#------------------------------------------------------------------------------ #$Date: 2019-10-09 09:46:25 +0300 (Wed, 09 Oct 2019) $ #$Revision: 219190 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234482.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_7234482 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 'Co Ge0.74 Sb1.53 Te0.74' _chemical_formula_weight 393.6 _chemical_name_common 'GeTe-doped cobalt antimonide' _space_group_crystal_system cubic _space_group_IT_number 204 _space_group_name_Hall '-I 2 2 3' _space_group_name_H-M_alt 'I m -3' _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 90 _cell_formula_units_Z 8 _cell_length_a 8.9166(3) _cell_length_b 8.9166(3) _cell_length_c 8.9166(3) _cell_measurement_temperature 293(2) _cell_volume 708.92(4) _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 1.000 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Heavy Duty (Huber)' _diffrn_measurement_method oscillation _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.2946 _diffrn_reflns_av_R_equivalents 0.0521 _diffrn_reflns_av_unetI/netI 0.0334 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 4064 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 10.18 _diffrn_reflns_theta_max 17.13 _diffrn_reflns_theta_min 1.34 _diffrn_source 'ESRF beamline ID11' _exptl_absorpt_coefficient_mu 10.267 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.49 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour metallic_dark_grey _exptl_crystal_density_diffrn 7.375 _exptl_crystal_description microcrystallite _exptl_crystal_F_000 1338.2 _exptl_crystal_size_max 0.0003 _exptl_crystal_size_mid 0.0002 _exptl_crystal_size_min 0.0001 _refine_diff_density_max 2.754 _refine_diff_density_min -2.361 _refine_diff_density_rms 0.414 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.202 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 10 _refine_ls_number_reflns 562 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.202 _refine_ls_R_factor_all 0.0475 _refine_ls_R_factor_gt 0.0353 _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^)+(0.0329P)^2^+4.9500P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0804 _refine_ls_wR_factor_ref 0.0827 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 470 _reflns_number_total 562 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-10525.cif _cod_data_source_block FFSM21B_K1 _cod_original_cell_volume 708.93(6) _cod_database_code 7234482 _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 ; xprep_csad11.res created by SHELXL-2014/7 TITL xprep in Im-3 CELL 0.29460 8.91663 8.91663 8.91663 90.000 90.000 90.000 ZERR 8 0.00026 0.00026 0.00026 0.000 0.000 0.000 LATT 2 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM Z, X, Y SYMM Z, -X, -Y SYMM -Z, -X, Y SYMM -Z, X, -Y SYMM Y, Z, X SYMM -Y, Z, -X SYMM Y, -Z, -X SYMM -Y, -Z, X SFAC Co Sb Ge Te DISP Co 0.1905 0.1817 DISP Sb 0.0537 2.0709 DISP Ge 0.2870 0.3609 DISP Te -0.0510 2.2176 UNIT 8 12.24 5.93 5.93 SHEL 0.5 1000 ACTA L.S. 10 BOND FMAP 2 PLAN 20 EADP Sb2 Ge2 Te2 EXYZ Sb2 Ge2 Te2 WGHT 0.032900 4.950000 FVAR 0.13085 0.50596 CO1 1 0.250000 0.250000 0.250000 10.16667 0.00827 0.00827 = 0.00827 0.00071 0.00071 0.00071 SB2 2 0.500000 0.343490 0.164588 20.50000 0.00715 0.01361 = 0.01591 -0.00065 0.00000 0.00000 GE2 3 0.500000 0.343490 0.164588 -20.25000 0.00715 0.01361 = 0.01591 -0.00065 0.00000 0.00000 TE2 4 0.500000 0.343490 0.164588 -20.25000 0.00715 0.01361 = 0.01591 -0.00065 0.00000 0.00000 HKLF 4 REM xprep in Im-3 REM R1 = 0.0353 for 470 Fo > 4sig(Fo) and 0.0475 for all 562 data REM 10 parameters refined using 0 restraints END WGHT 0.0335 11.3188 REM Highest difference peak 2.754, deepest hole -2.361, 1-sigma level 0.414 Q1 1 0.5000 0.3257 0.2200 10.50000 0.05 2.75 Q2 1 0.5000 0.5000 0.5000 10.04167 0.05 2.30 Q3 1 0.5000 0.5000 0.0565 10.25000 0.05 1.68 Q4 1 0.5000 0.5000 0.1573 10.25000 0.05 1.56 Q5 1 0.4270 0.5000 0.0342 10.50000 0.05 1.51 Q6 1 0.5000 0.1580 0.0968 10.50000 0.05 1.47 Q7 1 0.5000 0.1641 0.0000 10.25000 0.05 1.43 Q8 1 0.5000 0.2058 0.0554 10.50000 0.05 1.43 Q9 1 0.5000 0.5000 0.2333 10.25000 0.05 1.35 Q10 1 0.5000 0.3293 0.2913 10.50000 0.05 1.32 Q11 1 0.5000 0.1599 0.2845 10.50000 0.05 1.31 Q12 1 0.3006 0.3697 0.1688 11.00000 0.05 1.31 Q13 1 0.4619 0.5000 0.2992 10.50000 0.05 1.25 Q14 1 0.4330 0.5000 0.2089 10.50000 0.05 1.24 Q15 1 0.5000 0.3978 0.0700 10.50000 0.05 1.23 Q16 1 0.5000 0.2203 0.2511 10.50000 0.05 1.19 Q17 1 0.3825 0.3340 0.1934 11.00000 0.05 1.15 Q18 1 0.3746 0.2264 0.0000 10.50000 0.05 1.15 Q19 1 0.5000 0.2503 0.0000 10.25000 0.05 1.14 Q20 1 0.4564 0.2529 0.1839 11.00000 0.05 1.10 ; _shelx_res_checksum 10910 _shelx_hkl_file ; 0 -1 1 113.93 6.26 0 -1 -1 106.58 6.02 1 -1 0 110.52 6.23 0 2 0 365.97 18.60 0 -2 0 360.12 18.64 1 -1 -2 197.83 10.60 -2 1 -1 210.45 10.96 -1 1 2 213.30 10.81 -1 -2 -1 211.98 10.89 -1 2 1 207.64 10.74 1 -2 -1 188.98 10.58 -1 2 -1 217.31 11.04 -2 1 1 197.71 10.80 1 2 -1 186.33 10.67 2 -1 -1 204.65 10.91 0 -2 2 19.21 2.04 0 2 -2 16.81 1.87 -2 0 2 17.46 1.42 2 0 -2 21.89 1.43 0 2 2 22.82 2.10 0 -2 -2 21.73 1.75 2 -2 0 19.68 2.28 -2 2 2 0.46 1.10 2 -2 -2 1.28 1.25 2 2 -2 1.67 0.76 2 -2 2 7.12 1.93 -3 1 0 6408.03 300.72 0 3 -1 5891.83 300.00 -1 -3 0 1269.46 65.22 1 -3 0 1233.92 65.57 -1 3 0 1266.69 65.57 3 0 -1 1364.41 66.77 1 3 0 1388.40 65.49 -3 0 1 1421.20 67.02 -2 1 3 1998.66 102.44 1 3 -2 2149.58 103.51 -1 3 2 2048.91 102.14 1 -3 2 2155.76 102.83 -1 -3 2 2125.10 103.46 2 -1 -3 2176.96 102.68 3 -2 1 2078.87 102.78 -1 3 -2 1960.80 102.56 1 2 -3 32.03 2.66 3 -1 -2 36.95 2.71 2 -3 1 38.61 3.07 -2 -3 1 31.07 2.30 2 3 -1 30.57 2.16 -1 2 3 27.89 2.86 1 -2 -3 36.90 2.65 -2 3 -1 37.04 3.29 -2 3 1 30.82 2.81 -3 1 2 30.25 2.54 2 -3 -1 28.45 2.89 -2 -3 -1 30.08 2.70 3 0 -3 1037.30 55.14 -3 0 3 1124.57 55.40 0 -3 3 1097.74 55.17 0 3 -3 1167.92 55.14 0 3 3 1069.31 55.27 -3 3 0 1171.41 55.68 0 -3 -3 1072.77 54.70 -3 3 -2 830.67 42.24 -2 3 -3 910.13 42.69 3 -2 -3 833.69 41.59 -3 -3 2 773.53 42.27 -2 3 3 818.32 41.71 3 -3 2 794.78 42.22 -2 -3 3 884.81 42.38 2 3 -3 815.41 42.12 -3 2 3 823.49 41.54 2 -3 -3 899.18 41.71 -3 3 2 796.63 41.76 0 -4 0 199.47 11.07 -4 0 0 212.06 11.47 0 4 -2 1520.05 79.39 0 4 2 1667.88 79.11 0 -4 -2 1548.60 78.76 0 -4 2 1532.88 79.38 -4 2 0 1682.91 79.82 4 -2 0 1676.58 79.56 -1 4 -1 67.52 4.53 -1 -4 -1 57.17 3.77 1 4 -1 55.80 3.82 -1 4 1 57.02 3.92 4 -1 -1 52.79 3.96 -4 1 -1 58.96 4.62 -1 -4 1 63.26 4.23 -4 1 1 68.74 4.36 1 4 1 54.90 4.03 1 -4 1 62.55 4.70 -3 1 4 235.34 11.88 4 -3 1 206.63 12.24 1 4 -3 213.58 12.09 -1 -4 -3 221.18 12.33 4 -3 -1 237.09 12.42 3 1 -4 224.19 11.72 3 -1 -4 223.24 11.69 -4 3 -1 231.22 12.91 -1 4 -3 217.91 12.66 -1 -4 3 216.58 11.95 -2 -4 0 2890.52 137.04 -2 4 0 2876.33 137.76 -4 0 2 2736.64 138.79 4 0 -2 2794.38 138.68 2 -4 0 2779.82 137.78 2 4 0 2754.33 136.89 -2 2 4 1779.00 85.30 -4 2 2 1667.06 85.04 2 -4 -2 1857.59 85.32 -2 -4 2 1792.31 85.48 4 -2 -2 1758.65 85.30 2 4 -2 1636.82 84.77 2 -2 -4 1694.60 84.49 2 -4 2 1737.92 85.45 -2 4 2 1682.91 84.86 -2 -4 -2 1640.37 85.01 1 3 -4 1974.69 102.00 3 -4 -1 1974.95 102.43 -3 4 -1 2097.83 102.86 3 -4 1 2160.17 102.51 -4 1 3 2223.79 101.98 -1 3 -4 2060.54 102.29 4 -1 -3 2245.87 102.25 -1 3 4 2026.77 102.24 -3 4 1 2118.74 102.71 -3 -4 1 1994.06 101.60 3 4 -1 2012.17 101.85 -3 -4 -1 1987.08 101.85 -3 3 4 1099.50 55.84 3 -3 -4 1192.53 55.91 3 4 -3 1117.76 55.96 3 -4 3 1084.65 56.58 4 -3 -3 1059.28 56.03 -3 -4 3 1145.72 56.41 -3 3 -4 1037.75 56.83 3 3 -4 1130.21 57.42 -4 3 3 1207.56 56.12 3 -4 -3 1183.50 56.50 0 4 -4 91.91 6.05 4 -4 0 76.37 6.42 0 -4 4 83.97 5.78 -4 0 4 94.88 5.26 0 -4 -4 87.99 5.66 -4 4 0 99.84 6.76 4 0 -4 92.18 5.19 -4 -4 0 97.77 5.85 -2 -4 4 116.39 6.85 4 -4 -2 122.77 7.49 -2 4 -4 105.11 7.61 4 -4 2 102.76 7.16 2 4 -4 108.16 7.04 -4 2 4 123.58 6.76 -4 -4 2 106.16 6.17 -4 4 2 126.84 7.76 -2 4 4 111.66 7.05 -4 4 -2 109.42 7.83 4 4 -4 1733.97 91.15 -4 4 4 1807.44 89.20 4 -4 -4 1940.78 89.80 -4 -4 4 1839.74 92.09 -4 4 -4 1717.78 90.28 0 5 -1 2.45 2.13 5 -1 0 2.79 2.38 -5 1 0 2.94 2.38 0 -5 1 9.13 2.42 0 -5 -1 7.29 1.74 0 5 1 2.16 1.71 0 5 3 1250.13 60.72 3 0 -5 1150.67 60.11 -5 3 0 1187.36 61.29 0 -5 -3 1287.29 60.69 -1 -5 0 325.07 17.46 -5 0 1 334.02 17.48 1 -5 0 330.06 18.08 1 5 0 341.94 17.55 -1 5 0 331.97 17.95 -1 5 2 23.09 2.67 -1 -5 2 18.44 3.46 -1 -5 -2 19.87 2.58 1 -5 2 16.38 3.58 1 -5 -2 20.18 2.65 1 5 -2 15.90 3.04 -5 2 1 23.14 3.36 5 -2 -1 17.70 3.49 2 -1 -5 19.26 2.65 1 -5 4 -0.91 2.97 -5 4 -1 4.22 3.59 -1 5 -4 1.48 3.11 4 1 -5 2.48 1.14 5 -4 1 3.35 2.87 5 -4 -1 4.31 3.13 1 5 -4 -1.95 2.77 1 -5 -4 -0.63 2.04 -1 -5 -4 2.89 2.16 -4 1 5 0.66 2.15 -1 -5 4 3.40 2.36 -5 4 1 1.06 3.12 4 -1 -5 -1.56 1.54 2 -5 -1 47.94 3.91 -2 5 -1 41.98 4.27 -2 5 1 46.07 3.69 2 -5 1 48.19 4.40 5 -1 -2 43.89 3.75 -5 -1 2 38.75 3.25 -2 -5 1 40.08 3.33 1 -2 -5 33.55 3.63 2 5 -1 38.34 3.21 -2 -5 -3 629.54 30.26 2 -5 -3 554.55 29.59 5 -3 2 541.39 30.32 2 -5 3 636.12 30.27 -3 2 5 555.84 29.66 5 -3 -2 574.26 29.87 -2 5 -3 555.60 30.18 -2 5 3 576.68 29.74 -5 3 2 579.14 30.29 -5 3 -2 588.12 30.55 -5 0 3 2395.24 113.34 3 -5 0 2228.66 113.23 -3 -5 0 2418.10 112.31 -3 5 0 2245.88 113.16 3 5 0 2264.26 112.57 0 -3 -5 2208.25 112.85 3 -5 -2 -1.22 2.63 2 -3 -5 0.48 1.92 -3 5 -2 2.24 3.71 -3 -5 2 6.18 2.05 -3 -5 -2 6.47 2.52 -5 2 -3 10.46 3.65 -2 3 5 3.35 2.83 3 -5 2 1.88 2.94 -3 5 2 8.70 2.53 5 -2 -3 4.18 2.82 -5 2 3 0.73 2.41 2 3 -5 3.97 2.16 3 5 -2 5.91 1.51 -5 4 3 103.14 6.49 -3 5 -4 84.20 6.79 3 -5 4 84.72 6.91 3 5 -4 92.44 5.80 -4 3 5 92.59 6.15 -3 -5 4 90.35 5.76 -5 4 -3 102.62 7.51 4 3 -5 85.84 5.26 3 -5 -4 95.90 6.20 5 -4 3 79.42 7.00 4 -3 -5 98.79 6.07 1 4 -5 7.37 2.29 4 -5 -1 1.42 3.38 4 -5 1 13.42 3.35 5 -1 -4 15.09 2.79 -1 -4 -5 10.06 3.01 1 -4 -5 4.58 2.16 -1 4 -5 2.14 3.02 -5 1 4 6.00 1.80 -5 -1 4 9.35 1.55 -4 -5 -1 10.55 2.45 -4 5 1 6.83 3.13 -4 -5 1 11.16 2.21 -1 4 5 14.58 3.33 -4 5 -1 17.30 3.72 -5 3 -4 715.57 36.16 -5 3 4 699.72 34.68 3 4 -5 643.29 34.38 -3 4 5 658.75 34.77 4 -5 -3 657.67 35.28 3 -4 -5 695.37 34.77 -4 5 -3 731.32 36.23 4 5 -3 645.16 33.86 -3 4 -5 703.79 35.91 5 -3 -4 667.01 34.89 5 0 -5 71.79 4.77 0 -5 -5 77.39 5.57 -5 -5 0 80.93 5.39 0 -5 5 79.87 6.38 0 5 -5 75.98 5.61 -5 0 5 69.99 4.68 -5 5 0 65.18 6.69 5 -5 0 79.12 6.30 2 5 -5 1.77 2.75 -2 5 5 -1.06 2.85 -2 -5 -5 6.06 3.55 -5 5 2 -0.87 3.58 -2 5 -5 1.73 3.63 -5 5 -2 2.53 4.24 2 -5 -5 4.84 2.48 -2 -5 5 0.63 2.67 -5 2 5 -1.42 2.05 5 -5 2 5.03 3.68 -5 -5 2 5.19 1.58 5 -2 -5 -0.02 2.56 5 -5 -2 -4.50 3.71 -5 4 5 7.37 2.74 5 5 -4 9.70 1.70 4 -5 -5 12.36 2.92 -4 5 -5 3.53 4.19 -4 -5 5 4.65 2.52 5 -5 -4 4.00 3.27 -5 5 -4 4.67 4.05 5 -5 4 16.37 4.60 4 5 -5 8.93 2.02 -5 4 -5 15.06 4.20 -4 5 5 12.39 2.93 5 -4 -5 4.48 2.89 -5 -5 4 5.32 2.24 0 -6 0 4658.04 230.87 0 6 0 4849.65 230.46 -6 0 0 4708.08 231.11 0 6 2 339.76 17.49 0 -6 2 319.56 18.19 0 6 -2 319.78 17.75 -6 2 0 341.26 18.11 6 -2 0 309.77 17.62 6 -4 0 386.40 21.13 -6 4 0 424.00 22.28 0 6 4 387.25 21.79 0 6 -4 385.95 21.52 4 0 -6 389.25 20.12 0 -6 4 390.18 21.23 0 -6 -4 411.17 21.28 6 -1 -1 46.49 4.04 -1 6 1 40.74 3.80 1 6 -1 41.67 3.63 -6 1 -1 35.41 4.42 1 6 1 38.64 3.53 1 -6 -1 35.13 4.13 1 -6 1 44.11 4.99 -1 -6 -1 35.86 3.73 -1 6 -1 39.94 4.33 -1 6 3 2464.99 127.99 1 6 -3 2535.46 128.25 1 6 3 2609.79 128.90 -6 3 1 2553.26 128.95 -1 -6 3 2573.65 128.64 1 -6 3 2435.91 128.71 6 -3 1 2721.45 128.80 -1 -6 -3 2795.22 128.26 -6 3 -1 2701.97 129.15 3 -1 -6 2759.48 127.75 -6 -5 1 6.04 2.62 6 -5 1 7.16 3.68 5 -1 -6 2.59 2.00 -1 -6 5 5.70 3.33 1 -6 -5 2.37 2.59 -1 6 -5 2.96 3.95 -1 6 5 3.29 3.69 -6 5 1 3.61 3.97 1 6 -5 -2.86 3.34 -1 -6 -5 6.31 2.70 1 -6 5 -1.46 3.52 6 -5 -1 0.01 3.91 -6 5 -1 11.93 5.00 5 1 -6 1.46 1.42 -5 1 6 -1.54 2.92 -6 0 2 284.31 15.59 2 -6 0 313.25 16.75 2 6 0 277.25 15.44 -2 6 0 299.75 16.53 -2 -6 0 273.38 15.45 2 -2 -6 1043.36 50.54 -2 6 -2 918.64 51.25 -2 -6 -2 1077.52 50.53 -2 6 2 1021.98 50.88 6 -2 -2 922.49 50.65 2 6 2 1016.80 51.01 -2 -6 2 943.43 50.45 2 -6 -2 1035.36 51.12 2 -6 2 1018.36 51.31 -6 2 -2 1060.84 51.67 2 -6 -4 0.42 2.56 6 -4 -2 2.83 3.79 -6 4 2 6.71 3.41 -2 6 4 2.07 2.66 -6 4 -2 3.91 3.65 -2 6 -4 3.23 3.99 4 -2 -6 2.51 2.10 6 -4 2 6.09 3.62 -4 2 6 8.00 3.06 2 -6 4 6.10 3.59 -2 -6 4 7.99 2.97 -2 -6 -4 1.77 2.44 2 6 -4 0.71 2.90 3 -6 -1 429.34 24.44 3 6 1 452.67 24.40 6 -1 -3 466.66 24.01 -3 6 -1 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32.87 0 -12 6 609.25 31.42 0 12 -6 539.11 30.72 8 0 -12 143.54 7.90 -12 8 0 117.75 13.87 12 -8 0 118.83 10.96 0 -12 -8 122.40 9.58 0 12 -10 73.42 11.13 -12 -10 0 54.45 6.18 -12 1 1 12.74 6.41 1 12 1 9.72 4.53 -1 -12 -1 0.81 5.63 1 12 -1 6.00 4.20 1 -12 1 9.94 6.53 -12 1 -1 14.63 6.24 -1 12 1 17.63 4.98 -1 -12 1 8.87 5.73 -12 -1 1 10.86 5.48 1 -12 -1 15.34 5.58 -12 -1 -1 3.16 6.26 -1 12 -1 2.52 4.85 1 12 3 518.84 26.97 -12 3 1 511.92 28.58 -1 12 3 492.65 26.43 1 -12 -3 471.45 26.75 -1 -12 -3 482.66 26.86 -1 -12 3 462.49 26.67 -1 12 -3 529.56 27.64 -12 3 -1 450.70 27.25 1 12 -3 452.92 26.03 1 -12 3 454.85 28.59 1 12 5 -2.25 6.89 5 -1 -12 2.98 3.54 -1 -12 5 -4.23 6.53 1 -12 -5 5.16 5.88 12 -5 -1 4.68 5.86 -12 5 1 3.27 8.11 -12 5 -1 0.98 8.41 1 12 -5 2.11 5.69 1 -12 5 9.47 6.71 -1 12 -5 2.66 6.50 -1 -12 -5 9.18 5.02 5 1 -12 -2.51 4.28 -1 12 5 -2.19 5.77 -1 12 -7 22.46 7.99 1 -12 -7 11.85 5.48 7 1 -12 18.23 3.10 -1 -12 -7 13.48 5.37 12 -7 -1 9.32 6.38 12 -7 1 25.60 7.41 1 12 -7 4.97 6.24 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7.01 -12 -7 5 32.54 2.94 -12 -7 5 34.19 4.02 -5 -12 -7 37.67 6.16 5 12 -7 26.95 5.37 5 -12 -7 19.67 7.97 -12 7 5 33.38 7.71 -12 9 5 88.37 10.40 12 -9 -5 80.96 11.39 9 -5 -12 95.68 9.05 -11 5 12 -2.22 8.19 -12 -11 -5 27.34 8.73 6 -12 0 544.12 31.34 -12 0 6 500.84 27.72 -6 12 0 521.65 30.42 0 6 -12 533.56 29.68 0 -6 -12 537.00 30.26 -6 -12 0 556.58 28.95 -6 -12 -2 37.58 6.30 -6 12 -2 54.16 9.46 -6 12 2 33.82 6.35 2 6 -12 30.95 5.95 -12 2 -6 45.78 9.62 2 -6 -12 31.27 6.72 -2 6 -12 28.79 7.58 12 -2 -6 32.71 6.20 6 12 -2 48.01 7.40 6 -12 -2 35.99 8.09 6 -12 2 38.06 7.92 -6 -12 2 49.63 6.65 -12 2 6 29.99 4.81 6 -12 -4 79.60 10.62 4 6 -12 94.17 7.42 12 -4 -6 97.81 8.56 4 -6 -12 93.56 8.31 -6 -12 4 89.67 9.48 -12 4 6 81.20 8.68 -6 12 4 98.98 9.44 -4 6 -12 102.86 11.79 6 -12 4 101.77 11.99 -6 12 -4 97.49 11.74 -6 -12 -4 88.76 7.75 6 12 -4 99.62 7.60 -12 6 6 858.99 45.22 -6 6 -12 853.00 47.16 -6 12 -6 828.07 46.64 -6 -12 6 882.39 44.88 6 12 -6 902.42 43.50 -6 -12 -6 813.69 45.07 6 -6 -12 875.91 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6.66 -14 7 3 49.99 10.57 14 -7 -3 55.44 8.42 -3 14 -7 91.37 12.36 -3 -14 9 10.86 6.84 -14 -11 -3 -3.86 6.96 -4 -14 0 40.95 8.00 4 -14 0 35.28 9.98 -14 0 -4 26.22 9.89 -14 0 4 47.10 8.06 2 -4 -14 54.39 8.88 -14 2 4 53.09 8.93 4 14 -2 66.04 7.30 -4 -14 2 56.03 8.82 4 14 2 53.17 10.19 -14 -2 4 70.15 7.49 4 -14 2 40.92 9.41 4 -4 -14 2.50 4.81 -4 14 -4 5.47 9.54 -14 4 -4 0.89 9.76 14 -4 -4 -2.38 5.97 4 -14 4 2.07 8.86 -4 -14 4 11.73 7.09 -4 -14 -4 -2.91 5.91 -14 -4 4 0.47 4.49 4 14 -4 -0.89 5.10 -14 4 4 1.24 7.57 14 -6 -4 26.74 7.12 4 14 -6 18.23 4.92 -4 -14 6 21.92 7.26 6 -4 -14 17.83 4.59 -14 6 4 17.29 8.49 8 -4 -14 3.36 4.83 14 -8 -4 14.27 8.00 -14 8 4 2.93 10.59 5 14 1 18.28 7.92 -14 1 -5 26.18 9.45 -14 1 5 14.18 5.87 -5 -14 -1 15.45 6.50 -14 -1 5 24.18 5.51 5 14 -1 28.89 6.24 1 -5 -14 37.83 7.27 -5 -14 1 25.99 7.24 -5 -14 3 53.09 8.99 5 14 -3 56.04 7.29 -14 3 5 71.02 9.61 -5 -14 -3 37.92 7.67 3 -5 -14 53.55 8.25 -14 -3 5 38.90 6.79 -14 3 -5 53.00 10.79 14 -3 -5 59.93 8.26 -5 -14 5 4.44 6.80 5 14 -5 1.15 4.90 14 -5 -5 6.59 6.66 5 -5 -14 11.39 4.84 -14 5 5 4.78 8.44 7 -5 -14 23.25 5.11 -5 -14 7 37.18 6.27 14 -7 -5 17.25 6.71 -14 7 5 15.01 9.12 9 -5 -14 14.27 5.56 -14 0 6 267.86 15.05 0 -6 -14 235.68 16.99 -6 -14 0 259.88 16.04 2 6 -14 141.27 12.24 6 14 -2 121.77 11.55 -14 2 6 143.27 10.60 14 -2 -6 126.59 10.24 -14 -2 6 150.38 9.07 2 -6 -14 135.76 10.31 -6 -14 -2 134.21 10.67 6 14 -4 43.07 6.52 -14 4 6 26.67 6.72 -4 6 -14 17.00 9.64 4 -6 -14 39.76 7.42 -6 -14 -4 36.59 7.95 14 -4 -6 39.50 7.83 -6 -14 4 18.69 7.22 -6 -14 6 28.10 6.71 -14 6 6 26.90 6.84 14 -6 -6 21.13 6.41 6 -6 -14 19.88 5.38 -14 8 6 8.14 8.29 8 -6 -14 -4.35 5.34 14 -8 -6 -3.54 7.80 1 -7 -14 32.27 6.41 -1 7 -14 36.83 8.88 1 7 -14 42.86 9.03 -7 -14 1 34.36 6.54 -14 1 7 34.00 5.27 14 -3 -7 39.50 7.71 -7 -14 3 41.35 8.37 -14 3 7 51.42 6.50 7 14 -3 58.03 9.29 -3 7 -14 55.24 11.94 3 -7 -14 48.06 7.85 -7 -14 -3 46.45 7.66 14 -5 -7 7.54 6.68 -7 -14 5 15.46 6.82 -14 5 7 7.88 6.01 5 -7 -14 9.88 5.74 7 -7 -14 25.43 5.60 -14 7 7 39.14 7.64 14 -7 -7 17.63 8.14 9 -7 -14 18.92 7.34 0 8 -14 36.52 8.34 -8 -14 0 59.02 7.19 2 8 -14 11.95 6.11 -8 -14 2 11.32 6.18 -8 -14 -2 22.36 5.12 -2 8 -14 13.39 9.00 -14 2 8 18.64 4.13 -8 -14 4 8.58 6.20 -14 4 8 14.03 5.09 -8 -14 -4 9.92 6.03 -14 6 8 17.24 6.40 14 -6 -8 5.61 7.46 -14 8 8 8.15 7.28 14 -8 -8 18.92 8.37 -1 9 -14 17.69 8.88 1 9 -14 17.86 7.41 -9 -14 1 17.71 5.33 -9 -14 -1 15.35 5.26 -3 9 -14 11.89 9.55 -9 -14 -3 14.43 5.65 -14 3 9 10.88 4.55 -9 -14 3 12.16 6.15 -14 5 9 2.14 5.57 14 -7 -9 20.47 8.84 -14 7 9 16.76 6.92 -10 -14 0 10.48 5.45 0 10 -14 9.25 8.37 -2 10 -14 3.96 9.92 -10 -14 2 2.05 5.47 -10 -14 -2 5.33 5.79 -14 6 10 15.28 6.02 -1 11 -14 5.28 9.07 -11 -14 -1 -0.41 5.03 -11 -14 -3 23.32 5.76 -12 -14 -2 6.66 5.61 -13 -14 -3 20.63 6.14 0 -15 1 243.24 18.36 0 15 1 251.72 17.36 0 15 -1 304.85 17.59 -15 -1 0 286.65 18.41 0 -15 -1 248.41 18.01 -15 1 0 288.47 18.93 -15 -3 0 83.16 9.81 -15 3 0 68.94 13.02 0 -15 3 91.17 11.73 0 15 -3 75.60 8.34 -15 5 0 117.25 13.86 0 15 -5 104.08 10.79 0 -15 5 86.97 13.00 5 0 -15 108.51 9.48 0 15 -7 249.43 16.71 0 -15 7 225.58 17.83 0 -15 9 21.68 8.69 0 15 -9 2.22 8.40 -1 -15 0 49.97 7.84 -15 0 1 45.63 8.92 1 15 0 53.44 9.30 1 -15 0 48.50 9.97 -15 0 -1 50.75 9.20 -1 15 0 61.96 9.11 -15 -2 -1 66.14 10.93 -1 -15 -2 69.45 10.90 -1 -15 2 72.01 12.02 -15 -2 1 83.02 10.21 -1 15 -2 56.12 8.25 1 15 2 61.99 9.06 1 -15 2 54.02 11.96 -15 2 -1 81.37 11.82 1 15 -2 77.43 8.12 -15 2 1 75.24 12.93 -15 4 -1 102.89 14.12 -15 4 1 78.66 14.86 -1 -15 4 80.86 14.18 -15 -4 1 92.24 9.77 -1 15 -4 84.34 10.89 4 -1 -15 87.64 9.84 1 15 -4 103.83 9.13 1 -15 4 123.48 14.63 6 -1 -15 21.89 4.63 15 -6 -1 9.92 9.33 -1 -15 6 28.52 9.18 -1 15 -6 16.17 8.62 1 -15 6 34.16 8.79 1 15 -6 23.40 7.19 -15 6 1 40.56 11.39 -1 -15 8 37.05 8.71 1 15 -8 13.62 7.90 -1 15 -8 16.01 9.07 1 -15 8 25.16 9.03 1 -15 10 58.43 11.02 -1 -15 10 67.80 11.58 -2 -15 1 4.81 8.30 -15 -1 -2 10.99 9.31 -15 -1 2 3.30 7.71 2 15 1 0.73 6.21 -15 1 -2 -0.53 9.09 -15 1 2 10.36 8.09 2 -15 1 7.55 9.20 2 15 -1 16.03 6.11 -2 -15 -1 5.27 7.85 3 -2 -15 -0.76 7.26 2 15 -3 9.66 5.86 -2 -15 3 2.68 7.99 2 -15 3 -0.59 9.83 -15 -3 2 6.31 5.86 -2 15 -3 6.38 7.60 -15 3 -2 18.35 9.85 -15 3 2 3.31 8.89 -2 -15 5 -6.06 8.53 5 -2 -15 2.81 5.02 -15 -5 2 -0.07 6.22 2 -15 5 9.08 9.27 15 -5 -2 4.46 8.26 2 15 -5 0.10 5.65 -15 5 -2 15.50 10.58 -15 5 2 0.78 11.25 -2 15 -5 3.79 8.31 -2 -15 7 17.74 7.67 -15 7 2 17.30 11.16 2 -15 7 26.97 9.09 2 15 -7 20.70 6.54 15 -7 -2 7.52 8.36 2 15 -9 -8.55 8.29 -2 -15 9 5.92 7.68 -15 0 -3 3.51 9.32 3 15 0 0.79 6.20 -3 -15 0 2.90 7.68 -15 0 3 2.17 7.14 -15 2 3 51.66 9.12 -15 -2 3 61.51 8.53 3 15 -2 82.11 8.68 -3 -15 2 57.74 10.54 -15 2 -3 73.01 12.40 3 15 2 83.29 9.68 2 -3 -15 65.97 11.26 -3 -15 -2 46.17 9.84 -15 -4 3 132.25 9.90 4 -3 -15 128.76 10.18 -15 4 3 133.33 13.77 -15 4 -3 143.90 14.23 -15 6 3 7.78 9.53 15 -6 -3 7.33 6.92 3 15 -6 6.14 5.56 6 -3 -15 3.93 4.82 -3 -15 6 5.94 7.88 -3 -15 8 25.67 7.48 -15 -12 -3 1.07 7.06 -15 1 4 28.04 7.69 4 15 -1 35.56 6.04 -4 -15 1 26.65 7.51 -4 -15 -1 55.00 10.33 -15 -1 4 33.68 7.04 -15 1 -4 53.63 9.59 4 15 1 37.94 7.99 1 -4 -15 37.33 8.64 4 15 3 14.84 9.36 4 15 -3 20.49 5.56 -4 -15 3 14.56 8.06 -15 -3 4 6.37 5.61 -4 -15 -3 15.80 7.11 3 -4 -15 8.94 5.51 -15 3 -4 24.36 10.09 -15 3 4 13.36 7.97 -4 -15 5 7.21 8.95 5 -4 -15 15.10 5.49 15 -5 -4 9.64 7.00 4 15 -5 11.89 5.16 -15 5 4 10.91 8.14 15 -7 -4 16.91 7.78 -4 -15 7 22.99 7.33 7 -4 -15 33.35 6.45 -15 7 4 24.96 10.52 -15 -11 -4 3.61 8.30 -5 -15 0 48.50 9.61 -15 0 5 59.37 7.77 5 15 0 60.83 10.88 -15 0 -5 69.74 12.14 -15 2 5 24.88 6.75 5 15 -2 28.36 6.03 -5 -15 2 29.59 7.37 5 15 2 40.76 9.20 2 -5 -15 38.16 6.96 -5 -15 -2 26.10 6.89 15 -4 -5 29.91 6.98 5 15 -4 33.75 6.86 -15 4 5 22.74 8.20 4 -5 -15 36.75 7.49 -5 -15 4 49.13 9.85 -5 -15 6 37.31 7.57 -15 6 5 54.51 9.53 15 -6 -5 31.36 7.77 6 -5 -15 36.01 7.31 15 -8 -5 2.97 8.85 8 -5 -15 7.40 5.51 -15 1 6 189.16 13.31 6 15 -1 208.29 14.54 -6 -15 -1 170.57 13.49 -6 -15 1 210.99 14.74 -6 -15 3 48.81 9.57 15 -3 -6 51.06 9.14 -6 -15 -3 61.95 8.18 6 15 -3 64.08 8.57 -15 3 6 54.40 8.89 3 -6 -15 66.46 7.86 5 -6 -15 77.75 8.57 -15 5 6 92.63 9.88 15 -5 -6 57.68 9.50 -6 -15 5 65.38 9.23 7 -6 -15 112.64 9.48 15 -7 -6 107.93 12.06 -7 -15 0 21.13 6.70 0 7 -15 18.39 8.62 -7 -15 -2 89.20 9.15 -15 2 7 70.28 7.18 7 15 -2 75.57 10.01 -2 7 -15 61.94 12.00 -7 -15 2 54.94 8.99 -15 4 7 109.80 9.09 -7 -15 4 112.88 10.71 -15 6 7 5.77 6.73 6 -7 -15 3.19 5.65 15 -6 -7 10.10 6.97 15 -8 -7 12.01 7.68 8 -7 -15 18.75 5.99 -1 8 -15 6.15 9.74 -8 -15 1 2.31 6.67 -8 -15 -1 0.32 6.07 1 8 -15 2.21 8.33 -8 -15 3 2.17 6.28 -8 -15 -3 11.54 6.05 -15 5 8 -2.15 5.84 -15 7 8 -0.79 7.10 -9 -15 0 -1.63 5.64 0 9 -15 1.44 8.95 -9 -15 -2 23.70 5.99 -9 -15 2 13.73 6.43 -2 9 -15 18.01 10.43 -15 6 9 -0.58 6.42 -10 -15 1 22.21 5.93 -1 10 -15 10.97 10.06 -10 -15 -1 10.87 5.86 -11 -15 -2 1.26 5.64 -16 0 0 11.38 7.79 0 -16 2 101.10 13.37 -16 -2 0 103.37 12.09 -16 2 0 105.14 13.36 -16 -4 0 10.40 8.27 0 16 -4 -0.27 6.95 -16 4 0 -5.70 11.81 0 -16 4 16.94 10.43 4 0 -16 5.03 7.39 0 -16 6 21.09 8.99 0 16 -6 35.97 7.42 0 16 -8 -2.19 8.78 0 -16 8 8.97 9.88 -16 -1 -1 8.34 9.43 1 16 -1 4.87 6.54 -1 -16 1 20.56 9.75 -16 1 1 5.02 9.22 -16 1 -1 6.11 8.36 -16 -1 1 -1.72 8.01 -16 -3 -1 14.59 9.39 -16 3 -1 17.29 10.52 -1 -16 3 9.55 8.69 -16 3 1 2.65 11.22 1 16 -3 21.61 6.63 -16 -3 1 20.02 7.67 5 -1 -16 3.00 5.09 -1 -16 5 -3.29 9.49 1 16 -5 -6.44 6.87 -16 5 1 -12.12 11.90 -16 -5 1 -2.94 7.38 1 16 -7 13.47 7.79 -1 -16 7 0.04 7.78 1 16 -9 12.89 8.88 -1 -16 9 17.28 9.25 -16 0 2 216.90 16.90 -2 -16 0 241.89 16.99 -16 -2 2 135.37 10.60 -16 2 2 129.17 13.89 -2 -16 2 125.94 13.81 2 16 -2 135.64 11.42 -16 -2 -2 114.72 13.72 -16 2 -2 113.86 12.86 4 -2 -16 20.33 6.64 -2 -16 4 17.97 8.95 -16 4 2 2.09 10.96 -16 -4 2 16.57 6.88 2 16 -4 14.97 6.52 16 -6 -2 15.04 9.58 -16 6 2 26.71 12.41 2 16 -6 13.47 6.33 -2 -16 6 17.45 9.25 -2 -16 8 5.79 8.24 2 16 -8 -6.22 7.32 -16 -1 -3 158.47 15.11 -3 -16 -1 135.45 13.53 -16 1 3 170.71 14.12 -16 -1 3 184.63 12.83 -16 1 -3 152.94 14.78 3 -3 -16 126.66 12.45 -3 -16 3 144.86 13.19 -16 3 3 128.91 15.04 3 16 -3 141.84 11.57 -3 -16 5 103.59 12.47 3 16 -5 68.75 9.05 5 -3 -16 66.72 8.36 -16 5 3 87.02 12.93 -3 -16 7 179.41 14.15 3 16 -7 168.25 12.29 -16 0 -4 23.23 11.64 4 16 0 18.61 6.99 -4 -16 0 33.93 9.23 -16 0 4 35.56 7.54 4 16 -2 15.92 6.06 -16 2 4 14.65 7.74 -4 -16 2 -1.25 8.60 2 -4 -16 10.24 8.22 -16 4 4 196.07 14.38 4 16 -4 196.55 12.82 -4 -16 4 187.87 15.64 -16 6 4 113.24 12.85 6 -4 -16 91.64 9.41 -4 -16 6 90.55 11.10 5 16 -1 -2.56 7.44 -16 1 5 -0.24 6.68 5 16 1 5.11 8.95 -5 -16 -1 20.79 8.84 -5 -16 1 0.17 7.42 -16 3 5 10.56 7.58 -5 -16 3 17.46 8.93 5 16 -3 9.70 6.20 3 -5 -16 8.86 6.19 16 -5 -5 0.34 7.69 -5 -16 5 4.80 8.17 5 -5 -16 0.44 5.49 -16 5 5 0.50 9.33 7 -5 -16 2.20 5.54 16 -7 -5 7.27 8.38 6 16 0 46.24 9.64 -6 -16 0 47.50 10.00 6 16 -2 -2.13 8.20 -6 -16 2 4.83 7.93 -6 -16 4 114.80 11.28 -16 4 6 83.01 10.51 16 -6 -6 2.29 7.69 6 -6 -16 3.77 6.15 -16 6 6 5.41 9.01 -7 -16 -1 4.78 6.88 -7 -16 1 2.46 8.23 -1 7 -16 7.56 9.17 -7 -16 3 14.35 7.52 -16 5 7 3.59 6.76 -16 7 7 7.89 7.66 -8 -16 0 26.61 7.77 -8 -16 2 11.75 6.92 -9 -16 -1 94.36 8.89 -9 -16 1 91.72 9.77 -1 9 -16 63.67 13.66 -10 -16 0 95.54 9.27 -17 -1 0 33.16 9.52 -17 1 0 35.29 11.16 -17 3 0 206.31 18.68 -17 -3 0 194.04 15.38 -17 0 1 65.24 12.24 -17 0 -1 78.84 13.25 -17 2 1 13.07 10.95 -17 -2 1 5.95 7.39 -17 -2 -1 -4.69 9.82 -17 2 -1 -3.65 10.51 4 -1 -17 18.83 7.89 -17 4 1 -0.12 10.87 -17 -4 -1 15.33 10.40 -17 -1 2 -6.20 8.63 -17 1 -2 -3.57 11.29 -17 -1 -2 -4.21 11.13 -17 1 2 5.50 10.20 3 -2 -17 -1.71 8.37 -17 -3 -2 2.45 10.99 -17 3 2 -0.87 11.41 -2 -17 5 1.37 9.98 2 17 -5 -0.84 6.73 -17 5 2 -4.40 12.41 -2 -17 7 1.33 9.48 2 17 -7 -1.77 7.21 -2 -17 9 21.00 9.75 -17 0 3 55.22 11.00 -17 0 -3 35.89 11.83 2 -3 -17 6.60 9.46 -17 2 3 -1.53 9.90 -17 -2 -3 5.82 10.94 -17 4 3 9.80 11.23 4 -3 -17 -5.60 6.33 -3 -17 4 7.84 10.01 3 17 -4 4.73 6.92 -3 -17 6 25.39 8.97 3 17 -6 12.04 6.98 -4 -17 1 8.66 8.35 -17 3 4 0.47 8.90 4 17 -3 9.39 6.32 3 -4 -17 -0.66 6.79 -4 -17 3 2.68 9.46 5 -4 -17 3.37 5.82 -4 -17 5 1.17 9.50 -17 5 4 -8.58 9.60 5 17 -2 7.43 6.54 -5 -17 2 7.57 9.03 -17 4 5 3.23 9.35 -5 -17 4 13.88 9.66 6 -5 -17 19.91 6.12 -17 6 5 17.63 10.76 6 17 -1 16.49 9.38 -6 -17 1 29.13 8.19 -6 -17 3 145.56 13.81 -7 -17 0 62.69 11.00 -7 -17 2 17.68 8.14 -9 -17 0 31.53 8.00 -18 2 0 13.97 11.32 -18 -2 0 4.35 8.80 -18 -1 -1 0.43 10.30 -18 1 1 -5.59 11.53 -18 1 -1 9.68 11.13 -18 3 1 76.53 15.47 -18 -3 -1 51.29 10.39 3 -1 -18 56.73 12.28 -18 0 -2 -0.60 11.09 -18 2 2 4.45 10.16 -18 -2 -2 18.80 11.01 -18 -4 -2 13.86 12.34 -18 4 2 9.59 12.02 -18 3 3 68.82 13.68 -18 -3 -3 69.03 12.97 -4 -18 6 21.03 9.53 -19 1 0 1.29 12.29 -19 0 -1 -5.39 11.53 -19 2 1 4.60 13.50 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 63607 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1/2, -x+1/2, -y+1/2' '-z+1/2, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x+1/2' '-y+1/2, -z+1/2, x+1/2' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' '-z+1/2, -x+1/2, -y+1/2' '-z+1/2, x+1/2, y+1/2' 'z+1/2, x+1/2, -y+1/2' 'z+1/2, -x+1/2, y+1/2' '-y+1/2, -z+1/2, -x+1/2' 'y+1/2, -z+1/2, x+1/2' '-y+1/2, z+1/2, x+1/2' 'y+1/2, z+1/2, -x+1/2' 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 Co1 Co 0.2500 0.2500 0.2500 0.0083(2) Uani 1 6 d S T P . . Sb2 Sb 0.5000 0.34349(4) 0.16459(4) 0.01223(12) Uani 0.51(3) 2 d S T P . . Ge2 Ge 0.5000 0.34349(4) 0.16459(4) 0.01223(12) Uani 0.247(17) 2 d S T P . . Te2 Te 0.5000 0.34349(4) 0.16459(4) 0.01223(12) Uani 0.247(17) 2 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 Co1 0.0083(2) 0.0083(2) 0.0083(2) 0.00071(16) 0.00071(16) 0.00071(16) Sb2 0.00715(14) 0.01361(16) 0.01591(16) -0.00065(10) 0.000 0.000 Ge2 0.00715(14) 0.01361(16) 0.01591(16) -0.00065(10) 0.000 0.000 Te2 0.00715(14) 0.01361(16) 0.01591(16) -0.00065(10) 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 Co Co 0.1905 0.1817 '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' Ge Ge 0.2870 0.3609 '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 Co1 Ge2 0.00(2) 37 37 Te2 Co1 Sb2 0.0 37 37 Ge2 Co1 Sb2 0.0 37 37 Te2 Co1 Te2 94.356(11) 37 45 Ge2 Co1 Te2 94.356(11) 37 45 Sb2 Co1 Te2 94.356(11) 37 45 Te2 Co1 Te2 85.644(11) 37 9 Ge2 Co1 Te2 85.644(11) 37 9 Sb2 Co1 Te2 85.644(11) 37 9 Te2 Co1 Te2 180.0 45 9 Te2 Co1 Sb2 85.6 37 5 Ge2 Co1 Sb2 85.6 37 5 Sb2 Co1 Sb2 85.644(11) 37 5 Te2 Co1 Sb2 85.6 45 5 Te2 Co1 Sb2 94.4 9 5 Te2 Co1 Sb2 94.4 37 41 Ge2 Co1 Sb2 94.4 37 41 Sb2 Co1 Sb2 94.356(11) 37 41 Te2 Co1 Sb2 94.4 45 41 Te2 Co1 Sb2 85.6 9 41 Sb2 Co1 Sb2 180.0 5 41 Te2 Co1 Sb2 85.6 37 9 Ge2 Co1 Sb2 85.6 37 9 Sb2 Co1 Sb2 85.644(11) 37 9 Te2 Co1 Sb2 180.0 45 9 Te2 Co1 Sb2 0.0 9 9 Sb2 Co1 Sb2 94.356(11) 5 9 Sb2 Co1 Sb2 85.644(11) 41 9 Te2 Co1 Sb2 94.4 37 45 Ge2 Co1 Sb2 94.4 37 45 Sb2 Co1 Sb2 94.356(11) 37 45 Te2 Co1 Sb2 0.0 45 45 Te2 Co1 Sb2 180.0 9 45 Sb2 Co1 Sb2 85.644(11) 5 45 Sb2 Co1 Sb2 94.356(11) 41 45 Sb2 Co1 Sb2 180.0 9 45 Te2 Co1 Te2 94.356(11) 37 41 Ge2 Co1 Te2 94.356(11) 37 41 Sb2 Co1 Te2 94.356(11) 37 41 Te2 Co1 Te2 94.356(11) 45 41 Te2 Co1 Te2 85.644(11) 9 41 Sb2 Co1 Te2 180.0 5 41 Sb2 Co1 Te2 0.00(2) 41 41 Sb2 Co1 Te2 85.644(11) 9 41 Sb2 Co1 Te2 94.356(11) 45 41 Te2 Co1 Ge2 85.644(11) 37 5 Ge2 Co1 Ge2 85.644(11) 37 5 Sb2 Co1 Ge2 85.644(11) 37 5 Te2 Co1 Ge2 85.644(11) 45 5 Te2 Co1 Ge2 94.356(11) 9 5 Sb2 Co1 Ge2 0.00(2) 5 5 Sb2 Co1 Ge2 180.0 41 5 Sb2 Co1 Ge2 94.356(11) 9 5 Sb2 Co1 Ge2 85.644(11) 45 5 Te2 Co1 Ge2 180.0 41 5 Te2 Co1 Ge2 94.356(11) 37 41 Ge2 Co1 Ge2 94.356(11) 37 41 Sb2 Co1 Ge2 94.356(11) 37 41 Te2 Co1 Ge2 94.356(11) 45 41 Te2 Co1 Ge2 85.644(11) 9 41 Sb2 Co1 Ge2 180.0 5 41 Sb2 Co1 Ge2 0.00(2) 41 41 Sb2 Co1 Ge2 85.644(11) 9 41 Sb2 Co1 Ge2 94.356(11) 45 41 Te2 Co1 Ge2 0.00(2) 41 41 Ge2 Co1 Ge2 180.0 5 41 Co1 Sb2 Co1 126.273(15) . 16 Co1 Sb2 Te2 109.488(7) . 2_665 Co1 Sb2 Te2 109.488(7) 16 2_665 Co1 Sb2 Sb2 109.488(7) . 2_665 Co1 Sb2 Sb2 109.488(7) 16 2_665 Te2 Sb2 Sb2 0.0 2_665 2_665 Co1 Sb2 Ge2 109.488(7) . 2_665 Co1 Sb2 Ge2 109.488(7) 16 2_665 Te2 Sb2 Ge2 0.000(15) 2_665 2_665 Sb2 Sb2 Ge2 0.000(15) 2_665 2_665 Co1 Sb2 Te2 107.745(8) . 26 Co1 Sb2 Te2 107.745(8) 16 26 Te2 Sb2 Te2 90.0 2_665 26 Sb2 Sb2 Te2 90.0 2_665 26 Ge2 Sb2 Te2 90.0 2_665 26 Co1 Sb2 Ge2 107.745(8) . 26 Co1 Sb2 Ge2 107.745(8) 16 26 Te2 Sb2 Ge2 90.0 2_665 26 Sb2 Sb2 Ge2 90.0 2_665 26 Ge2 Sb2 Ge2 90.0 2_665 26 Te2 Sb2 Ge2 0.0 26 26 Co1 Sb2 Sb2 107.745(8) . 26 Co1 Sb2 Sb2 107.745(8) 16 26 Te2 Sb2 Sb2 90.0 2_665 26 Sb2 Sb2 Sb2 90.0 2_665 26 Ge2 Sb2 Sb2 90.0 2_665 26 Te2 Sb2 Sb2 0.0 26 26 Ge2 Sb2 Sb2 0.0 26 26 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 Te2 2.49881(18) 37 Co1 Ge2 2.49881(18) 37 Co1 Sb2 2.49881(18) 37 Co1 Te2 2.49881(18) 45 Co1 Te2 2.49881(18) 9 Co1 Sb2 2.49881(18) 5 Co1 Sb2 2.49881(18) 41 Co1 Sb2 2.49881(18) 9 Co1 Sb2 2.49881(18) 45 Co1 Te2 2.49881(18) 41 Co1 Ge2 2.49881(18) 5 Co1 Ge2 2.49881(18) 41 Sb2 Co1 2.49881(18) 16 Sb2 Te2 2.7911(7) 2_665 Sb2 Sb2 2.7911(7) 2_665 Sb2 Ge2 2.7911(7) 2_665 Sb2 Te2 2.9352(7) 26 Sb2 Ge2 2.9352(7) 26 Sb2 Sb2 2.9352(7) 26