#------------------------------------------------------------------------------ #$Date: 2019-10-09 09:46:25 +0300 (Wed, 09 Oct 2019) $ #$Revision: 219190 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234483.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_7234483 loop_ _publ_author_name 'Felix Fahrnbauer' 'Stefan Maier' 'Martin Grundei' 'Nadja Giesbrecht' 'Markus Nentwig' 'Tobias Rosenthal' 'Gerald Wagner' 'G. Jeffrey Snyder' 'Oliver Oeckler' _publ_section_title ; Heterostructures of skutterudites and germanium antimony tellurides - structure analysis and thermoelectric properties of bulk samples ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 10525 _journal_page_last 10533 _journal_paper_doi 10.1039/C5TC01509J _journal_volume 3 _journal_year 2015 _chemical_formula_sum 'Ge0.77 Sb0.15 Te' _chemical_formula_weight 202.19 _chemical_name_common 'germanium antimony telluride' _space_group_crystal_system trigonal _space_group_IT_number 160 _space_group_name_Hall 'R 3 -2"' _space_group_name_H-M_alt 'R 3 m :H' _atom_sites_solution_hydrogens none _atom_sites_solution_primary model _atom_sites_solution_secondary none _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 4.2348(11) _cell_length_b 4.2348(11) _cell_length_c 10.373(3) _cell_measurement_temperature 293(2) _cell_volume 161.10(8) _computing_cell_refinement SAINT _computing_data_collection 'Spec software' _computing_data_reduction SAINT _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution model _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.940 _diffrn_measurement_device_type 'Heavy Duty (Huber)' _diffrn_measurement_method oscillation _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.2946 _diffrn_reflns_av_unetI/netI 0.0797 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.940 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 871 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.939 _diffrn_reflns_theta_full 10.181 _diffrn_reflns_theta_max 15.361 _diffrn_reflns_theta_min 2.442 _diffrn_source 'ESRF beamline ID11' _exptl_absorpt_coefficient_mu 9.051 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.45 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour metallic_dark_grey _exptl_crystal_density_diffrn 6.252 _exptl_crystal_description microcrystallite _exptl_crystal_F_000 253.4 _exptl_crystal_size_max 0.0005 _exptl_crystal_size_mid 0.0003 _exptl_crystal_size_min 0.0001 _refine_diff_density_max 0.896 _refine_diff_density_min -0.843 _refine_diff_density_rms 0.191 _refine_ls_abs_structure_details ; Flack x determined using 125 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.32(4) _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 9 _refine_ls_number_reflns 138 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0314 _refine_ls_R_factor_gt 0.0314 _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^)+0.1858P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0885 _refine_ls_wR_factor_ref 0.0885 _reflns_Friedel_coverage 0.979 _reflns_Friedel_fraction_full 0.979 _reflns_Friedel_fraction_max 0.938 _reflns_number_gt 871 _reflns_number_total 871 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-10525.cif _cod_data_source_block FFSM21B_matrix _cod_original_cell_volume 161.10(11) _cod_database_code 7234483 _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. ; _exptl_absorpt_special_details ; There is almost no absorption in such a microcrystal, the correction by SADABS with a transmission ratio 0.49 / 1 describes scaling and beam inhomogeneity rather than absorption. ; _shelx_res_file ; csad_xprep_055_hklf5.res created by SHELXL-2014/7 TITL 160_1 CELL 0.29460 4.2348 4.2348 10.3732 90.000 90.000 120.000 ZERR 3.00 0.0011 0.0011 0.0026 0.000 0.000 0.000 LATT -3 SYMM -y,x-y,z SYMM -x+y,-x,z SYMM -y,-x,z SYMM -x+y,y,z SYMM x,x-y,z SFAC GE SB TE DISP Ge 0.2870 0.3609 DISP Sb 0.0537 2.0709 DISP Te -0.0510 2.2176 UNIT 2.31 0.46 3 EADP GE1 SB1 EXYZ GE1 SB1 L.S. 10 FMAP 2 PLAN 20 ACTA WGHT 0.000000 0.185800 BASF 0.21265 0.25203 0.25442 FVAR 0.55837 GE1 1 0.000000 0.000000 0.020292 10.12821 0.01926 0.01926 = 0.01626 0.00000 0.00000 0.00963 SB1 2 0.000000 0.000000 0.020292 10.02564 0.01926 0.01926 = 0.01626 0.00000 0.00000 0.00963 TE2 3 0.000000 0.000000 10.500000 10.16667 0.02084 0.02084 = 0.01819 0.00000 0.00000 0.01042 HKLF 5 REM 160_1 REM R1 = 0.0314 for 871 Fo > 4sig(Fo) and 0.0314 for all 871 data REM 9 parameters refined using 0 restraints END WGHT 0.0000 0.1850 REM Highest difference peak 0.896, deepest hole -0.843, 1-sigma level 0.191 Q1 1 -0.1576 -0.0788 -0.0112 10.50000 0.05 0.77 Q2 1 0.0000 0.0000 -0.0495 10.16667 0.05 0.64 Q3 1 -0.1130 0.1130 0.5224 10.50000 0.05 0.60 Q4 1 -0.0864 0.0864 0.1234 10.50000 0.05 0.59 Q5 1 -0.1734 -0.0867 0.4020 10.50000 0.05 0.57 Q6 1 0.1199 -0.1199 0.4726 10.50000 0.05 0.55 Q7 1 0.0936 0.1872 -0.1293 10.50000 0.05 0.51 Q8 1 0.0000 0.0000 0.5778 10.16667 0.05 0.46 Q9 1 -0.1366 -0.2733 -0.0407 10.50000 0.05 0.42 Q10 1 -0.1134 -0.2268 0.0478 10.50000 0.05 0.41 Q11 1 0.0050 0.3356 0.0016 11.00000 0.05 0.41 Q12 1 0.1355 0.2710 0.0297 10.50000 0.05 0.40 Q13 1 -0.0932 -0.1863 0.6548 10.50000 0.05 0.38 Q14 1 0.2504 -0.2505 -0.0531 10.50000 0.05 0.36 Q15 1 -0.1227 0.1227 0.1780 10.50000 0.05 0.35 Q16 1 -0.0757 0.2701 0.5483 11.00000 0.05 0.33 Q17 1 -0.3086 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6 -5 -10 123.45 12.57 -3 7 -1 2 123.45 12.57 4 6 1 2 126.65 16.89 -1 1 5 -10 126.65 16.89 -2 2 -1 -18 126.65 16.89 -3 7 -5 -6 126.65 16.89 4 2 -1 -18 127.81 12.02 -1 7 -5 -6 127.81 12.02 -2 6 1 2 127.81 12.02 -3 1 5 -10 127.81 12.02 4 -6 7 2 100.58 10.72 -1 -5 -1 -10 100.58 10.72 -2 2 -7 6 100.58 10.72 -3 1 1 18 100.58 10.72 4 -5 -1 -10 92.20 9.99 -1 2 -7 6 92.20 9.99 -2 1 1 18 92.20 9.99 -3 -6 7 2 92.20 9.99 4 1 -2 -18 119.05 11.33 -1 7 -6 -2 119.05 11.33 -2 5 2 6 119.05 11.33 -3 -1 6 -10 119.05 11.33 4 -5 -2 -6 92.81 10.68 -1 1 -6 10 92.81 10.68 -2 -1 2 18 92.81 10.68 -3 -7 6 2 92.81 10.68 4 -6 1 -10 88.13 10.26 -1 1 -7 2 88.13 10.26 -2 2 -1 18 88.13 10.26 -3 -5 7 6 88.13 10.26 4 -6 5 10 116.35 12.03 -1 -7 1 -2 116.35 12.03 -2 -2 -5 6 116.35 12.03 -3 -1 -1 18 116.35 12.03 4 5 -6 -10 119.20 10.08 -1 7 -2 6 119.20 10.08 -2 1 6 -2 119.20 10.08 -3 -1 2 -18 119.20 10.08 4 6 -5 -10 115.26 11.07 -1 7 -1 2 115.26 11.07 -2 2 5 -6 115.26 11.07 -3 1 1 -18 115.26 11.07 4 -5 7 6 122.26 14.40 -1 -6 1 -10 122.26 14.40 -2 1 -7 2 122.26 14.40 -3 2 -1 18 122.26 14.40 4 -6 1 -10 123.03 13.32 -1 1 -7 2 123.03 13.32 -2 2 -1 18 123.03 13.32 -3 -5 7 6 123.03 13.32 4 -5 6 10 128.84 11.18 -1 -7 2 -6 128.84 11.18 -2 -1 -6 2 128.84 11.18 -3 1 -2 18 128.84 11.18 4 -5 -1 -10 91.12 13.02 -1 2 -7 6 91.12 13.02 -2 1 1 18 91.12 13.02 -3 -6 7 2 91.12 13.02 4 -5 0 7 158.05 16.17 -1 -4 -1 9 158.05 16.17 -2 -4 0 11 158.05 16.17 -3 -5 1 9 158.05 16.17 4 5 -1 -9 206.88 16.26 -1 5 0 -7 206.88 16.26 -2 4 1 -9 206.88 16.26 -3 4 0 -11 206.88 16.26 4 4 0 -11 170.68 17.15 -1 5 -1 -9 170.68 17.15 -2 5 0 -7 170.68 17.15 -3 4 1 -9 170.68 17.15 4 5 0 -7 189.03 20.34 -1 4 1 -9 189.03 20.34 -2 4 0 -11 189.03 20.34 -3 5 -1 -9 189.03 20.34 4 5 0 -7 204.20 16.93 -1 4 1 -9 204.20 16.93 -2 4 0 -11 204.20 16.93 -3 5 -1 -9 204.20 16.93 4 4 1 -9 191.78 16.59 -1 4 0 -11 191.78 16.59 -2 5 -1 -9 191.78 16.59 -3 5 0 -7 191.78 16.59 4 -5 5 -7 182.29 15.39 -1 -1 -4 -9 182.29 15.39 -2 4 -5 9 182.29 15.39 -3 0 4 11 182.29 15.39 4 5 -1 -9 182.11 18.84 -1 5 0 -7 182.11 18.84 -2 4 1 -9 182.11 18.84 -3 4 0 -11 182.11 18.84 4 -4 -1 9 167.49 15.39 -1 -4 0 11 167.49 15.39 -2 -5 1 9 167.49 15.39 -3 -5 0 7 167.49 15.39 4 -5 1 9 204.97 15.84 -1 -5 0 7 204.97 15.84 -2 -4 -1 9 204.97 15.84 -3 -4 0 11 204.97 15.84 4 -4 0 11 191.52 15.75 -1 -5 1 9 191.52 15.75 -2 -5 0 7 191.52 15.75 -3 -4 -1 9 191.52 15.75 4 -5 4 -9 196.85 15.39 -1 0 -5 -7 196.85 15.39 -2 4 -4 11 196.85 15.39 -3 -1 5 9 196.85 15.39 4 -5 -1 5 128.65 12.94 -1 -3 -2 11 128.65 12.94 -2 -4 1 13 128.65 12.94 -3 -6 2 7 128.65 12.94 4 -2 6 7 140.30 12.51 -1 -5 3 -11 140.30 12.51 -2 1 -6 -5 140.30 12.51 -3 4 -3 13 140.30 12.51 4 4 -1 -13 140.53 14.18 -1 6 -2 -7 140.53 14.18 -2 5 1 -5 140.53 14.18 -3 3 2 -11 140.53 14.18 4 5 1 -5 141.71 14.02 -1 3 2 -11 141.71 14.02 -2 4 -1 -13 141.71 14.02 -3 6 -2 -7 141.71 14.02 4 -5 2 11 126.16 13.13 -1 -6 1 5 126.16 13.13 -2 -4 -2 7 126.16 13.13 -3 -3 -1 13 126.16 13.13 4 -6 5 -5 103.28 13.64 -1 -2 -4 -7 103.28 13.64 -2 3 -5 11 103.28 13.64 -3 -1 4 13 103.28 13.64 4 1 -4 -13 157.26 12.66 -1 6 -5 5 157.26 12.66 -2 2 4 7 157.26 12.66 -3 -3 5 -11 157.26 12.66 4 1 -4 -13 156.92 11.44 -1 6 -5 5 156.92 11.44 -2 2 4 7 156.92 11.44 -3 -3 5 -11 156.92 11.44 4 2 4 7 120.16 11.38 -1 -3 5 -11 120.16 11.38 -2 1 -4 -13 120.16 11.38 -3 6 -5 5 120.16 11.38 4 -1 6 5 135.16 11.17 -1 -4 3 -13 135.16 11.17 -2 2 -6 -7 135.16 11.17 -3 5 -3 11 135.16 11.17 4 3 1 -13 148.23 13.83 -1 5 -2 -11 148.23 13.83 -2 6 -1 -5 148.23 13.83 -3 4 2 -7 148.23 13.83 4 6 -2 -7 96.68 18.07 -1 5 1 -5 96.68 18.07 -2 3 2 -11 96.68 18.07 -3 4 -1 -13 96.68 18.07 4 -6 4 -7 140.84 11.84 -1 -1 -5 -5 140.84 11.84 -2 3 -4 13 140.84 11.84 -3 -2 5 11 140.84 11.84 4 -6 2 7 141.70 13.85 -1 -5 -1 5 141.70 13.85 -2 -3 -2 11 141.70 13.85 -3 -4 1 13 141.70 13.85 4 3 2 -11 136.95 13.32 -1 4 -1 -13 136.95 13.32 -2 6 -2 -7 136.95 13.32 -3 5 1 -5 136.95 13.32 4 -4 1 13 159.22 12.47 -1 -6 2 7 159.22 12.47 -2 -5 -1 5 159.22 12.47 -3 -3 -2 11 159.22 12.47 4 1 5 5 129.47 11.46 -1 -3 4 -13 129.47 11.46 -2 2 -5 -11 129.47 11.46 -3 6 -4 7 129.47 11.46 4 -6 5 -5 133.71 11.94 -1 -2 -4 -7 133.71 11.94 -2 3 -5 11 133.71 11.94 -3 -1 4 13 133.71 11.94 4 6 -1 -5 153.97 12.94 -1 4 2 -7 153.97 12.94 -2 3 1 -13 153.97 12.94 -3 5 -2 -11 153.97 12.94 4 6 -1 -5 150.22 18.23 -1 4 2 -7 150.22 18.23 -2 3 1 -13 150.22 18.23 -3 5 -2 -11 150.22 18.23 4 2 4 7 157.49 11.21 -1 -3 5 -11 157.49 11.21 -2 1 -4 -13 157.49 11.21 -3 6 -5 5 157.49 11.21 4 -5 6 -5 129.30 12.17 -1 -2 -3 -11 129.30 12.17 -2 4 -6 7 129.30 12.17 -3 1 3 13 129.30 12.17 4 6 -2 -7 157.80 13.01 -1 5 1 -5 157.80 13.01 -2 3 2 -11 157.80 13.01 -3 4 -1 -13 157.80 13.01 4 4 2 -7 168.24 14.51 -1 3 1 -13 168.24 14.51 -2 5 -2 -11 168.24 14.51 -3 6 -1 -5 168.24 14.51 4 -1 6 5 137.92 11.53 -1 -4 3 -13 137.92 11.53 -2 2 -6 -7 137.92 11.53 -3 5 -3 11 137.92 11.53 4 -2 6 7 149.82 11.40 -1 -5 3 -11 149.82 11.40 -2 1 -6 -5 149.82 11.40 -3 4 -3 13 149.82 11.40 4 -5 3 -11 148.84 12.48 -1 1 -6 -5 148.84 12.48 -2 4 -3 13 148.84 12.48 -3 -2 6 7 148.84 12.48 4 -6 4 -7 157.06 13.51 -1 -1 -5 -5 157.06 13.51 -2 3 -4 13 157.06 13.51 -3 -2 5 11 157.06 13.51 4 5 -2 -11 142.14 18.80 -1 6 -1 -5 142.14 18.80 -2 4 2 -7 142.14 18.80 -3 3 1 -13 142.14 18.80 4 5 1 -5 130.68 19.21 -1 3 2 -11 130.68 19.21 -2 4 -1 -13 130.68 19.21 -3 6 -2 -7 130.68 19.21 4 -6 1 5 141.39 13.75 -1 -4 -2 7 141.39 13.75 -2 -3 -1 13 141.39 13.75 -3 -5 2 11 141.39 13.75 4 2 -5 -11 143.85 11.83 -1 6 -4 7 143.85 11.83 -2 1 5 5 143.85 11.83 -3 -3 4 -13 143.85 11.83 4 -6 3 9 114.48 12.48 -1 -6 0 3 114.48 12.48 -2 -3 -3 9 114.48 12.48 -3 -3 0 15 114.48 12.48 4 6 0 -3 159.64 20.17 -1 3 3 -9 159.64 20.17 -2 3 0 -15 159.64 20.17 -3 6 -3 -9 159.64 20.17 4 -6 6 -3 95.85 11.61 -1 -3 -3 -9 95.85 11.61 -2 3 -6 9 95.85 11.61 -3 0 3 15 95.85 11.61 4 -6 3 -9 110.53 10.04 -1 0 -6 -3 110.53 10.04 -2 3 -3 15 110.53 10.04 -3 -3 6 9 110.53 10.04 4 -6 3 -9 100.24 11.34 -1 0 -6 -3 100.24 11.34 -2 3 -3 15 100.24 11.34 -3 -3 6 9 100.24 11.34 4 0 6 3 113.38 9.83 -1 -3 3 -15 113.38 9.83 -2 3 -6 -9 113.38 9.83 -3 6 -3 9 113.38 9.83 4 3 3 -9 113.10 12.95 -1 3 0 -15 113.10 12.95 -2 6 -3 -9 113.10 12.95 -3 6 0 -3 113.10 12.95 4 -6 6 -3 91.13 10.26 -1 -3 -3 -9 91.13 10.26 -2 3 -6 9 91.13 10.26 -3 0 3 15 91.13 10.26 4 -6 0 3 109.35 12.06 -1 -3 -3 9 109.35 12.06 -2 -3 0 15 109.35 12.06 -3 -6 3 9 109.35 12.06 4 3 0 -15 126.28 12.47 -1 6 -3 -9 126.28 12.47 -2 6 0 -3 126.28 12.47 -3 3 3 -9 126.28 12.47 4 -3 6 9 118.88 10.12 -1 -6 3 -9 118.88 10.12 -2 0 -6 -3 118.88 10.12 -3 3 -3 15 118.88 10.12 4 6 0 -3 137.38 12.60 -1 3 3 -9 137.38 12.60 -2 3 0 -15 137.38 12.60 -3 6 -3 -9 137.38 12.60 4 4 -2 -15 130.95 12.29 -1 7 -3 -5 130.95 12.29 -2 5 2 -3 130.95 12.29 -3 2 3 -13 130.95 12.29 4 5 2 -3 89.37 18.79 -1 2 3 -13 89.37 18.79 -2 4 -2 -15 89.37 18.79 -3 7 -3 -5 89.37 18.79 4 -5 7 -3 101.40 9.43 -1 -3 -2 -13 101.40 9.43 -2 4 -7 5 101.40 9.43 -3 2 2 15 101.40 9.43 4 -3 7 5 96.15 8.22 -1 -5 2 -13 96.15 8.22 -2 2 -7 -3 96.15 8.22 -3 4 -2 15 96.15 8.22 4 -2 7 3 98.01 8.58 -1 -4 2 -15 98.01 8.58 -2 3 -7 -5 98.01 8.58 -3 5 -2 13 98.01 8.58 4 2 5 3 66.42 10.84 -1 -2 4 -15 66.42 10.84 -2 3 -5 -13 66.42 10.84 -3 7 -4 5 66.42 10.84 4 5 -3 -13 108.78 10.45 -1 7 -2 -3 108.78 10.45 -2 4 3 -5 108.78 10.45 -3 2 2 -15 108.78 10.45 4 3 4 5 74.37 11.34 -1 -2 5 -13 74.37 11.34 -2 2 -4 -15 74.37 11.34 -3 7 -5 3 74.37 11.34 4 -5 3 13 95.89 9.89 -1 -7 2 3 95.89 9.89 -2 -4 -3 5 95.89 9.89 -3 -2 -2 15 95.89 9.89 4 5 -3 -13 93.30 16.92 -1 7 -2 -3 93.30 16.92 -2 4 3 -5 93.30 16.92 -3 2 2 -15 93.30 16.92 4 -5 -2 3 99.98 9.83 -1 -2 -3 13 99.98 9.83 -2 -4 2 15 99.98 9.83 -3 -7 3 5 99.98 9.83 4 -5 2 -13 97.88 9.89 -1 2 -7 -3 97.88 9.89 -2 4 -2 15 97.88 9.89 -3 -3 7 5 97.88 9.89 4 2 5 3 100.16 9.03 -1 -2 4 -15 100.16 9.03 -2 3 -5 -13 100.16 9.03 -3 7 -4 5 100.16 9.03 4 3 4 5 85.23 8.51 -1 -2 5 -13 85.23 8.51 -2 2 -4 -15 85.23 8.51 -3 7 -5 3 85.23 8.51 4 4 3 -5 83.05 12.83 -1 2 2 -15 83.05 12.83 -2 5 -3 -13 83.05 12.83 -3 7 -2 -3 83.05 12.83 4 -5 7 -3 100.62 10.00 -1 -3 -2 -13 100.62 10.00 -2 4 -7 5 100.62 10.00 -3 2 2 15 100.62 10.00 4 -3 7 5 88.00 9.70 -1 -5 2 -13 88.00 9.70 -2 2 -7 -3 88.00 9.70 -3 4 -2 15 88.00 9.70 4 -3 5 13 118.51 8.54 -1 -7 4 -5 118.51 8.54 -2 -2 -5 -3 118.51 8.54 -3 2 -4 15 118.51 8.54 4 5 2 -3 108.90 11.55 -1 2 3 -13 108.90 11.55 -2 4 -2 -15 108.90 11.55 -3 7 -3 -5 108.90 11.55 4 -4 6 11 92.55 8.01 -1 -7 3 -7 92.55 8.01 -2 -1 -6 -1 92.55 8.01 -3 2 -3 17 92.55 8.01 4 -6 -1 1 67.03 9.72 -1 -2 -4 11 67.03 9.72 -2 -3 1 17 67.03 9.72 -3 -7 4 7 67.03 9.72 4 -6 2 -11 63.21 7.54 -1 1 -7 -1 63.21 7.54 -2 3 -2 17 63.21 7.54 -3 -4 7 7 63.21 7.54 4 -6 7 -1 60.45 10.99 -1 -4 -2 -11 60.45 10.99 -2 3 -7 7 60.45 10.99 -3 1 2 17 60.45 10.99 4 -4 7 7 92.75 7.28 -1 -6 2 -11 92.75 7.28 -2 1 -7 -1 92.75 7.28 -3 3 -2 17 92.75 7.28 4 -4 7 7 87.15 10.69 -1 -6 2 -11 87.15 10.69 -2 1 -7 -1 87.15 10.69 -3 3 -2 17 87.15 10.69 4 4 3 7 71.69 6.86 -1 -2 6 -11 71.69 6.86 -2 1 -3 -17 71.69 6.86 -3 7 -6 1 71.69 6.86 4 -6 7 -1 54.10 7.85 -1 -4 -2 -11 54.10 7.85 -2 3 -7 7 54.10 7.85 -3 1 2 17 54.10 7.85 4 4 3 7 76.00 8.30 -1 -2 6 -11 76.00 8.30 -2 1 -3 -17 76.00 8.30 -3 7 -6 1 76.00 8.30 4 1 6 1 81.21 8.20 -1 -2 3 -17 81.21 8.20 -2 4 -6 -11 81.21 8.20 -3 7 -3 7 81.21 8.20 4 -6 4 11 87.00 10.49 -1 -7 1 1 87.00 10.49 -2 -3 -4 7 87.00 10.49 -3 -2 -1 17 87.00 10.49 4 6 1 -1 53.87 16.44 -1 2 4 -11 53.87 16.44 -2 3 -1 -17 53.87 16.44 -3 7 -4 -7 53.87 16.44 4 6 1 -1 69.39 10.37 -1 2 4 -11 69.39 10.37 -2 3 -1 -17 69.39 10.37 -3 7 -4 -7 69.39 10.37 4 -6 2 -11 82.36 10.23 -1 1 -7 -1 82.36 10.23 -2 3 -2 17 82.36 10.23 -3 -4 7 7 82.36 10.23 4 ; _shelx_hkl_checksum 3915 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' 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 Ge1 Ge 0.0000 0.0000 0.0203(12) 0.018(4) Uani 0.7693 6 d S T P . . Sb1 Sb 0.0000 0.0000 0.0203(12) 0.018(4) Uani 0.1538 6 d S T P . . Te2 Te 0.0000 0.0000 0.5000 0.0200(15) Uani 1 6 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 Ge1 0.019(6) 0.019(6) 0.016(7) 0.000 0.000 0.010(3) Sb1 0.019(6) 0.019(6) 0.016(7) 0.000 0.000 0.010(3) Te2 0.021(4) 0.021(4) 0.018(7) 0.000 0.000 0.010(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ge Ge 0.2870 0.3609 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb 0.0537 2.0709 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.0510 2.2176 '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 Te2 Ge1 Te2 94.7(3) 13_554 13_444 Te2 Ge1 Te2 94.7(3) 13_554 13_544 Te2 Ge1 Te2 94.7(3) 13_444 13_544 Sb1 Te2 Ge1 0.0 7_445 7_445 Sb1 Te2 Sb1 94.7(3) 7_445 7 Ge1 Te2 Sb1 94.7(3) 7_445 7 Sb1 Te2 Ge1 94.7 7_445 7 Ge1 Te2 Ge1 94.7(3) 7_445 7 Sb1 Te2 Ge1 0.0 7 7 Sb1 Te2 Ge1 94.7 7_445 7_455 Ge1 Te2 Ge1 94.7(3) 7_445 7_455 Sb1 Te2 Ge1 94.7 7 7_455 Ge1 Te2 Ge1 94.7(3) 7 7_455 Sb1 Te2 Sb1 94.7(3) 7_445 7_455 Ge1 Te2 Sb1 94.7(3) 7_445 7_455 Sb1 Te2 Sb1 94.7(3) 7 7_455 Ge1 Te2 Sb1 94.7(3) 7 7_455 Ge1 Te2 Sb1 0.0(4) 7_455 7_455 Sb1 Te2 Sb1 173.4(4) 7_445 13 Ge1 Te2 Sb1 173.4(4) 7_445 13 Sb1 Te2 Sb1 89.72(4) 7 13 Ge1 Te2 Sb1 89.72(4) 7 13 Ge1 Te2 Sb1 89.72(4) 7_455 13 Sb1 Te2 Sb1 89.72(4) 7_455 13 Sb1 Te2 Sb1 89.72(4) 7_445 13_445 Ge1 Te2 Sb1 89.72(4) 7_445 13_445 Sb1 Te2 Sb1 173.4(4) 7 13_445 Ge1 Te2 Sb1 173.4(4) 7 13_445 Ge1 Te2 Sb1 89.72(4) 7_455 13_445 Sb1 Te2 Sb1 89.72(4) 7_455 13_445 Sb1 Te2 Sb1 85.5(3) 13 13_445 Sb1 Te2 Sb1 89.72(4) 7_445 13_545 Ge1 Te2 Sb1 89.72(4) 7_445 13_545 Sb1 Te2 Sb1 89.72(4) 7 13_545 Ge1 Te2 Sb1 89.72(4) 7 13_545 Ge1 Te2 Sb1 173.4(4) 7_455 13_545 Sb1 Te2 Sb1 173.4(4) 7_455 13_545 Sb1 Te2 Sb1 85.5(3) 13 13_545 Sb1 Te2 Sb1 85.5(3) 13_445 13_545 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ge1 Te2 2.878(7) 13_554 Ge1 Te2 2.878(7) 13_444 Ge1 Te2 2.878(7) 13_544 Te2 Sb1 2.878(7) 7_445 Te2 Ge1 2.878(7) 7_445 Te2 Sb1 2.878(7) 7 Te2 Ge1 2.878(7) 7 Te2 Ge1 2.878(7) 7_455 Te2 Sb1 2.878(7) 7_455 Te2 Sb1 3.121(8) 13 Te2 Sb1 3.121(8) 13_445 Te2 Sb1 3.121(8) 13_545