Na1 Se3 161.91(6) . 7_545 ? Se3 Na1 Se3 85.6(2) . 7_545 ? Se2 Na1 Se1 104.25(5) 12_454 6_565 ? Se2 Na1 Se1 74.86(4) . 6_565 ? Se3 Na1 Se1 90.25(4) . 6_565 ? Se3 Na1 Se1 90.85(4) 7_545 6_565 ? Se2 Na1 Se1 74.86(4) 12_454 12_454 ? Se2 Na1 Se1 104.25(5) . 12_454 ? Se3 Na1 Se1 90.85(4) . 12_454 ? Se3 Na1 Se1 90.25(4) 7_545 12_454 ? Se1 Na1 Se1 178.50(10) 6_565 12_454 ? Se2 Na1 Ga1 41.52(10) 12_454 16 ? Se2 Na1 Ga1 148.98(11) . 16 ? Se3 Na1 Ga1 127.02(14) . 16 ? Se3 Na1 Ga1 42.15(8) 7_545 16 ? Se1 Na1 Ga1 97.10(2) 6_565 16 ? Se1 Na1 Ga1 83.04(2) 12_454 16 ? Se2 Na1 Zn1 41.52(10) 12_454 16 ? Se2 Na1 Zn1 148.98(11) . 16 ? Se3 Na1 Zn1 127.02(14) . 16 ? Se3 Na1 Zn1 42.15(8) 7_545 16 ? Se1 Na1 Zn1 97.10(2) 6_565 16 ? Se1 Na1 Zn1 83.04(2) 12_454 16 ? Ga1 Na1 Zn1 0.000(18) 16 16 ? Se2 Na1 Ga1 148.98(11) 12_454 . ? Se2 Na1 Ga1 41.52(10) . . ? Se3 Na1 Ga1 42.15(8) . . ? Se3 Na1 Ga1 127.02(14) 7_545 . ? Se1 Na1 Ga1 83.04(2) 6_565 . ? Se1 Na1 Ga1 97.10(2) 12_454 . ? Ga1 Na1 Ga1 169.11(10) 16 . ? Zn1 Na1 Ga1 169.1 16 . ? Se2 Na1 Na2 45.87(9) 12_454 32 ? Se2 Na1 Na2 93.6(2) . 32 ? Se3 Na1 Na2 148.05(7) . 32 ? Se3 Na1 Na2 88.12(17) 7_545 32 ? Se1 Na1 Na2 58.52(7) 6_565 32 ? Se1 Na1 Na2 120.50(8) 12_454 32 ? Ga1 Na1 Na2 58.06(13) 16 32 ? Zn1 Na1 Na2 58.06(13) 16 32 ? Ga1 Na1 Na2 129.38(11) . 32 ? Se2 Na1 Na2 93.6(2) 12_454 25 ? Se2 Na1 Na2 45.87(9) . 25 ? Se3 Na1 Na2 88.12(17) . 25 ? Se3 Na1 Na2 148.05(7) 7_545 25 ? Se1 Na1 Na2 120.50(8) 6_565 25 ? Se1 Na1 Na2 58.52(7) 12_454 25 ? Ga1 Na1 Na2 129.38(11) 16 25 ? Zn1 Na1 Na2 129.38(11) 16 25 ? Ga1 Na1 Na2 58.06(13) . 25 ? Na2 Na1 Na2 112.46(15) 32 25 ? Se3 Na2 Se2 178.07(10) . 25 ? Se3 Na2 Se1 100.09(9) . 12_454 ? Se2 Na2 Se1 78.04(7) 25 12_454 ? Se3 Na2 Se1 83.99(7) . 10_554 ? Se2 Na2 Se1 97.85(8) 25 10_554 ? Se1 Na2 Se1 175.20(11) 12_454 10_554 ? Se3 Na2 Na2 128.10(7) . 6 ? Se2 Na2 Na2 53.51(6) 25 6 ? Se1 Na2 Na2 114.01(14) 12_454 6 ? Se1 Na2 Na2 64.60(9) 10_554 6 ? Se3 Na2 Zn1 44.64(5) . 10_554 ? Se2 Na2 Zn1 137.29(9) 25 10_554 ? Se1 Na2 Zn1 142.83(9) 12_454 10_554 ? Se1 Na2 Zn1 41.80(3) 10_554 10_554 ? Na2 Na2 Zn1 89.10(5) 6 10_554 ? Se3 Na2 Ga1 44.64(5) . 10_554 ? Se2 Na2 Ga1 137.29(9) 25 10_554 ? Se1 Na2 Ga1 142.83(9) 12_454 10_554 ? Se1 Na2 Ga1 41.80(3) 10_554 10_554 ? Na2 Na2 Ga1 89.10(5) 6 10_554 ? Zn1 Na2 Ga1 0.0 10_554 10_554 ? Se3 Na2 Se1 89.61(10) . 13_545 ? Se2 Na2 Se1 90.84(9) 25 13_545 ? Se1 Na2 Se1 88.9(2) 12_454 13_545 ? Se1 Na2 Se1 93.7(2) 10_554 13_545 ? Na2 Na2 Se1 55.04(12) 6 13_545 ? Zn1 Na2 Se1 80.96(13) 10_554 13_545 ? Ga1 Na2 Se1 80.96(13) 10_554 13_545 ? Se3 Na2 Se1 78.33(9) . 20_656 ? Se2 Na2 Se1 101.52(11) 25 20_656 ? Se1 Na2 Se1 101.93(19) 12_454 20_656 ? Se1 Na2 Se1 76.30(19) 10_554 20_656 ? Na2 Na2 Se1 126.90(18) 6 20_656 ? Zn1 Na2 Se1 84.10(12) 10_554 20_656 ? Ga1 Na2 Se1 84.10(12) 10_554 20_656 ? Se1 Na2 Se1 164.94(8) 13_545 20_656 ? Se3 Na2 Zn1 136.55(9) . 25 ? Se2 Na2 Zn1 41.54(4) 25 25 ? Se1 Na2 Zn1 40.84(3) 12_454 25 ? Se1 Na2 Zn1 134.41(9) 10_554 25 ? Na2 Na2 Zn1 92.04(7) 6 25 ? Zn1 Na2 Zn1 174.32(13) 10_554 25 ? Ga1 Na2 Zn1 174.32(13) 10_554 25 ? Se1 Na2 Zn1 104.23(13) 13_545 25 ? Se1 Na2 Zn1 90.77(11) 20_656 25 ? Se3 Na2 Na1 128.75(13) . 25 ? Se2 Na2 Na1 51.20(7) 25 25 ? Se1 Na2 Na1 93.10(19) 12_454 25 ? Se1 Na2 Na1 82.33(19) 10_554 25 ? Na2 Na2 Na1 88.55(8) 6 25 ? Zn1 Na2 Na1 117.28(19) 10_554 25 ? Ga1 Na2 Na1 117.28(19) 10_554 25 ? Se1 Na2 Na1 140.30(9) 13_545 25 ? Se1 Na2 Na1 50.46(10) 20_656 25 ? Zn1 Na2 Na1 57.22(16) 25 25 ? Se3 Na2 Na1 49.50(6) . . ? Se2 Na2 Na1 128.59(9) 25 . ? Se1 Na2 Na1 51.11(8) 12_454 . ? Se1 Na2 Na1 132.51(10) 10_554 . ? Na2 Na2 Na1 148.85(19) 6 . ? Zn1 Na2 Na1 93.98(9) 10_554 . ? Ga1 Na2 Na1 93.98(9) 10_554 . ? Se1 Na2 Na1 94.83(17) 13_545 . ? Se1 Na2 Na1 84.23(19) 20_656 . ? Zn1 Na2 Na1 87.92(8) 25 . ? Na1 Na2 Na1 116.92(12) 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 Se1 2.385(5) . ? Ga1 Se1 2.405(4) 20_656 ? Ga1 Se2 2.424(5) . ? Ga1 Se3 2.458(4) . ? Ga1 Na2 3.476(7) 10_554 ? Ga1 Na1 3.619(9) . ? Se1 Zn1 2.405(4) 27_565 ? Se1 Ga1 2.405(4) 27_565 ? Se1 Na2 3.041(6) 11_544 ? Se1 Na2 3.157(6) 10_554 ? Se1 Na1 3.174(8) 11_544 ? Se1 Na2 3.480(7) 13 ? Se1 Na2 3.511(7) 27_565 ? Se2 Zn1 2.424(5) 6_565 ? Se2 Ga1 2.424(5) 6_565 ? Se2 Na2 2.815(7) 25 ? Se2 Na2 2.815(7) 30 ? Se2 Na1 3.057(6) 11_544 ? Se2 Na1 3.057(6) . ? Se3 Zn1 2.458(4) 10_554 ? Se3 Ga1 2.458(4) 10_554 ? Se3 Na2 2.751(7) 10_554 ? Se3 Na2 2.751(7) . ? Se3 Na1 3.063(6) . ? Se3 Na1 3.063(6) 10_554 ? Na1 Se2 3.057(6) 12_454 ? Na1 Se3 3.063(6) 7_545 ? Na1 Se1 3.174(7) 6_565 ? Na1 Se1 3.174(8) 12_454 ? Na1 Ga1 3.619(9) 16 ? Na1 Zn1 3.619(9) 16 ? Na1 Na2 3.892(8) 32 ? Na1 Na2 3.892(8) 25 ? Na2 Se2 2.815(7) 25 ? Na2 Se1 3.042(6) 12_454 ? Na2 Se1 3.157(6) 10_554 ? Na2 Na2 3.348(10) 6 ? Na2 Zn1 3.476(7) 10_554 ? Na2 Ga1 3.476(7) 10_554 ? Na2 Se1 3.480(7) 13_545 ? Na2 Se1 3.511(7) 20_656 ? Na2 Zn1 3.653(8) 25 ? Na2 Na1 3.892(8) 25 ?