#------------------------------------------------------------------------------ #$Date: 2019-10-07 09:47:08 +0300 (Mon, 07 Oct 2019) $ #$Revision: 219115 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234397.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_7234397 loop_ _publ_author_name 'Weiwei Xie' 'Huixia Luo' 'Brendan F. Phelan' 'Robert J. Cava' _publ_section_title ; Zr5Sb3-xRux, a new superconductor in the W5Si3 structure type ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 8235 _journal_page_last 8240 _journal_paper_doi 10.1039/C5TC01818H _journal_volume 3 _journal_year 2015 _chemical_formula_sum 'Ru0.64 Sb2.36 Zr5' _chemical_formula_weight 808.06 _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' _atom_sites_solution_hydrogens . _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.083(3) _cell_length_b 11.083(3) _cell_length_c 5.5752(17) _cell_measurement_reflns_used 3221 _cell_measurement_temperature 301(2) _cell_measurement_theta_max 29.50 _cell_measurement_theta_min 2.60 _cell_volume 684.8(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 301(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_unetI/netI 0.0108 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 5685 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.576 _diffrn_reflns_theta_min 3.677 _exptl_absorpt_coefficient_mu 17.696 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.6270 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour Metallic _exptl_crystal_density_diffrn 7.838 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'Not measured' _exptl_crystal_description Irregular _exptl_crystal_F_000 1394 _exptl_crystal_size_max 0.020 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.005 _refine_diff_density_max 0.710 _refine_diff_density_min -0.749 _refine_diff_density_rms 0.129 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.175 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 16 _refine_ls_number_reflns 284 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.175 _refine_ls_R_factor_all 0.0121 _refine_ls_R_factor_gt 0.0100 _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^)+(0.0046P)^2^+2.6691P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0195 _refine_ls_wR_factor_ref 0.0198 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 263 _reflns_number_total 284 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-8235.cif _cod_data_source_block mo_Wei456a_0m _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. data item '_exptl_crystal_density_meas' value 'None' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_cell_volume 684.8(4) _cod_database_code 7234397 _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. ; _shelxl_version_number 2013-4 _shelx_res_file ; TITL mo_Wei456a_0m in I4/mcm CELL 0.71073 11.08280 11.08280 5.57520 90.0000 90.0000 90.0000 ZERR 4.00 0.00320 0.00320 0.00170 0.0000 0.0000 0.0000 LATT 2 SYMM -X, -Y, Z SYMM -Y, X, Z SYMM Y, -X, Z SYMM -X, Y, 0.5-Z SYMM X, -Y, 0.5-Z SYMM Y, X, 0.5-Z SYMM -Y, -X, 0.5-Z SFAC ZR RU SB UNIT 20 2.57 9.43 TEMP 27.990 L.S. 10 ACTA EADP RU2 SB2 EXYZ RU2 SB2 WGHT 0.004600 2.669100 FVAR 0.04227 0.35777 MOLE 1 SB1 3 0.336832 0.163168 0.500000 10.25000 0.00633 0.00633 = 0.01115 0.00000 0.00000 0.00041 RU2 2 0.000000 0.000000 0.250000 -20.12500 0.01116 0.01116 = 0.00951 0.00000 0.00000 0.00000 SB2 3 0.000000 0.000000 0.250000 20.12500 0.01116 0.01116 = 0.00951 0.00000 0.00000 0.00000 ZR3 1 0.076041 0.214138 0.500000 10.50000 0.00655 0.00952 = 0.00928 0.00000 0.00000 0.00062 ZR4 1 0.500000 0.000000 0.250000 10.12500 0.00916 0.00916 = 0.00529 0.00000 0.00000 0.00000 HKLF 4 REM mo_Wei456a_0m in I4/mcm REM R1 = 0.0100 for 263 Fo > 4sig(Fo) and 0.0121 for all 284 data REM 16 parameters refined using 0 restraints END WGHT 0.0046 2.6742 REM Highest difference peak 0.710, deepest hole -0.749, 1-sigma level 0.129 Q1 1 0.4209 0.0791 0.0000 10.25000 0.05 0.71 Q2 1 0.4421 0.0030 0.0000 10.50000 0.05 0.47 Q3 1 0.1738 0.1677 0.5000 10.50000 0.05 0.46 Q4 1 0.0456 0.3165 0.5000 10.50000 0.05 0.39 Q5 1 0.1335 0.2005 0.5000 10.50000 0.05 0.36 Q6 1 0.2590 0.1404 0.2848 11.00000 0.05 0.34 Q7 1 0.0000 0.1170 0.2500 10.50000 0.05 0.33 Q8 1 0.0173 0.3347 0.5000 10.50000 0.05 0.33 Q9 1 0.1768 0.3232 0.5000 10.25000 0.05 0.33 Q10 1 0.0582 0.0719 0.5000 10.50000 0.05 0.32 Q11 1 0.0455 0.1799 0.5000 10.50000 0.05 0.32 Q12 1 0.2786 0.2214 0.5000 10.25000 0.05 0.29 Q13 1 0.1924 0.1924 0.2500 10.50000 0.05 0.29 Q14 1 0.0000 0.3126 0.2500 10.50000 0.05 0.29 Q15 1 0.4615 0.0385 0.3270 10.50000 0.05 0.29 Q16 1 0.0839 0.1161 0.3080 11.00000 0.05 0.29 Q17 1 0.4070 0.0930 0.2488 10.50000 0.05 0.28 Q18 1 0.2468 0.0920 0.5000 10.50000 0.05 0.28 Q19 1 -0.0177 0.2501 0.5000 10.50000 0.05 0.27 Q20 1 0.1229 0.2338 0.2785 11.00000 0.05 0.27 ; _shelx_res_checksum 42512 _shelx_hkl_file ; 0 -2 0 3.59 0.16 -2 0 0 3.46 0.20 0 -2 0 3.69 0.16 0 -2 0 3.73 0.16 -2 0 0 3.30 0.17 0 2 0 3.68 0.17 0 2 0 3.42 0.15 2 0 0 3.64 0.18 2 0 0 3.46 0.17 2 0 0 3.72 0.20 -2 0 0 3.62 0.19 -2 -2 0 17.12 0.56 -2 2 0 16.19 0.56 -2 2 0 17.06 0.55 2 2 0 16.66 0.55 2 -2 0 17.28 0.56 -2 2 0 16.41 0.49 2 -2 0 16.33 0.55 3 1 0 12.00 0.46 3 1 0 11.53 0.38 -3 -1 0 12.25 0.42 -3 -1 0 11.87 0.46 3 1 0 11.54 0.41 1 -3 0 12.31 0.43 -1 3 0 12.55 0.46 -1 3 0 12.27 0.42 -3 -1 0 12.23 0.41 1 -3 0 12.11 0.43 -3 1 0 11.69 0.44 3 -1 0 11.75 0.44 -1 -3 0 12.65 0.40 1 3 0 11.90 0.42 -3 1 0 11.32 0.45 -1 -3 0 11.79 0.41 3 -1 0 11.60 0.44 -3 1 0 11.54 0.44 -3 3 0 196.65 5.01 3 -3 0 190.40 5.01 3 -3 0 197.33 5.01 -3 3 0 187.49 5.03 3 3 0 190.19 4.99 -3 -3 0 196.29 5.00 -4 -2 0 404.33 10.37 -2 4 0 419.47 10.34 -4 -2 0 409.06 10.32 -2 4 0 406.74 10.38 2 -4 0 407.05 10.35 2 -4 0 413.26 10.35 4 2 0 406.11 10.37 4 0 0 31.69 0.98 0 4 0 33.42 0.94 -4 0 0 32.21 0.97 0 -4 0 32.42 0.92 0 -4 0 32.23 0.94 0 4 0 31.82 0.95 -4 0 0 31.53 0.97 -4 0 0 31.41 0.97 4 0 0 31.87 0.94 4 0 0 32.42 0.96 0 4 0 32.01 0.92 4 -2 0 405.70 10.23 -4 2 0 404.96 10.25 -4 2 0 391.88 10.23 -2 -4 0 403.12 10.18 4 -2 0 405.82 10.23 -4 2 0 401.72 10.14 -2 -4 0 404.91 10.16 2 4 0 410.75 10.20 -4 -4 0 98.31 2.72 4 4 0 95.95 2.77 -4 -4 0 98.57 2.70 -4 4 0 95.54 2.70 -4 4 0 100.52 2.76 4 -4 0 99.42 2.71 3 -5 0 116.07 3.12 -5 -3 0 115.05 3.15 -5 -3 0 113.15 3.07 5 3 0 116.96 3.14 3 -5 0 113.05 3.12 -3 5 0 115.80 3.17 -3 5 0 114.93 3.10 1 -5 0 15.76 0.59 -5 -1 0 16.02 0.60 1 -5 0 16.92 0.60 -5 -1 0 16.14 0.61 -1 5 0 16.50 0.64 5 1 0 16.05 0.56 5 1 0 16.89 0.69 -5 -1 0 16.42 0.66 5 1 0 16.09 0.59 -1 5 0 16.26 0.58 -1 -5 0 15.66 0.56 -1 -5 0 16.26 0.57 5 -1 0 16.09 0.62 -5 1 0 15.86 0.63 -1 -5 0 16.53 0.52 5 -1 0 16.05 0.62 1 5 0 15.97 0.60 -5 1 0 16.77 0.66 1 5 0 16.35 0.57 -5 1 0 16.56 0.64 1 5 0 16.17 0.57 -3 -5 0 113.14 2.97 -5 3 0 101.95 2.93 5 -3 0 113.02 3.06 -3 -5 0 114.88 3.02 -5 3 0 112.70 3.07 -5 3 0 113.17 3.09 5 -3 0 113.64 3.06 -5 5 0 109.24 3.17 -5 -5 0 111.69 3.11 5 -5 0 109.91 3.12 5 5 0 114.58 3.12 5 -5 0 114.54 3.13 -5 -5 0 109.49 3.01 -5 5 0 112.89 3.12 6 4 0 3.05 0.40 -6 -4 0 4.13 0.46 -4 6 0 3.26 0.41 -6 -4 0 2.74 0.30 4 -6 0 2.85 0.33 -4 6 0 3.21 0.38 4 -6 0 2.99 0.35 6 2 0 93.14 2.57 -2 6 0 92.96 2.57 -6 -2 0 89.22 2.56 6 2 0 90.58 2.49 2 -6 0 88.85 2.52 2 -6 0 90.82 2.52 -6 -2 0 87.50 2.44 -6 -2 0 90.85 2.50 6 2 0 92.36 2.40 -2 6 0 91.94 2.50 0 -6 0 125.12 3.28 6 0 0 127.81 3.37 -6 0 0 124.72 3.39 0 -6 0 127.98 3.29 -6 0 0 123.87 3.38 0 6 0 122.85 3.30 -6 0 0 123.81 3.38 6 0 0 123.41 3.33 0 6 0 126.01 3.35 0 6 0 129.72 3.33 0 -6 0 123.72 3.33 6 -2 0 89.96 2.53 -6 2 0 90.10 2.57 6 -2 0 89.13 2.52 -6 2 0 88.83 2.54 -2 -6 0 91.29 2.45 -6 2 0 90.38 2.48 4 6 0 3.62 0.45 -4 -6 0 3.10 0.30 -4 -6 0 3.62 0.42 -6 4 0 2.89 0.36 6 -4 0 3.79 0.44 6 -4 0 3.51 0.41 -6 4 0 3.13 0.40 6 -6 0 402.81 10.17 6 -6 0 391.23 10.17 -6 6 0 388.97 10.15 -6 -6 0 387.75 10.14 -6 6 0 385.63 10.23 -6 -6 0 391.65 10.03 6 6 0 398.26 10.15 -7 -5 0 6.95 0.68 -7 -5 0 7.52 0.50 5 -7 0 6.84 0.57 7 5 0 8.10 0.73 5 -7 0 8.13 0.65 -5 7 0 6.37 0.69 -5 7 0 7.29 0.59 3 -7 0 121.05 3.31 -7 -3 0 116.53 3.35 -3 7 0 120.81 3.37 -7 -3 0 120.06 3.27 7 3 0 118.58 3.34 -3 7 0 120.76 3.27 3 -7 0 118.15 3.29 -1 7 0 119.36 3.14 -7 -1 0 111.97 3.14 7 1 0 115.88 3.16 7 1 0 113.91 3.19 7 1 0 113.86 3.08 1 -7 0 115.53 3.21 -7 -1 0 114.15 3.21 -7 -1 0 117.02 3.18 -1 7 0 118.15 3.20 1 -7 0 116.47 3.15 -7 1 0 112.95 3.17 1 7 0 118.04 3.11 -1 -7 0 116.79 3.02 1 7 0 113.36 3.13 -1 -7 0 117.10 3.12 -7 1 0 115.62 3.22 7 -1 0 116.56 3.19 7 -1 0 115.88 3.16 -1 -7 0 114.87 3.09 -7 1 0 113.79 3.20 1 7 0 115.78 3.11 -3 -7 0 117.61 3.20 3 7 0 117.20 3.23 7 -3 0 114.69 3.27 7 -3 0 115.94 3.26 -3 -7 0 118.34 3.17 -7 3 0 119.22 3.34 -7 3 0 115.60 3.30 -7 3 0 118.44 3.20 7 -5 0 7.51 0.59 -5 -7 0 6.80 0.62 -7 5 0 7.54 0.69 -5 -7 0 6.94 0.47 5 7 0 8.08 0.65 -7 5 0 7.22 0.55 -7 5 0 7.81 0.65 7 -5 0 7.02 0.64 -7 7 0 72.10 2.34 -7 -7 0 71.39 2.20 7 7 0 76.56 2.37 -7 7 0 74.00 2.47 7 -7 0 72.50 2.36 -7 -7 0 76.65 2.40 7 -7 0 74.86 2.35 -6 8 0 29.64 1.40 -8 -6 0 30.97 1.15 8 6 0 30.68 1.36 6 -8 0 30.12 1.28 6 -8 0 31.12 1.28 -6 8 0 29.06 1.25 -8 -6 0 29.91 1.36 4 -8 0 39.96 1.41 -4 8 0 38.86 1.36 -4 8 0 41.61 1.51 -8 -4 0 38.28 1.33 -8 -4 0 38.73 1.50 4 -8 0 40.53 1.42 -2 8 0 164.97 4.44 2 -8 0 166.57 4.48 -2 8 0 169.16 4.55 -8 -2 0 162.79 4.53 2 -8 0 166.96 4.44 -8 -2 0 167.18 4.49 8 2 0 169.13 4.46 8 2 0 166.55 4.33 -8 -2 0 165.29 4.42 8 2 0 163.81 4.53 -8 0 0 8.16 0.60 0 8 0 7.96 0.52 0 -8 0 7.79 0.48 8 0 0 7.11 0.50 -8 0 0 7.93 0.57 8 0 0 8.07 0.53 -8 0 0 7.85 0.62 0 8 0 8.29 0.57 0 8 0 8.22 0.48 -8 2 0 161.29 4.49 8 -2 0 161.79 4.42 -8 2 0 161.85 4.39 -2 -8 0 159.29 4.32 8 -2 0 166.09 4.44 2 8 0 166.67 4.39 -2 -8 0 167.57 4.35 -8 2 0 162.38 4.47 4 8 0 39.02 1.39 8 -4 0 38.75 1.43 -4 -8 0 39.76 1.29 -8 4 0 39.00 1.50 -8 4 0 38.19 1.33 -4 -8 0 38.53 1.36 8 -4 0 38.74 1.40 -8 6 0 31.27 1.30 -8 6 0 30.19 1.40 8 -6 0 30.95 1.28 6 8 0 29.89 1.29 8 -6 0 29.34 1.29 -6 -8 0 31.39 1.14 -6 -8 0 30.94 1.14 -6 -8 0 29.18 1.29 -8 8 0 69.86 2.49 8 -8 0 69.56 2.31 -8 -8 0 66.67 2.35 -8 8 0 67.64 2.29 8 8 0 68.99 2.33 -8 -8 0 67.50 2.14 -7 9 0 9.21 1.14 9 7 0 8.76 0.87 -9 -7 0 8.49 0.71 7 -9 0 8.14 0.87 -7 9 0 9.24 0.83 7 -9 0 7.22 0.86 -9 -7 0 8.64 0.95 9 5 0 4.71 0.69 -5 9 0 3.25 0.50 -9 -5 0 2.39 0.44 5 -9 0 2.98 0.52 -5 9 0 3.42 0.63 5 -9 0 3.88 0.51 -9 -3 0 35.04 1.41 -3 9 0 33.26 1.37 9 3 0 32.50 1.40 -9 -3 0 32.21 1.23 3 -9 0 33.79 1.25 -3 9 0 32.68 1.23 3 -9 0 33.74 1.27 -9 -1 0 94.30 2.75 1 -9 0 95.67 2.67 9 1 0 93.28 2.65 1 -9 0 95.40 2.74 -1 9 0 98.53 2.80 -9 -1 0 93.64 2.82 -1 9 0 97.49 2.71 9 1 0 94.37 2.76 1 9 0 93.39 2.70 9 -1 0 96.71 2.80 -9 1 0 96.14 2.81 9 -1 0 95.99 2.75 -9 1 0 94.29 2.84 -1 -9 0 97.59 2.69 -1 -9 0 96.25 2.72 -9 3 0 33.91 1.26 -9 3 0 32.34 1.33 -3 -9 0 31.60 1.18 3 9 0 32.85 1.27 -9 3 0 34.06 1.40 9 -3 0 28.54 1.62 9 -3 0 32.41 1.28 -3 -9 0 33.22 1.16 -5 -9 0 2.96 0.42 5 9 0 2.47 0.54 -9 5 0 2.09 0.62 -9 5 0 2.46 0.44 9 -5 0 2.52 0.49 -9 5 0 2.99 0.55 -9 5 0 2.98 0.50 -5 -9 0 3.47 0.57 9 -7 0 8.74 0.86 -7 -9 0 8.98 0.73 -9 7 0 9.45 1.13 -7 -9 0 9.85 1.01 7 9 0 9.83 1.00 -7 -9 0 9.51 0.69 -9 7 0 6.79 0.90 9 -9 0 84.55 2.81 -9 -9 0 85.49 2.65 -9 -9 0 86.84 2.92 -9 9 0 83.97 3.04 9 9 0 81.91 2.88 8 -10 0 18.22 1.30 -10 -8 0 18.64 1.48 10 8 0 19.76 1.55 -8 10 0 16.43 1.20 -8 10 0 17.91 1.53 8 -10 0 17.31 1.22 -10 -6 0 7.94 0.92 -6 10 0 6.31 0.76 6 -10 0 7.57 0.87 -10 -6 0 6.38 0.70 -6 10 0 6.89 0.87 6 -10 0 7.36 0.86 4 -10 0 66.00 2.14 4 -10 0 63.26 2.19 -10 -4 0 66.93 2.12 -4 10 0 65.83 2.11 -4 10 0 67.87 2.32 10 4 0 64.18 2.27 -10 -4 0 64.50 2.29 10 2 0 109.29 3.19 -10 -2 0 112.28 3.34 2 -10 0 109.05 3.13 -2 10 0 109.50 3.15 10 2 0 108.03 3.02 -2 10 0 113.25 3.29 -10 -2 0 111.72 3.17 -10 -2 0 111.37 3.24 2 -10 0 113.81 3.22 0 -10 0 19.82 0.81 0 -10 0 19.53 0.91 0 10 0 21.10 0.97 -10 0 0 18.87 1.03 10 0 0 18.72 0.90 -10 0 0 20.10 1.10 -10 0 0 18.50 1.00 0 10 0 20.12 0.89 10 0 0 19.82 0.96 -10 2 0 105.53 3.19 -10 2 0 112.79 3.27 10 -2 0 104.54 3.36 -2 -10 0 106.83 3.01 -2 -10 0 110.13 3.06 -10 2 0 110.04 3.15 10 -2 0 98.28 3.25 -4 -10 0 64.73 2.08 10 -4 0 67.24 2.19 10 -4 0 62.06 2.16 -10 4 0 68.45 2.37 4 10 0 62.49 2.13 -4 -10 0 65.89 2.04 -10 4 0 64.07 2.21 -10 6 0 8.82 0.92 -6 -10 0 7.76 0.96 10 -6 0 5.26 0.69 10 -6 0 7.82 0.86 -10 6 0 7.43 0.92 6 10 0 7.47 0.81 -6 -10 0 8.01 0.71 -10 8 0 19.67 1.37 -10 8 0 16.91 1.48 -8 -10 0 17.77 1.37 -8 -10 0 17.25 1.02 8 10 0 18.22 1.39 10 -8 0 18.21 1.22 10 -10 0 51.37 2.17 -10 -10 0 52.55 1.98 -10 -10 0 49.22 1.98 -10 -10 0 49.91 2.52 -10 10 0 52.91 2.57 9 -11 0 24.83 1.59 -11 -9 0 20.81 1.90 -11 -9 0 27.69 1.69 -9 11 0 24.96 2.06 -11 -7 0 0.91 0.85 -11 -7 0 0.08 0.56 -7 11 0 2.12 0.85 11 7 0 -1.09 0.92 -7 11 0 -0.03 0.60 7 -11 0 0.05 0.63 7 -11 0 0.78 0.56 -5 11 0 14.62 1.02 -5 11 0 18.08 1.34 -11 -5 0 17.36 1.35 5 -11 0 17.62 1.12 5 -11 0 17.54 1.12 11 3 0 -0.55 0.53 -11 -3 0 -0.20 0.45 3 -11 0 0.78 0.46 -11 -3 0 0.87 0.67 -3 11 0 0.27 0.40 3 -11 0 0.62 0.44 -3 11 0 1.00 0.56 1 -11 0 7.44 0.70 1 -11 0 7.56 0.66 -11 -1 0 7.37 0.91 -1 11 0 6.94 0.66 -11 -1 0 6.72 0.80 11 1 0 7.38 0.79 11 1 0 8.72 0.69 -1 11 0 6.63 0.80 -11 -1 0 7.89 0.85 11 -1 0 6.93 0.74 -1 -11 0 6.37 0.76 1 11 0 6.91 0.69 11 -1 0 6.84 0.77 -1 -11 0 7.21 0.70 -11 1 0 6.84 0.83 -1 -11 0 7.45 0.54 -11 1 0 7.38 0.81 -11 3 0 1.09 0.57 11 -3 0 0.98 0.53 3 11 0 0.08 0.51 11 -3 0 0.35 0.51 -3 -11 0 0.64 0.39 -11 3 0 -0.10 0.62 -3 -11 0 0.79 0.50 -11 5 0 18.38 1.41 -5 -11 0 16.98 1.14 5 11 0 15.01 1.21 11 -5 0 17.91 1.14 -5 -11 0 16.52 0.93 -7 -11 0 0.43 0.74 -11 7 0 -0.65 0.79 11 -7 0 -0.01 0.70 -11 7 0 0.24 0.75 -7 -11 0 0.87 0.45 7 11 0 1.33 0.92 11 -7 0 -0.22 0.69 -7 -11 0 0.89 0.60 -9 -11 0 20.67 1.36 -9 -11 0 22.69 1.31 11 -9 0 20.37 1.54 -9 -11 0 24.59 1.74 -11 9 0 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1.03 10 -3 5 0.63 0.81 -10 3 5 -0.72 0.90 -10 3 5 0.75 0.81 -3 -10 5 0.23 0.69 -10 5 -5 44.88 2.18 -10 5 5 49.93 2.36 -5 -10 5 49.11 2.11 10 -5 5 49.61 2.21 -5 -10 5 47.65 2.18 -5 -10 5 46.80 2.03 -10 5 5 46.57 2.35 5 10 5 49.95 1.91 -11 -4 -5 12.63 1.48 -4 11 -5 13.25 1.54 -11 -4 5 14.54 1.60 -11 -4 5 14.80 1.52 11 4 5 13.24 1.52 4 -11 5 14.26 1.63 -2 11 -5 67.09 2.63 -11 -2 -5 67.36 2.62 -2 11 5 67.30 2.55 -11 -2 5 67.33 3.71 2 -11 5 65.17 2.69 11 2 5 62.31 2.93 -11 -2 5 67.11 2.51 11 2 5 61.34 2.84 0 -11 -5 -0.77 1.06 -11 0 -5 1.54 0.83 11 0 5 -1.63 0.83 0 -11 5 0.23 1.15 -11 0 5 -1.20 1.72 0 11 5 0.19 0.71 -11 0 5 0.92 0.95 0 -11 5 -0.21 0.89 -11 0 5 0.36 1.04 -11 2 -5 62.70 3.08 2 11 5 65.42 2.34 -11 2 5 55.98 2.68 -2 -11 5 65.00 2.52 -11 2 5 65.72 2.66 -2 -11 5 68.48 3.44 11 -2 5 67.63 2.48 -11 4 -5 17.60 1.76 4 11 5 13.77 1.65 11 -4 5 14.75 1.74 4 11 5 14.97 1.36 -11 4 5 17.23 1.94 0 0 6 104.97 3.09 -1 1 6 -0.43 0.58 -1 -1 6 0.16 0.58 -1 -1 6 0.96 0.64 -1 1 6 0.13 0.43 1 1 6 0.59 0.59 0 -2 -6 100.82 3.01 0 -2 6 98.47 2.75 -2 0 6 95.82 3.15 -2 0 6 99.61 2.99 0 -2 6 102.19 2.74 0 2 6 101.06 3.03 -2 0 6 102.39 3.01 0 -2 6 96.56 3.20 0 2 6 99.25 2.99 -2 -2 -6 78.08 2.45 -2 2 6 78.17 2.47 -2 2 6 76.17 2.49 -2 -2 6 77.84 2.21 -2 -2 6 75.82 2.23 2 2 6 72.96 2.47 -2 -2 6 76.97 2.66 -3 -1 6 -0.20 0.45 -1 3 6 0.65 0.64 -3 -1 6 0.85 0.42 1 -3 6 -0.01 0.65 1 -3 6 0.04 0.39 -1 3 6 -0.61 0.45 -3 -1 6 0.55 0.68 -3 -1 6 0.17 0.31 3 1 6 -0.60 0.65 -1 -3 -6 0.20 0.59 -1 -3 6 0.10 0.40 -3 1 6 0.33 0.60 1 3 6 0.53 0.65 -1 -3 6 0.51 0.39 1 3 6 0.63 0.50 -3 1 6 0.14 0.49 -3 1 6 -0.28 0.58 -1 -3 6 -0.09 0.66 -3 -3 -6 54.12 1.95 -3 3 6 53.40 1.93 -3 -3 6 52.67 2.14 3 -3 6 52.77 1.74 -3 3 6 53.29 2.02 3 3 6 52.94 2.03 -3 -3 6 53.02 1.88 -3 -3 6 53.91 1.74 -4 -2 -6 -0.12 0.61 2 -4 6 0.02 0.48 -4 -2 6 0.17 0.69 -4 -2 6 1.17 0.52 -4 -2 6 0.94 0.62 -4 -2 6 1.08 0.42 2 -4 6 0.68 0.82 -2 4 6 0.30 0.66 4 2 6 0.05 0.71 -2 4 6 -0.44 0.49 -4 -2 6 0.52 0.55 4 2 6 1.22 0.75 0 -4 -6 58.45 2.05 -4 0 6 55.88 1.96 0 4 6 56.59 2.09 0 -4 6 59.04 2.28 -4 0 6 56.97 2.13 -4 0 6 55.50 2.02 0 4 6 51.42 2.06 4 0 6 54.54 2.27 0 4 6 55.91 1.97 -4 0 6 55.32 1.79 -4 0 6 57.57 1.70 0 -4 6 57.56 1.84 -2 -4 -6 1.40 0.64 -4 2 6 1.18 0.66 -2 -4 6 0.47 0.46 2 4 6 -0.46 0.66 -2 -4 6 0.81 0.80 -2 -4 6 -1.05 0.47 2 4 6 0.70 0.50 -4 2 6 1.46 0.55 2 4 6 -0.28 0.71 -4 -4 -6 24.11 1.36 -4 4 6 21.51 1.27 -4 -4 6 21.43 1.53 -4 4 6 21.22 1.49 -4 -4 6 21.42 1.25 4 -4 6 22.23 1.21 4 -4 6 21.56 1.80 -4 -4 6 22.89 1.22 -4 -4 6 22.05 1.18 4 4 6 24.28 1.51 4 4 6 22.91 1.52 -5 -3 -6 19.58 1.26 5 3 6 20.26 1.55 -5 -3 6 19.23 1.43 -3 5 6 18.01 1.18 3 -5 6 16.89 1.73 3 -5 6 20.85 1.24 -3 5 6 16.89 1.42 -5 -3 6 20.04 1.18 -5 -3 6 17.41 1.29 5 3 6 19.08 1.44 -5 -3 6 18.74 1.14 1 -5 -6 1.12 0.70 -5 -1 6 1.28 0.45 -1 5 6 1.32 0.56 1 -5 6 1.15 0.58 1 -5 6 1.10 0.86 -1 5 6 -0.44 0.73 -5 -1 6 0.97 0.72 -5 -1 6 0.73 0.72 -5 -1 6 0.55 0.51 5 1 6 2.00 0.83 -1 -5 -6 0.26 0.66 -5 1 6 1.28 0.56 -5 1 6 0.82 0.53 1 5 6 1.25 0.55 -5 1 6 2.19 0.72 1 5 6 0.86 0.76 -1 -5 6 -0.61 0.78 -1 -5 6 1.48 0.56 1 5 6 1.05 0.67 5 -1 6 2.24 0.91 -5 1 6 0.49 0.38 -3 -5 -6 22.95 1.34 -5 3 6 17.72 1.46 3 5 6 20.95 1.43 -5 3 6 19.32 1.23 3 5 6 21.63 1.16 -3 -5 6 18.32 1.14 3 5 6 19.39 1.52 -3 -5 6 18.48 1.13 -3 -5 6 19.00 1.54 5 -3 6 19.77 1.10 -5 5 -6 37.96 1.58 -5 -5 -6 39.23 1.86 5 5 6 40.83 1.63 5 5 6 40.44 2.07 -5 -5 6 41.20 1.68 -5 -5 6 43.05 1.69 -5 5 6 40.18 1.75 5 5 6 39.47 2.05 -5 -5 6 39.47 2.02 5 -5 6 38.84 2.52 -5 -5 6 38.43 1.68 -6 -4 -6 93.53 3.09 -6 -4 6 95.51 3.08 -6 -4 6 93.44 2.99 -6 -4 6 97.01 2.98 -4 6 6 99.28 3.11 -6 -4 6 93.36 3.45 6 4 6 92.59 3.36 4 -6 6 97.68 3.09 6 4 6 105.92 4.36 -6 -4 6 91.14 3.25 -6 -4 6 97.56 2.97 -6 -2 -6 18.31 1.28 2 -6 -6 19.26 1.35 6 2 6 18.86 1.51 -6 -2 6 17.60 1.45 6 2 6 16.79 1.65 -6 -2 6 17.90 1.37 -6 -2 6 18.00 1.10 -6 -2 6 18.30 1.18 -2 6 6 21.24 1.58 2 -6 6 18.83 1.30 2 -6 6 21.42 1.82 -6 -2 6 18.30 1.20 -2 6 6 20.33 1.25 0 -6 -6 15.61 1.23 -6 0 6 14.74 1.36 6 0 6 17.39 1.68 0 6 6 15.34 1.39 0 -6 6 16.16 1.17 0 6 6 15.84 1.09 -6 0 6 15.95 1.12 -6 0 6 14.04 1.11 0 -6 6 12.84 1.33 0 6 6 14.56 1.33 -2 -6 -6 18.54 1.34 2 6 6 18.87 1.16 6 -2 6 18.08 1.78 -6 2 6 18.51 1.28 -6 2 6 19.10 1.22 2 6 6 20.42 1.62 -6 2 6 22.30 1.50 -2 -6 6 19.49 1.23 2 6 6 19.20 1.45 -2 -6 6 19.63 1.59 -6 4 -6 90.28 2.79 -4 -6 -6 96.81 3.10 6 -4 6 96.69 2.94 4 6 6 92.67 3.33 -6 4 6 95.69 3.05 -4 -6 6 91.52 3.27 4 6 6 94.77 2.93 -4 -6 6 93.15 2.95 -4 -6 6 98.76 2.96 4 6 6 86.43 3.18 -6 -6 -6 5.39 1.11 6 6 6 5.27 0.75 -6 6 6 7.06 1.07 -6 -6 6 7.59 0.87 6 -6 6 5.07 1.01 -6 -6 6 8.81 0.92 -6 -6 6 6.77 1.17 -6 -6 6 7.35 1.03 6 6 6 3.84 1.23 -6 -6 6 6.04 0.94 -7 -5 -6 5.13 1.04 -5 7 -6 4.62 0.81 -7 -5 6 2.19 1.08 -7 -5 6 5.31 0.88 -5 7 6 5.76 0.99 -7 -5 6 2.76 0.88 7 5 6 1.87 1.20 -7 -5 6 3.56 1.27 5 -7 6 5.59 1.08 -7 -5 6 6.50 1.49 -7 -5 6 4.57 0.82 -7 -3 -6 24.59 1.51 3 -7 6 22.92 1.57 7 3 6 21.89 1.94 -7 -3 6 23.96 1.70 -7 -3 6 21.36 1.70 7 3 6 22.55 1.91 -7 -3 6 25.01 1.43 -7 -3 6 24.21 1.35 -7 -3 6 24.93 1.40 -7 -3 6 20.57 2.13 -3 7 6 21.84 1.49 1 -7 -6 41.10 1.89 -7 -1 6 41.75 1.76 7 1 6 43.40 2.28 -1 7 6 40.00 1.75 -7 -1 6 40.32 2.01 -7 -1 6 39.19 2.02 1 -7 6 39.72 2.31 1 -7 6 44.85 1.84 -7 -1 6 43.41 1.76 -1 -7 -6 39.70 1.83 1 7 6 41.71 1.72 -7 1 6 42.43 1.82 -1 -7 6 39.95 2.22 7 -1 6 39.33 2.54 -1 -7 6 41.94 1.75 -7 1 6 39.27 1.97 -7 1 6 42.43 1.76 1 7 6 44.05 1.97 -7 3 -6 20.35 1.21 -3 -7 -6 24.81 1.60 -3 -7 6 25.68 1.42 7 -3 6 21.90 1.75 3 7 6 23.77 1.73 -7 3 6 23.96 1.57 -3 -7 6 21.92 1.90 3 7 6 21.73 1.30 -7 3 6 23.83 1.44 -7 5 -6 4.22 0.82 -5 -7 -6 5.53 1.15 7 -5 6 4.82 0.99 -5 -7 6 4.29 0.81 5 7 6 4.60 1.12 -5 -7 6 5.11 0.87 -5 -7 6 3.45 1.15 5 7 6 5.75 0.74 -7 5 6 4.74 0.95 -5 -7 6 3.63 0.77 -8 -4 -6 19.08 1.68 -8 -4 6 20.69 1.46 -4 8 6 24.07 2.01 -8 -4 6 20.09 1.78 8 4 6 18.68 2.44 8 4 6 18.63 2.13 -8 -4 6 19.85 1.77 -8 -4 6 20.63 1.85 -8 -4 6 19.24 1.66 4 -8 6 20.24 1.90 2 -8 -6 1.74 1.02 -8 -2 -6 0.48 0.88 -8 -2 6 1.72 0.76 -8 -2 6 2.65 1.35 2 -8 6 0.76 0.87 8 2 6 2.01 1.12 8 2 6 1.58 1.81 -8 -2 6 2.07 0.84 -2 8 6 2.26 0.75 -8 -2 6 2.26 1.00 0 -8 -6 100.59 3.36 0 8 6 100.30 3.19 0 -8 6 102.42 3.26 -8 0 6 106.04 3.25 -8 0 6 99.22 3.23 0 -8 6 100.28 3.73 -2 -8 -6 1.48 1.01 -2 -8 6 3.99 0.80 2 8 6 1.29 0.87 -2 -8 6 1.18 1.19 2 8 6 2.01 0.66 -8 2 6 1.93 0.81 -8 2 6 1.65 0.91 8 -2 6 2.05 0.77 -8 4 -6 22.67 1.42 -4 -8 -6 23.25 2.21 -4 -8 6 21.35 1.49 4 8 6 17.80 1.79 -8 4 6 21.44 1.65 4 8 6 20.06 1.33 8 -4 6 23.38 1.70 -4 -8 6 19.86 2.12 -8 4 6 19.71 1.58 -9 -3 -6 19.30 1.76 9 3 6 18.08 2.04 -9 -3 6 15.92 1.94 -9 -3 6 15.96 1.52 -9 -3 6 13.94 1.91 -9 -3 6 15.75 1.96 -9 -3 6 14.57 1.41 3 -9 6 14.05 1.79 -1 9 6 22.87 1.59 -9 -1 6 20.80 2.03 -9 -1 6 22.89 1.60 -9 -1 6 16.97 1.75 1 -9 6 23.94 1.72 -1 -9 6 23.80 2.23 -9 1 6 21.91 1.72 -9 1 6 23.79 1.86 1 9 6 23.00 1.48 -1 -9 6 22.39 1.64 3 9 6 16.60 1.38 -3 -9 6 12.64 1.70 -9 3 6 13.32 1.43 9 -3 6 15.36 1.50 -3 -9 6 12.56 1.66 0 1 7 0.74 0.64 0 1 7 0.39 0.88 -1 0 7 1.04 0.63 -1 0 7 0.20 0.92 2 1 7 3.75 1.00 -1 2 7 1.91 1.16 -2 -1 7 3.23 0.71 -2 -1 7 -0.05 0.92 -1 2 7 3.23 0.76 1 2 7 3.68 1.00 2 -1 7 3.28 0.92 1 2 7 2.44 0.71 -2 1 7 3.49 0.78 -2 1 7 3.64 1.01 -3 -2 -7 19.05 1.56 -3 -2 7 16.75 1.33 -2 3 7 16.40 1.41 -2 3 7 17.96 2.20 3 2 7 17.93 1.72 -3 -2 7 17.85 1.11 -3 -2 7 18.03 1.55 -3 -2 7 15.01 1.39 0 -3 7 0.15 0.57 -3 0 7 -0.77 0.98 0 3 7 1.46 0.76 -3 0 7 -0.30 0.70 0 3 7 -0.70 1.03 -2 -3 -7 18.39 1.45 2 3 7 17.29 1.38 2 3 7 14.56 1.82 -3 2 7 13.89 1.63 -3 2 7 17.14 1.43 -2 -3 7 17.18 1.19 -2 -3 7 18.82 1.80 -4 -3 -7 1.05 0.91 -4 -3 7 1.83 0.74 3 -4 7 -0.05 0.76 -4 -3 7 0.49 0.78 4 3 7 -0.31 1.27 -3 4 7 -1.17 0.94 -4 -3 7 1.80 1.00 -4 -3 7 0.52 0.85 -4 -1 -7 66.35 2.39 -1 4 7 67.28 2.52 -4 -1 7 67.63 2.43 -4 -1 7 66.93 2.60 1 -4 7 65.56 2.31 -4 -1 7 67.62 2.09 -4 -1 7 65.02 2.20 -1 -4 -7 68.72 2.56 -1 -4 7 68.61 2.34 -4 1 7 66.57 2.50 -4 1 7 67.89 2.66 1 4 7 67.93 2.52 -1 -4 7 67.03 2.28 -3 -4 -7 0.82 0.90 -3 -4 7 1.44 0.78 -3 -4 7 -0.07 0.74 3 4 7 0.65 0.82 -4 3 7 0.98 0.95 -3 -4 7 -0.21 0.75 -5 -4 -7 1.46 1.15 -5 -4 7 0.94 0.90 4 -5 7 1.90 0.87 -5 -4 7 0.17 0.95 -5 -4 7 0.16 0.85 -5 -2 -7 17.09 1.54 -5 -2 7 17.27 1.35 -5 -2 7 19.25 2.06 2 -5 7 16.85 2.00 5 2 7 20.72 2.51 -5 -2 7 14.03 1.46 -5 -2 7 16.69 1.53 0 -5 -7 -0.35 0.97 0 -5 7 0.38 0.84 -5 0 7 -0.27 0.79 0 5 7 1.55 0.93 -2 -5 -7 16.87 1.96 2 5 7 18.02 1.57 -2 -5 7 15.94 1.46 -2 -5 7 19.01 1.41 -5 2 7 22.20 1.81 -4 -5 -7 1.56 1.19 4 5 7 1.61 0.92 -4 -5 7 -0.13 1.03 -4 -5 7 -0.52 0.85 -4 -5 7 -1.37 0.93 1 -6 7 -0.55 0.99 6 1 7 -0.76 1.35 -6 -1 7 -0.31 0.90 -6 -1 7 -0.28 0.70 -1 -6 -7 0.77 1.29 -1 -6 7 -0.29 0.96 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 57134 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z+1/2' 'x, -y, -z+1/2' 'y, x, -z+1/2' '-y, -x, -z+1/2' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+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' 'y+1/2, x+1/2, -z+1' '-y+1/2, -x+1/2, -z+1' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z-1/2' '-x, y, z-1/2' '-y, -x, z-1/2' 'y, x, z-1/2' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+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' '-y+1/2, -x+1/2, z' 'y+1/2, x+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 _atom_site_disorder_assembly _atom_site_disorder_group Sb1 Sb 0.33683(2) 0.16317(2) 0.5000 0.00794(8) Uani 1 4 d S T P . . Ru2 Ru 0.0000 0.0000 0.2500 0.01061(15) Uani 0.642(13) 8 d S T P . . Sb2 Sb 0.0000 0.0000 0.2500 0.01061(15) Uani 0.358(13) 8 d S T P . . Zr3 Zr 0.07604(3) 0.21414(3) 0.5000 0.00845(8) Uani 1 2 d S T P . . Zr4 Zr 0.5000 0.0000 0.2500 0.00787(12) Uani 1 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 Sb1 0.00633(10) 0.00633(10) 0.01115(14) 0.000 0.000 0.00041(10) Ru2 0.01116(18) 0.01116(18) 0.0095(2) 0.000 0.000 0.000 Sb2 0.01116(18) 0.01116(18) 0.0095(2) 0.000 0.000 0.000 Zr3 0.00655(14) 0.00952(15) 0.00928(15) 0.000 0.000 0.00062(10) Zr4 0.00916(17) 0.00916(17) 0.0053(3) 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 Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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 Zr4 Sb1 Zr4 57.18(2) 17_656 . Zr4 Sb1 Zr3 136.757(8) 17_656 31 Zr4 Sb1 Zr3 136.757(8) . 31 Zr4 Sb1 Zr3 136.757(8) 17_656 . Zr4 Sb1 Zr3 136.757(8) . . Zr3 Sb1 Zr3 67.882(13) 31 . Zr4 Sb1 Zr3 74.389(7) 17_656 29 Zr4 Sb1 Zr3 74.389(7) . 29 Zr3 Sb1 Zr3 73.907(12) 31 29 Zr3 Sb1 Zr3 141.788(8) . 29 Zr4 Sb1 Zr3 74.389(7) 17_656 19_556 Zr4 Sb1 Zr3 74.389(7) . 19_556 Zr3 Sb1 Zr3 141.787(8) 31 19_556 Zr3 Sb1 Zr3 73.906(12) . 19_556 Zr3 Sb1 Zr3 144.306(16) 29 19_556 Zr4 Sb1 Zr3 70.407(14) 17_656 25_556 Zr4 Sb1 Zr3 119.078(13) . 25_556 Zr3 Sb1 Zr3 69.280(10) 31 25_556 Zr3 Sb1 Zr3 102.207(9) . 25_556 Zr3 Sb1 Zr3 62.901(11) 29 25_556 Zr3 Sb1 Zr3 120.538(12) 19_556 25_556 Zr4 Sb1 Zr3 119.078(13) 17_656 7 Zr4 Sb1 Zr3 70.407(14) . 7 Zr3 Sb1 Zr3 102.207(9) 31 7 Zr3 Sb1 Zr3 69.280(10) . 7 Zr3 Sb1 Zr3 120.538(12) 29 7 Zr3 Sb1 Zr3 62.901(11) 19_556 7 Zr3 Sb1 Zr3 170.156(15) 25_556 7 Zr4 Sb1 Zr3 70.407(14) 17_656 7_556 Zr4 Sb1 Zr3 119.078(13) . 7_556 Zr3 Sb1 Zr3 102.207(9) 31 7_556 Zr3 Sb1 Zr3 69.280(10) . 7_556 Zr3 Sb1 Zr3 120.538(12) 29 7_556 Zr3 Sb1 Zr3 62.901(11) 19_556 7_556 Zr3 Sb1 Zr3 60.82(2) 25_556 7_556 Zr3 Sb1 Zr3 118.22(2) 7 7_556 Zr4 Sb1 Zr3 119.078(13) 17_656 25 Zr4 Sb1 Zr3 70.407(14) . 25 Zr3 Sb1 Zr3 69.280(10) 31 25 Zr3 Sb1 Zr3 102.207(9) . 25 Zr3 Sb1 Zr3 62.901(11) 29 25 Zr3 Sb1 Zr3 120.538(12) 19_556 25 Zr3 Sb1 Zr3 118.22(2) 25_556 25 Zr3 Sb1 Zr3 60.82(2) 7 25 Zr3 Sb1 Zr3 170.156(15) 7_556 25 Sb2 Ru2 Sb2 180.0 17_556 17 Sb2 Ru2 Ru2 180.0 17_556 17 Sb2 Ru2 Ru2 0.0 17 17 Sb2 Ru2 Ru2 0.0 17_556 17_556 Sb2 Ru2 Ru2 180.0 17 17_556 Ru2 Ru2 Ru2 180.0 17 17_556 Sb2 Ru2 Zr3 61.038(11) 17_556 . Sb2 Ru2 Zr3 118.962(11) 17 . Ru2 Ru2 Zr3 118.962(11) 17 . Ru2 Ru2 Zr3 61.038(11) 17_556 . Sb2 Ru2 Zr3 118.961(11) 17_556 23 Sb2 Ru2 Zr3 61.039(11) 17 23 Ru2 Ru2 Zr3 61.039(11) 17 23 Ru2 Ru2 Zr3 118.961(11) 17_556 23 Zr3 Ru2 Zr3 135.830(12) . 23 Sb2 Ru2 Zr3 61.039(11) 17_556 19_556 Sb2 Ru2 Zr3 118.961(11) 17 19_556 Ru2 Ru2 Zr3 118.961(11) 17 19_556 Ru2 Ru2 Zr3 61.039(11) 17_556 19_556 Zr3 Ru2 Zr3 76.439(9) . 19_556 Zr3 Ru2 Zr3 145.951(12) 23 19_556 Sb2 Ru2 Zr3 118.961(11) 17_556 21 Sb2 Ru2 Zr3 61.039(11) 17 21 Ru2 Ru2 Zr3 61.039(11) 17 21 Ru2 Ru2 Zr3 118.961(11) 17_556 21 Zr3 Ru2 Zr3 145.951(12) . 21 Zr3 Ru2 Zr3 76.440(9) 23 21 Zr3 Ru2 Zr3 75.621(17) 19_556 21 Sb2 Ru2 Zr3 61.039(10) 17_556 17_556 Sb2 Ru2 Zr3 118.961(10) 17 17_556 Ru2 Ru2 Zr3 118.961(10) 17 17_556 Ru2 Ru2 Zr3 61.039(10) 17_556 17_556 Zr3 Ru2 Zr3 122.08(2) . 17_556 Zr3 Ru2 Zr3 75.621(18) 23 17_556 Zr3 Ru2 Zr3 76.440(9) 19_556 17_556 Zr3 Ru2 Zr3 68.923(18) 21 17_556 Sb2 Ru2 Zr3 118.961(10) 17_556 7 Sb2 Ru2 Zr3 61.039(10) 17 7 Ru2 Ru2 Zr3 61.039(10) 17 7 Ru2 Ru2 Zr3 118.961(10) 17_556 7 Zr3 Ru2 Zr3 75.621(18) . 7 Zr3 Ru2 Zr3 122.08(2) 23 7 Zr3 Ru2 Zr3 68.923(18) 19_556 7 Zr3 Ru2 Zr3 76.440(9) 21 7 Zr3 Ru2 Zr3 135.830(12) 17_556 7 Sb2 Ru2 Zr3 118.961(11) 17_556 5 Sb2 Ru2 Zr3 61.039(10) 17 5 Ru2 Ru2 Zr3 61.039(10) 17 5 Ru2 Ru2 Zr3 118.961(11) 17_556 5 Zr3 Ru2 Zr3 68.924(18) . 5 Zr3 Ru2 Zr3 76.440(9) 23 5 Zr3 Ru2 Zr3 135.830(12) 19_556 5 Zr3 Ru2 Zr3 122.08(2) 21 5 Zr3 Ru2 Zr3 145.951(12) 17_556 5 Zr3 Ru2 Zr3 76.440(9) 7 5 Sb2 Ru2 Zr3 61.039(10) 17_556 3 Sb2 Ru2 Zr3 118.961(11) 17 3 Ru2 Ru2 Zr3 118.961(11) 17 3 Ru2 Ru2 Zr3 61.039(10) 17_556 3 Zr3 Ru2 Zr3 76.440(9) . 3 Zr3 Ru2 Zr3 68.923(18) 23 3 Zr3 Ru2 Zr3 122.08(2) 19_556 3 Zr3 Ru2 Zr3 135.830(12) 21 3 Zr3 Ru2 Zr3 76.440(9) 17_556 3 Zr3 Ru2 Zr3 145.951(12) 7 3 Zr3 Ru2 Zr3 75.621(18) 5 3 Ru2 Zr3 Sb2 57.92(2) . 17_556 Ru2 Zr3 Ru2 57.92(2) . 17_556 Sb2 Zr3 Ru2 0.0 17_556 17_556 Ru2 Zr3 Sb1 97.423(8) . . Sb2 Zr3 Sb1 97.423(8) 17_556 . Ru2 Zr3 Sb1 97.423(8) 17_556 . Ru2 Zr3 Sb1 96.648(9) . 3 Sb2 Zr3 Sb1 96.648(9) 17_556 3 Ru2 Zr3 Sb1 96.648(9) 17_556 3 Sb1 Zr3 Sb1 163.905(12) . 3 Ru2 Zr3 Sb1 147.963(8) . 25_556 Sb2 Zr3 Sb1 90.95(2) 17_556 25_556 Ru2 Zr3 Sb1 90.95(2) 17_556 25_556 Sb1 Zr3 Sb1 77.792(9) . 25_556 Sb1 Zr3 Sb1 94.213(10) 3 25_556 Ru2 Zr3 Sb1 90.95(2) . 25 Sb2 Zr3 Sb1 147.963(8) 17_556 25 Ru2 Zr3 Sb1 147.963(8) 17_556 25 Sb1 Zr3 Sb1 77.793(9) . 25 Sb1 Zr3 Sb1 94.213(10) 3 25 Sb1 Zr3 Sb1 118.22(2) 25_556 25 Ru2 Zr3 Zr3 55.539(9) . 5 Sb2 Zr3 Zr3 105.242(17) 17_556 5 Ru2 Zr3 Zr3 105.242(17) 17_556 5 Sb1 Zr3 Zr3 120.518(14) . 5 Sb1 Zr3 Zr3 62.587(12) 3 5 Sb1 Zr3 Zr3 152.641(12) 25_556 5 Sb1 Zr3 Zr3 54.511(18) 25 5 Ru2 Zr3 Zr3 105.242(16) . 5_556 Sb2 Zr3 Zr3 55.539(9) 17_556 5_556 Ru2 Zr3 Zr3 55.539(9) 17_556 5_556 Sb1 Zr3 Zr3 120.518(13) . 5_556 Sb1 Zr3 Zr3 62.587(12) 3 5_556 Sb1 Zr3 Zr3 54.511(18) 25_556 5_556 Sb1 Zr3 Zr3 152.641(13) 25 5_556 Zr3 Zr3 Zr3 117.68(3) 5 5_556 Ru2 Zr3 Zr3 142.189(9) . 31 Sb2 Zr3 Zr3 142.189(8) 17_556 31 Ru2 Zr3 Zr3 142.189(8) 17_556 31 Sb1 Zr3 Zr3 56.059(6) . 31 Sb1 Zr3 Zr3 107.846(8) 3 31 Sb1 Zr3 Zr3 59.590(11) 25_556 31 Sb1 Zr3 Zr3 59.590(12) 25 31 Zr3 Zr3 Zr3 111.460(9) 5 31 Zr3 Zr3 Zr3 111.460(9) 5_556 31 Ru2 Zr3 Zr3 98.736(17) . 7_556 Sb2 Zr3 Zr3 52.190(9) 17_556 7_556 Ru2 Zr3 Zr3 52.190(9) 17_556 7_556 Sb1 Zr3 Zr3 59.416(11) . 7_556 Sb1 Zr3 Zr3 125.717(12) 3 7_556 Sb1 Zr3 Zr3 51.303(17) 25_556 7_556 Sb1 Zr3 Zr3 136.922(16) 25 7_556 Zr3 Zr3 Zr3 154.197(8) 5 7_556 Zr3 Zr3 Zr3 63.16(2) 5_556 7_556 Zr3 Zr3 Zr3 90.0 31 7_556 Zr4 Zr4 Zr4 180.0 17_656 17_655 Zr4 Zr4 Sb1 61.409(11) 17_656 . Zr4 Zr4 Sb1 118.591(11) 17_655 . Zr4 Zr4 Sb1 118.590(11) 17_656 11_544 Zr4 Zr4 Sb1 61.410(10) 17_655 11_544 Sb1 Zr4 Sb1 103.239(9) . 11_544 Zr4 Zr4 Sb1 118.590(11) 17_656 27 Zr4 Zr4 Sb1 61.410(11) 17_655 27 Sb1 Zr4 Sb1 103.239(9) . 27 Sb1 Zr4 Sb1 122.82(2) 11_544 27 Zr4 Zr4 Sb1 61.410(11) 17_656 17_656 Zr4 Zr4 Sb1 118.590(11) 17_655 17_656 Sb1 Zr4 Sb1 122.82(2) . 17_656 Sb1 Zr4 Sb1 103.238(9) 11_544 17_656 Sb1 Zr4 Sb1 103.238(9) 27 17_656 Zr4 Zr4 Zr3 66.967(9) 17_656 29 Zr4 Zr4 Zr3 113.033(9) 17_655 29 Sb1 Zr4 Zr3 53.663(6) . 29 Sb1 Zr4 Zr3 152.413(5) 11_544 29 Sb1 Zr4 Zr3 59.214(16) 27 29 Sb1 Zr4 Zr3 102.595(12) 17_656 29 Zr4 Zr4 Zr3 66.967(9) 17_656 3_655 Zr4 Zr4 Zr3 113.033(9) 17_655 3_655 Sb1 Zr4 Zr3 102.595(12) . 3_655 Sb1 Zr4 Zr3 152.413(5) 11_544 3_655 Sb1 Zr4 Zr3 59.214(17) 27 3_655 Sb1 Zr4 Zr3 53.663(6) 17_656 3_655 Zr3 Zr4 Zr3 54.978(10) 29 3_655 Zr4 Zr4 Zr3 113.033(9) 17_656 9_544 Zr4 Zr4 Zr3 66.967(9) 17_655 9_544 Sb1 Zr4 Zr3 152.413(5) . 9_544 Sb1 Zr4 Zr3 53.663(7) 11_544 9_544 Sb1 Zr4 Zr3 102.595(12) 27 9_544 Sb1 Zr4 Zr3 59.214(16) 17_656 9_544 Zr3 Zr4 Zr3 152.631(10) 29 9_544 Zr3 Zr4 Zr3 98.806(6) 3_655 9_544 Zr4 Zr4 Zr3 113.033(9) 17_656 7 Zr4 Zr4 Zr3 66.967(9) 17_655 7 Sb1 Zr4 Zr3 59.214(16) . 7 Sb1 Zr4 Zr3 53.663(7) 11_544 7 Sb1 Zr4 Zr3 102.595(12) 27 7 Sb1 Zr4 Zr3 152.413(5) 17_656 7 Zr3 Zr4 Zr3 98.806(6) 29 7 Zr3 Zr4 Zr3 152.631(10) 3_655 7 Zr3 Zr4 Zr3 105.528(13) 9_544 7 Zr4 Zr4 Zr3 66.967(8) 17_656 13_545 Zr4 Zr4 Zr3 113.033(8) 17_655 13_545 Sb1 Zr4 Zr3 102.595(12) . 13_545 Sb1 Zr4 Zr3 59.214(17) 11_544 13_545 Sb1 Zr4 Zr3 152.413(5) 27 13_545 Sb1 Zr4 Zr3 53.663(6) 17_656 13_545 Zr3 Zr4 Zr3 133.933(18) 29 13_545 Zr3 Zr4 Zr3 105.528(13) 3_655 13_545 Zr3 Zr4 Zr3 54.417(16) 9_544 13_545 Zr3 Zr4 Zr3 98.806(6) 7 13_545 Zr4 Zr4 Zr3 66.967(8) 17_656 19_556 Zr4 Zr4 Zr3 113.033(8) 17_655 19_556 Sb1 Zr4 Zr3 53.663(6) . 19_556 Sb1 Zr4 Zr3 59.214(16) 11_544 19_556 Sb1 Zr4 Zr3 152.413(5) 27 19_556 Sb1 Zr4 Zr3 102.595(12) 17_656 19_556 Zr3 Zr4 Zr3 105.528(13) 29 19_556 Zr3 Zr4 Zr3 133.933(18) 3_655 19_556 Zr3 Zr4 Zr3 98.806(6) 9_544 19_556 Zr3 Zr4 Zr3 54.417(15) 7 19_556 Zr3 Zr4 Zr3 54.978(10) 13_545 19_556 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sb1 Zr4 2.9126(7) 17_656 Sb1 Zr4 2.9126(7) . Sb1 Zr3 2.9450(9) 31 Sb1 Zr3 2.9450(9) . Sb1 Zr3 2.9795(9) 29 Sb1 Zr3 2.9795(9) 19_556 Sb1 Zr3 3.2484(8) 25_556 Sb1 Zr3 3.2484(8) 7 Sb1 Zr3 3.2484(8) 7_556 Sb1 Zr3 3.2484(8) 25 Ru2 Sb2 2.7876(9) 17_556 Ru2 Sb2 2.7876(9) 17 Ru2 Ru2 2.7876(9) 17 Ru2 Ru2 2.7876(9) 17_556 Ru2 Zr3 2.8784(7) . Ru2 Zr3 2.8784(7) 23 Ru2 Zr3 2.8784(7) 19_556 Ru2 Zr3 2.8784(7) 21 Ru2 Zr3 2.8784(7) 17_556 Ru2 Zr3 2.8784(7) 7 Ru2 Zr3 2.8784(7) 5 Ru2 Zr3 2.8784(7) 3 Zr3 Sb2 2.8784(7) 17_556 Zr3 Ru2 2.8784(7) 17_556 Zr3 Sb1 2.9795(9) 3 Zr3 Sb1 3.2484(8) 25_556 Zr3 Sb1 3.2484(8) 25 Zr3 Zr3 3.2576(8) 5 Zr3 Zr3 3.2576(8) 5_556 Zr3 Zr3 3.2886(11) 31 Zr3 Zr3 3.5293(9) 7_556 Zr4 Zr4 2.7876(9) 17_656 Zr4 Zr4 2.7876(9) 17_655 Zr4 Sb1 2.9126(7) 11_544 Zr4 Sb1 2.9126(7) 27 Zr4 Sb1 2.9126(7) 17_656 Zr4 Zr3 3.5623(9) 29 Zr4 Zr3 3.5623(9) 3_655 Zr4 Zr3 3.5623(9) 9_544 Zr4 Zr3 3.5623(9) 7 Zr4 Zr3 3.5623(9) 13_545 Zr4 Zr3 3.5623(9) 19_556