#------------------------------------------------------------------------------ #$Date: 2016-08-16 08:57:02 +0300 (Tue, 16 Aug 2016) $ #$Revision: 185824 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/62/7226254.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_7226254 loop_ _publ_author_name 'He, Jianqiao' 'Zhang, Xian' 'Guo, Pan' 'Cheng, Ye' 'Zheng, Chong' 'Huang, Fuqiang' _publ_section_title ; Synthesis, structure, and optical properties of K2.4Ga2.4M1.6Q8(M = Si, Ge; Q = S, Se) crystals and glasses ; _journal_issue 80 _journal_name_full 'RSC Adv.' _journal_page_first 76789 _journal_paper_doi 10.1039/C6RA11079G _journal_volume 6 _journal_year 2016 _chemical_formula_sum 'Ga2.4 Ge1.6 K2.4 Se8' _chemical_formula_weight 1009.2 _space_group_crystal_system tetragonal _space_group_IT_number 140 _space_group_name_Hall '-I 4 2c' _space_group_name_H-M_alt 'I 4/m c m' _symmetry_space_group_name_Hall '-I 4 2c' _symmetry_space_group_name_H-M 'I 4/m c m' _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2016-04-26 deposited with the CCDC. 2016-07-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 8.1208(8) _cell_length_b 8.1208(8) _cell_length_c 6.2080(8) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 15 _cell_measurement_theta_min 7.5 _cell_volume 409.40(8) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0169 _diffrn_reflns_av_unetI/netI 0.0149 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 377 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 24.728 _diffrn_reflns_theta_max 24.728 _diffrn_reflns_theta_min 3.548 _exptl_absorpt_coefficient_mu 25.170 _exptl_absorpt_correction_T_max 0.780 _exptl_absorpt_correction_T_min 0.679 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 4.093 _exptl_crystal_description bar _exptl_crystal_F_000 736 _exptl_crystal_size_max 0.039 _exptl_crystal_size_mid 0.008 _exptl_crystal_size_min 0.006 _refine_diff_density_max 1.391 _refine_diff_density_min -1.104 _refine_diff_density_rms 0.180 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.180 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 9 _refine_ls_number_reflns 111 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.180 _refine_ls_R_factor_all 0.0242 _refine_ls_R_factor_gt 0.0235 _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^)+(0.0195P)^2^+8.8948P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0554 _refine_ls_wR_factor_ref 0.0559 _reflns_Friedel_coverage 0.000 _reflns_number_gt 106 _reflns_number_total 111 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6ra11079g2.cif _cod_data_source_block 3096 _cod_original_cell_volume 409.40(9) _cod_original_formula_sum 'Ga2.40 Ge1.60 K2.40 Se8' _cod_database_code 7226254 _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 0.295 _shelx_estimated_absorpt_t_max 0.789 _shelx_res_file ; 3096.res created by SHELXL-2014/7 TITL CF solution in I4/mcm CELL 0.71073 8.12077 8.12077 6.20796 90 90 90 ZERR 32 0.00075 0.00075 0.00083 0 0 0 LATT 2 SYMM -Y,+X,+Z SYMM +X,-Y,0.5-Z SYMM -X,-Y,+Z SYMM -Y,-X,0.5-Z SYMM +Y,+X,0.5-Z SYMM +Y,-X,+Z SYMM -X,+Y,0.5-Z SFAC K Se Ga Ge UNIT 4 12 4 4 OMIT -2.00 50.00 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! ACTA BOND SIZE 0.006 0.008 0.039 L.S. 25 FMAP -2 PLAN 10 EXYZ GA GE EADP GA GE WGHT 0.019500 8.894800 FVAR 0.24470 SE 2 0.658276 0.158276 0.000000 10.25000 0.01967 0.01967 = 0.01241 0.00000 0.00000 -0.00734 GA 3 0.500000 0.000000 0.250000 10.07500 0.01378 0.01378 = 0.00861 0.00000 0.00000 0.00000 GE 4 0.500000 0.000000 0.250000 10.05000 0.01378 0.01378 = 0.00861 0.00000 0.00000 0.00000 K1 1 1.000000 0.000000 0.250000 10.07500 0.01523 0.01523 = 0.25991 0.00000 0.00000 0.00000 HKLF 4 REM CF solution in I4/mcm REM R1 = 0.0235 for 106 Fo > 4sig(Fo) and 0.0242 for all 111 data REM 9 parameters refined using 0 restraints END WGHT 0.0195 8.8948 REM Highest difference peak 1.391, deepest hole -1.104, 1-sigma level 0.180 Q1 1 1.0000 0.0000 0.1636 10.25000 0.05 1.39 Q2 1 1.0000 0.0000 0.4309 10.25000 0.05 -1.10 Q3 1 0.5737 0.0737 0.0000 10.25000 0.05 0.59 Q4 1 0.6540 0.0519 0.0977 11.00000 0.05 -0.45 Q5 1 0.7254 0.0479 0.0000 10.50000 0.05 0.44 Q6 1 0.6531 0.1531 0.1560 10.50000 0.05 0.42 Q7 1 0.6587 0.2631 0.0904 11.00000 0.05 -0.41 Q8 1 0.7408 0.2408 0.0000 10.25000 0.05 0.41 Q9 1 0.7416 0.2416 0.0287 10.50000 0.05 0.40 Q10 1 0.3464 0.1536 0.1678 10.50000 0.05 -0.38 ; _shelx_res_checksum 17233 _shelx_hkl_file ; 0 0 -2 594.12 7.94 0 0 -4 3795.50 28.73 0 0 -6 239.09 8.70 0 -1 1 0.57 0.46 1 0 1 0.22 0.23 0 1 -3 -0.04 0.91 -1 0 -3 0.23 0.54 0 1 -5 0.34 1.34 0 -1 -5 -0.95 1.08 1 0 -5 -0.19 1.25 -1 0 -5 0.84 0.88 0 1 -7 -0.87 1.70 1 0 -7 -0.40 1.58 0 -1 -7 3.53 1.78 1 -1 0 1381.36 12.38 1 -1 2 16.10 1.52 -1 1 -2 15.28 1.52 -1 1 -4 969.62 15.13 -1 -1 -4 987.06 11.17 1 -1 -6 38.05 3.68 1 1 -6 41.03 4.26 -1 -1 -6 49.04 3.26 -1 1 -6 48.91 4.13 0 -2 0 174.35 4.54 0 -2 2 2412.58 21.36 -2 0 -2 2430.01 15.70 2 0 2 2430.40 14.32 -2 0 -4 12.38 1.48 -2 0 -6 567.02 11.54 2 0 -6 562.68 15.71 0 2 -6 562.90 15.60 -1 -2 -1 1718.47 11.30 1 2 1 1723.63 11.51 1 -2 1 1687.41 16.95 2 -1 1 1706.30 16.96 -1 -2 1 1683.37 16.29 1 -2 -1 1755.33 16.51 1 -2 3 1087.79 15.84 -1 -2 -3 1069.56 8.56 2 -1 3 1051.94 13.53 -1 2 -3 1101.70 16.16 -2 1 -3 1078.81 14.13 -1 2 -5 630.33 14.91 2 1 -5 615.30 15.86 -1 -2 -5 611.78 8.67 -2 -1 -5 630.66 8.39 1 2 -5 619.38 15.90 1 -2 -7 303.87 10.92 -1 2 -7 295.01 11.60 2 1 -7 275.93 12.13 1 2 -7 289.29 12.49 2 -1 -7 304.02 11.93 2 -2 0 1679.21 19.18 2 2 0 1703.02 15.50 -2 2 -2 402.69 9.50 2 -2 2 401.61 9.35 2 2 -4 550.93 14.27 2 -2 4 537.27 12.23 2 2 -6 50.58 5.20 -2 2 -6 56.31 4.79 2 2 -8 123.03 9.10 0 3 1 -0.36 0.78 0 -3 -1 -0.13 0.56 0 -3 1 -0.13 0.65 3 0 3 0.33 0.58 0 -3 -3 -0.43 0.68 0 -3 3 0.63 1.14 0 3 -5 -0.51 1.39 -3 0 -5 1.31 0.79 3 0 -7 -0.18 1.68 0 3 -7 0.85 1.61 -1 -3 0 114.81 4.40 1 -3 0 124.80 5.29 1 3 0 120.15 4.58 -1 -3 2 1740.49 21.12 3 1 2 1680.72 12.96 -1 -3 -2 1702.31 13.34 1 -3 2 1690.25 20.86 3 -1 2 1663.34 18.82 1 -3 -2 1680.87 18.99 -1 -3 -4 3.36 0.62 3 -1 4 3.84 1.13 -1 3 -4 2.10 1.33 1 -3 4 2.29 1.08 -3 1 -4 3.70 1.16 1 3 -4 3.96 1.69 1 3 -6 767.10 20.50 3 1 -6 717.51 19.64 -1 3 -6 729.84 18.92 1 3 -8 2.72 2.60 3 1 -8 -1.07 2.28 2 -3 -1 40.58 3.38 3 2 1 42.15 2.54 -2 -3 -1 39.31 2.48 2 -3 1 37.56 3.29 3 -2 1 41.82 3.44 2 3 1 37.19 2.28 2 3 -1 39.90 3.09 3 -2 3 23.56 2.69 2 -3 3 23.23 2.75 3 -2 5 20.71 2.82 3 2 -5 13.33 2.88 2 3 -5 12.77 2.74 -3 2 -5 18.04 2.64 -2 3 -5 19.66 3.23 -2 3 -7 8.00 2.35 2 3 -7 5.59 2.52 3 -2 -7 9.39 2.79 3 2 -7 4.37 1.99 3 -3 0 3283.13 32.37 3 3 0 3214.27 26.27 3 3 2 545.82 6.95 3 -3 2 544.32 13.84 -3 3 -4 2079.85 28.64 3 -3 4 2057.67 27.50 3 3 -4 2078.03 29.92 -3 3 -6 92.61 6.74 3 3 -6 96.72 7.59 0 -4 0 1.63 0.89 0 4 0 0.45 0.87 4 0 2 2526.77 24.14 0 -4 2 2523.55 27.62 0 -4 -2 2524.41 22.82 0 4 -4 31.03 3.90 0 -4 -4 28.64 2.55 4 0 4 27.97 2.01 0 4 -6 733.96 20.67 4 0 -6 732.36 20.17 1 -4 -1 667.26 13.20 -1 4 1 749.00 15.48 1 -4 1 695.63 14.47 -1 -4 -1 656.08 11.48 4 -1 1 678.63 13.33 -1 -4 1 695.15 13.61 1 4 1 719.02 12.08 1 -4 -3 482.35 11.36 1 -4 3 487.49 13.17 -1 4 -3 498.58 13.60 4 1 3 458.86 6.30 4 -1 3 480.55 10.99 1 4 -3 474.92 13.17 -1 -4 -3 477.86 8.20 -1 4 -5 295.81 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1 6 -3 54.89 5.37 1 -6 -3 61.48 4.81 -1 6 -3 57.09 5.60 6 -1 3 54.23 4.69 6 1 3 57.08 4.20 1 6 -5 34.79 5.06 -1 6 -5 35.87 5.13 -2 -6 0 70.91 5.21 -2 6 0 71.81 6.19 2 6 0 77.45 5.61 -2 6 -2 778.21 19.92 6 -2 2 853.41 19.17 2 6 2 828.63 16.42 2 6 -2 798.53 19.01 -2 -6 -2 782.87 14.78 2 6 -4 9.18 3.00 -2 6 -4 8.29 2.76 6 2 -6 256.47 13.88 2 6 -6 242.45 13.84 -2 6 -6 237.62 13.70 6 3 1 -0.37 1.23 3 6 -1 1.54 1.62 -3 -6 -1 0.72 1.15 3 6 1 0.48 1.30 -3 6 -1 1.10 1.75 -3 6 -3 2.88 2.17 3 6 -3 3.25 1.99 6 3 3 0.91 0.71 6 3 -3 6.07 2.48 6 3 3 3.26 0.75 3 6 -5 -1.09 2.50 6 3 -5 2.43 1.91 -3 6 -5 1.59 2.02 4 6 0 1.49 1.67 6 4 0 0.34 1.46 6 4 -2 1088.84 24.29 6 4 2 1146.77 16.59 -4 6 -2 1053.83 25.91 4 6 -2 1079.96 24.04 4 6 2 1116.53 17.84 4 6 -4 8.27 2.66 6 4 -4 7.77 2.49 -4 6 -4 9.74 3.30 -4 6 -6 328.84 16.58 5 6 -1 51.73 5.48 6 5 1 47.30 4.34 5 6 1 46.49 4.31 6 5 -1 43.56 5.03 6 5 -3 42.73 5.32 -5 6 -3 29.16 5.22 5 6 -3 36.91 5.15 -5 6 -5 17.27 4.61 6 6 0 1276.29 25.42 6 6 2 46.85 3.85 6 6 -2 44.84 5.67 6 6 -4 647.57 21.83 0 7 -1 0.04 1.72 0 7 1 0.11 1.61 0 -7 -3 2.30 1.27 0 7 -3 -1.17 2.05 0 7 -5 2.95 2.27 -1 7 0 475.01 15.99 1 7 0 476.21 14.92 -1 -7 -2 -1.07 1.01 -1 7 -2 -1.07 1.68 1 7 -2 0.19 1.85 1 7 2 0.42 1.40 1 7 -4 394.95 16.02 -1 7 -4 405.76 16.50 -2 7 -1 250.04 12.34 -2 -7 -1 249.29 9.97 2 7 -1 256.38 11.69 2 7 1 247.44 10.17 -2 7 -3 183.96 10.90 -2 -7 -3 181.77 7.32 2 7 -3 190.26 10.62 7 2 -5 124.29 9.58 2 7 -5 123.28 9.56 -2 7 -5 107.34 9.31 -3 7 0 126.87 9.11 3 7 0 132.39 8.22 -3 -7 -2 843.62 17.03 7 3 2 889.63 16.46 3 7 2 836.80 17.83 -3 7 -2 833.16 23.80 3 7 -2 848.64 22.10 3 7 -4 39.75 5.40 7 3 -4 27.59 4.91 -3 7 -4 29.40 5.11 7 4 -1 94.36 7.58 7 4 1 81.32 5.92 4 7 -1 99.29 7.54 -4 7 -1 101.87 8.72 4 7 1 94.82 6.32 7 4 -3 65.66 6.79 -4 7 -3 68.99 7.67 4 7 -3 73.27 7.16 -4 7 -5 36.14 6.22 7 5 0 200.34 10.29 5 7 0 211.58 10.54 5 7 2 8.38 2.00 5 7 -2 7.25 2.87 7 5 -2 7.77 2.82 7 5 -4 190.61 11.99 5 7 -4 200.09 12.37 -5 7 -4 188.99 13.26 7 6 1 42.22 4.42 6 7 -1 43.72 5.54 6 7 1 46.74 4.71 7 6 -1 40.64 5.34 6 7 -3 29.76 4.86 7 6 -3 30.69 5.18 7 7 0 247.34 11.94 7 7 -2 2.89 2.85 0 8 0 171.79 10.24 0 8 -2 239.41 12.33 0 8 -4 61.20 6.88 -1 8 -1 376.32 15.60 1 8 1 380.64 14.45 -1 8 1 387.19 15.74 1 8 -1 383.40 15.15 1 8 -3 281.83 13.72 -1 8 -3 286.19 14.02 -2 8 0 197.20 11.77 2 8 0 209.37 10.94 -2 8 -2 188.19 11.41 2 8 2 197.63 10.33 2 8 -2 178.68 10.67 -2 8 -4 82.29 8.39 2 8 -4 75.80 7.81 3 8 1 10.74 2.53 -3 8 -1 6.81 2.70 3 8 -1 11.20 3.05 8 3 -3 5.80 2.48 -3 8 -3 6.84 3.17 3 8 -3 6.40 2.60 8 4 0 271.28 12.43 4 8 0 286.43 12.93 4 8 2 77.27 6.23 8 4 -2 66.20 7.22 -4 8 -2 79.96 8.25 4 8 -2 64.93 6.93 8 5 -1 311.55 14.32 8 5 1 327.68 12.23 5 8 -1 347.74 15.46 5 8 1 320.83 12.66 8 5 -3 256.48 14.12 5 8 -3 250.37 14.23 -5 8 -3 227.09 14.66 8 6 0 104.79 7.94 6 8 0 105.17 8.08 8 6 -2 103.23 8.87 6 8 -2 118.06 9.90 7 8 -1 80.35 7.81 8 7 -1 89.42 8.34 0 9 1 1.28 1.82 0 9 -1 0.09 2.05 0 9 -3 0.38 2.19 -1 9 0 3.80 2.35 1 9 0 6.01 2.41 -1 9 -2 281.18 14.72 1 9 2 286.29 13.66 1 9 -2 269.67 14.28 -2 9 -1 52.98 6.83 2 9 -1 46.40 6.08 2 9 1 40.82 5.21 2 9 -3 40.75 5.88 -2 9 -3 49.57 6.80 3 9 0 529.94 18.62 -3 9 -2 56.25 7.28 3 9 -2 63.77 7.31 4 9 1 47.88 5.43 9 4 -1 54.46 6.41 9 4 1 50.16 5.28 4 9 -1 51.11 6.45 9 5 0 12.41 3.22 5 9 0 11.19 3.08 9 5 -2 64.21 7.32 6 9 -1 1.87 2.12 9 6 -1 -4.85 3.14 0 10 0 10.39 3.45 -1 10 -1 38.01 6.19 1 10 -1 37.43 5.99 1 10 1 40.30 5.72 -1 10 1 38.88 6.10 2 10 0 308.85 15.46 -2 10 0 273.99 16.09 3 10 -1 4.57 2.72 3 10 1 4.79 2.23 10 4 0 274.83 13.40 4 10 0 290.86 14.73 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 13207 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x, z' 'x, -y, -z+1/2' '-x, -y, z' '-y, -x, -z+1/2' 'y, x, -z+1/2' 'y, -x, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, -x+1/2, -z+1' 'y+1/2, x+1/2, -z+1' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1' '-x, -y, -z' 'y, -x, -z' '-x, y, z-1/2' 'x, y, -z' 'y, x, z-1/2' '-y, -x, z-1/2' '-y, x, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, y+1/2, z' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, x+1/2, z' '-y+1/2, -x+1/2, z' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Se Se 0.65828(10) 0.15828(10) 0.0000 0.0173(4) Uani 1 4 d S T P Ga Ga 0.5000 0.0000 0.2500 0.0121(5) Uani 0.6 8 d S T P Ge Ge 0.5000 0.0000 0.2500 0.0121(5) Uani 0.4 8 d S T P K1 K 1.0000 0.0000 0.2500 0.097(5) Uani 0.6 8 d S T P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se 0.0197(5) 0.0197(5) 0.0124(6) 0.000 0.000 -0.0073(5) Ga 0.0138(6) 0.0138(6) 0.0086(8) 0.000 0.000 0.000 Ge 0.0138(6) 0.0138(6) 0.0086(8) 0.000 0.000 0.000 K1 0.015(2) 0.015(2) 0.260(16) 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 K K 0.2009 0.2494 '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' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ge Ge 0.1547 1.8001 '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 Ge Se Ga 0.0 17_655 17_655 Ge Se Ga 81.0 17_655 . Ga Se Ga 80.98(4) 17_655 . Ge Se K1 121.833(16) 17_655 25_655 Ga Se K1 121.833(16) 17_655 25_655 Ga Se K1 86.546(7) . 25_655 Ge Se K1 121.833(16) 17_655 . Ga Se K1 121.833(16) 17_655 . Ga Se K1 86.546(7) . . K1 Se K1 113.686(18) 25_655 . Ge Se K1 86.546(7) 17_655 9_454 Ga Se K1 86.546(7) 17_655 9_454 Ga Se K1 121.833(16) . 9_454 K1 Se K1 53.813(10) 25_655 9_454 K1 Se K1 144.22(3) . 9_454 Ge Se K1 86.546(7) 17_655 17_755 Ga Se K1 86.546(7) 17_655 17_755 Ga Se K1 121.833(16) . 17_755 K1 Se K1 144.22(3) 25_655 17_755 K1 Se K1 53.813(10) . 17_755 K1 Se K1 113.686(18) 9_454 17_755 Se Ga Se 99.02(4) . 17_655 Se Ga Se 114.937(19) . 26 Se Ga Se 114.937(19) 17_655 26 Se Ga Se 114.937(19) . 10_545 Se Ga Se 114.937(19) 17_655 10_545 Se Ga Se 99.02(4) 26 10_545 K1 K1 K1 180.0 17_756 17_755 K1 K1 Se 63.093(5) 17_756 10_645 K1 K1 Se 116.907(5) 17_755 10_645 K1 K1 Se 116.907(5) 17_756 2_645 K1 K1 Se 63.093(5) 17_755 2_645 Se K1 Se 144.23(3) 10_645 2_645 K1 K1 Se 63.093(5) 17_756 25_655 K1 K1 Se 116.907(5) 17_755 25_655 Se K1 Se 78.183(4) 10_645 25_655 Se K1 Se 135.98(3) 2_645 25_655 K1 K1 Se 63.093(5) 17_756 26 K1 K1 Se 116.907(5) 17_755 26 Se K1 Se 126.187(10) 10_645 26 Se K1 Se 66.313(18) 2_645 26 Se K1 Se 78.183(4) 25_655 26 K1 K1 Se 116.907(5) 17_756 18_665 K1 K1 Se 63.093(5) 17_755 18_665 Se K1 Se 66.313(18) 10_645 18_665 Se K1 Se 126.187(10) 2_645 18_665 Se K1 Se 71.97(3) 25_655 18_665 Se K1 Se 144.23(3) 26 18_665 K1 K1 Se 63.093(5) 17_756 9_545 K1 K1 Se 116.907(5) 17_755 9_545 Se K1 Se 78.183(4) 10_645 9_545 Se K1 Se 71.97(3) 2_645 9_545 Se K1 Se 126.187(10) 25_655 9_545 Se K1 Se 78.183(4) 26 9_545 Se K1 Se 135.98(3) 18_665 9_545 K1 K1 Se 116.907(5) 17_756 17_755 K1 K1 Se 63.093(5) 17_755 17_755 Se K1 Se 71.97(3) 10_645 17_755 Se K1 Se 78.183(4) 2_645 17_755 Se K1 Se 144.23(4) 25_655 17_755 Se K1 Se 135.98(3) 26 17_755 Se K1 Se 78.183(4) 18_665 17_755 Se K1 Se 66.313(18) 9_545 17_755 K1 K1 Se 116.907(5) 17_756 . K1 K1 Se 63.093(5) 17_755 . Se K1 Se 135.98(3) 10_645 . Se K1 Se 78.182(4) 2_645 . Se K1 Se 66.313(18) 25_655 . Se K1 Se 71.97(3) 26 . Se K1 Se 78.183(4) 18_665 . Se K1 Se 144.22(3) 9_545 . Se K1 Se 126.187(10) 17_755 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Se Ge 2.3901(9) 17_655 Se Ga 2.3901(9) 17_655 Se Ga 2.3901(9) . Se K1 3.4295(4) 25_655 Se K1 3.4295(4) . Se K1 3.4295(4) 9_454 Se K1 3.4295(4) 17_755 Ga Se 2.3902(9) 17_655 Ga Se 2.3902(9) 26 Ga Se 2.3902(9) 10_545 K1 K1 3.1040(4) 17_756 K1 K1 3.1040(4) 17_755 K1 Se 3.4295(4) 10_645 K1 Se 3.4295(4) 2_645 K1 Se 3.4295(4) 25_655 K1 Se 3.4295(4) 26 K1 Se 3.4295(4) 18_665 K1 Se 3.4295(4) 9_545 K1 Se 3.4295(4) 17_755