data_Cs3Cu20Te13 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cs3 Cu20 Te13' _chemical_formula_sum 'Cs3 Cu20 Te13' _chemical_formula_weight 3328.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Te' 'Te' -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cs' 'Cs' -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'cubic' _symmetry_space_group_name_H-M 'Fm-3' loop_ _symmetry_equiv_pos_as_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, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-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, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' _cell_length_a 14.7557(6) _cell_length_b 14.7557(6) _cell_length_c 14.7557(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3212.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2558 _cell_measurement_theta_min 2.3908 _cell_measurement_theta_max 27.3542 _exptl_crystal_description 'block' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.1000 _exptl_crystal_size_mid 0.0800 _exptl_crystal_size_min 0.0700 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.881 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5684 _exptl_absorpt_coefficient_mu 27.841 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.4520 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Saturn724+ _diffrn_measurement_method 'CCD_Profile_fitting' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6914 _diffrn_reflns_av_R_equivalents 0.0479 _diffrn_reflns_av_sigmaI/netI 0.0171 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.91 _diffrn_reflns_theta_max 27.35 _reflns_number_total 345 _reflns_number_gt 340 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+201.6913P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 345 _refine_ls_number_parameters 19 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0432 _refine_ls_R_factor_gt 0.0424 _refine_ls_wR_factor_ref 0.1208 _refine_ls_wR_factor_gt 0.1198 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.075 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cs1 Cs 0.2500 0.2500 0.7500 0.0260(6) Uani 1 12 d S . . Cs2 Cs 0.0000 0.5000 0.0000 0.0286(7) Uani 1 24 d S . . Cu1 Cu 0.10311(8) 0.10311(8) 0.10311(8) 0.0321(6) Uani 1 3 d S . . Cu2 Cu 0.0000 0.24695(10) 0.12615(11) 0.0270(6) Uani 1 2 d S . . Te1 Te 0.12467(5) 0.25451(5) 0.0000 0.0176(4) Uani 1 2 d S . . Te2 Te 0.0000 0.0000 0.0000 0.0201(6) Uani 1 24 d S . . 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 Cs1 0.0260(6) 0.0260(6) 0.0260(6) 0.000 0.000 0.000 Cs2 0.0286(7) 0.0286(7) 0.0286(7) 0.000 0.000 0.000 Cu1 0.0321(6) 0.0321(6) 0.0321(6) 0.0016(5) 0.0016(5) 0.0016(5) Cu2 0.0336(10) 0.0264(9) 0.0211(9) -0.0021(5) 0.000 0.000 Te1 0.0228(5) 0.0131(5) 0.0170(5) 0.000 0.000 -0.0028(2) Te2 0.0201(6) 0.0201(6) 0.0201(6) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cs1 Cu1 3.754(2) 85_556 ? Cs1 Cu1 3.754(2) 76 ? Cs1 Cu1 3.754(2) 50_556 ? Cs1 Cu1 3.754(2) 63 ? Cs1 Cu2 4.1170(8) 93_556 ? Cs1 Cu2 4.1170(8) 89_556 ? Cs1 Cu2 4.1170(8) 34 ? Cs1 Cu2 4.1170(8) 6_556 ? Cs1 Cu2 4.1170(8) 14 ? Cs1 Cu2 4.1170(8) 85_556 ? Cs1 Cu2 4.1170(8) 70 ? Cs1 Cu2 4.1170(8) 17 ? Cs2 Te1 4.0628(7) 95 ? Cs2 Te1 4.0628(7) 67 ? Cs2 Te1 4.0628(7) 3 ? Cs2 Te1 4.0628(7) 47_455 ? Cs2 Te1 4.0628(7) 19_554 ? Cs2 Te1 4.0628(7) 51_565 ? Cs2 Te1 4.0628(7) 93 ? Cs2 Te1 4.0628(7) 65 ? Cs2 Te1 4.0628(7) . ? Cs2 Te1 4.0628(7) 45_455 ? Cs2 Te1 4.0628(7) 17_554 ? Cs2 Te1 4.0628(7) 49_565 ? Cu1 Cu2 2.6335(13) . ? Cu1 Cu2 2.6335(13) 9 ? Cu1 Cu2 2.6335(13) 5 ? Cu1 Te2 2.635(2) . ? Cu1 Te1 2.7215(7) . ? Cu1 Te1 2.7215(7) 9 ? Cu1 Te1 2.7215(7) 5 ? Cu1 Cu1 3.043(2) 51 ? Cu1 Cu1 3.043(2) 52 ? Cu1 Cu1 3.043(2) 50 ? Cu1 Cs1 3.754(2) 85_556 ? Cu2 Te1 2.5863(16) 65 ? Cu2 Te1 2.6159(16) 5 ? Cu2 Te1 2.6195(12) 3 ? Cu2 Te1 2.6195(12) . ? Cu2 Cu1 2.6335(13) 52 ? Cu2 Cs1 4.1170(8) 85_556 ? Cu2 Cs1 4.1170(8) 25_454 ? Te1 Cu2 2.5863(16) 93 ? Te1 Cu2 2.6159(16) 9 ? Te1 Cu2 2.6195(12) 50 ? Te1 Cu1 2.7215(7) 50 ? Te1 Cs1 4.1270(4) 85_556 ? Te1 Cs1 4.1270(4) 1_554 ? Te2 Cu1 2.635(2) 49 ? Te2 Cu1 2.635(2) 52 ? Te2 Cu1 2.635(2) 51 ? Te2 Cu1 2.635(2) 50 ? Te2 Cu1 2.635(2) 2 ? Te2 Cu1 2.635(2) 3 ? Te2 Cu1 2.635(2) 4 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu1 Cs1 Cu1 109.5 85_556 76 ? Cu1 Cs1 Cu1 109.5 85_556 50_556 ? Cu1 Cs1 Cu1 109.5 76 50_556 ? Cu1 Cs1 Cu1 109.5 85_556 63 ? Cu1 Cs1 Cu1 109.5 76 63 ? Cu1 Cs1 Cu1 109.5 50_556 63 ? Cu1 Cs1 Cu2 38.75(2) 85_556 93_556 ? Cu1 Cs1 Cu2 140.11(2) 76 93_556 ? Cu1 Cs1 Cu2 75.24(2) 50_556 93_556 ? Cu1 Cs1 Cu2 105.51(2) 63 93_556 ? Cu1 Cs1 Cu2 38.75(2) 85_556 89_556 ? Cu1 Cs1 Cu2 105.51(2) 76 89_556 ? Cu1 Cs1 Cu2 140.11(2) 50_556 89_556 ? Cu1 Cs1 Cu2 75.24(2) 63 89_556 ? Cu2 Cs1 Cu2 65.65(3) 93_556 89_556 ? Cu1 Cs1 Cu2 140.11(2) 85_556 34 ? Cu1 Cs1 Cu2 38.75(2) 76 34 ? Cu1 Cs1 Cu2 105.51(2) 50_556 34 ? Cu1 Cs1 Cu2 75.24(2) 63 34 ? Cu2 Cs1 Cu2 178.75(4) 93_556 34 ? Cu2 Cs1 Cu2 113.745(16) 89_556 34 ? Cu1 Cs1 Cu2 140.11(2) 85_556 6_556 ? Cu1 Cs1 Cu2 75.24(2) 76 6_556 ? Cu1 Cs1 Cu2 38.75(2) 50_556 6_556 ? Cu1 Cs1 Cu2 105.51(2) 63 6_556 ? Cu2 Cs1 Cu2 113.128(18) 93_556 6_556 ? Cu2 Cs1 Cu2 178.75(4) 89_556 6_556 ? Cu2 Cs1 Cu2 67.47(3) 34 6_556 ? Cu1 Cs1 Cu2 140.11(2) 85_556 14 ? Cu1 Cs1 Cu2 105.51(2) 76 14 ? Cu1 Cs1 Cu2 75.24(2) 50_556 14 ? Cu1 Cs1 Cu2 38.75(2) 63 14 ? Cu2 Cs1 Cu2 113.745(16) 93_556 14 ? Cu2 Cs1 Cu2 113.128(18) 89_556 14 ? Cu2 Cs1 Cu2 67.47(3) 34 14 ? Cu2 Cs1 Cu2 67.47(3) 6_556 14 ? Cu1 Cs1 Cu2 38.75(2) 85_556 85_556 ? Cu1 Cs1 Cu2 75.24(2) 76 85_556 ? Cu1 Cs1 Cu2 105.51(2) 50_556 85_556 ? Cu1 Cs1 Cu2 140.11(2) 63 85_556 ? Cu2 Cs1 Cu2 65.65(3) 93_556 85_556 ? Cu2 Cs1 Cu2 65.65(3) 89_556 85_556 ? Cu2 Cs1 Cu2 113.128(18) 34 85_556 ? Cu2 Cs1 Cu2 113.745(16) 6_556 85_556 ? Cu2 Cs1 Cu2 178.75(4) 14 85_556 ? Cu1 Cs1 Cu2 105.51(2) 85_556 70 ? Cu1 Cs1 Cu2 75.24(2) 76 70 ? Cu1 Cs1 Cu2 140.11(2) 50_556 70 ? Cu1 Cs1 Cu2 38.75(2) 63 70 ? Cu2 Cs1 Cu2 127.30(4) 93_556 70 ? Cu2 Cs1 Cu2 67.47(3) 89_556 70 ? Cu2 Cs1 Cu2 52.72(4) 34 70 ? Cu2 Cs1 Cu2 113.745(16) 6_556 70 ? Cu2 Cs1 Cu2 65.65(3) 14 70 ? Cu2 Cs1 Cu2 113.745(16) 85_556 70 ? Cu1 Cs1 Cu2 75.24(2) 85_556 17 ? Cu1 Cs1 Cu2 140.11(2) 76 17 ? Cu1 Cs1 Cu2 105.51(2) 50_556 17 ? Cu1 Cs1 Cu2 38.75(2) 63 17 ? Cu2 Cs1 Cu2 67.47(3) 93_556 17 ? Cu2 Cs1 Cu2 52.72(4) 89_556 17 ? Cu2 Cs1 Cu2 113.128(18) 34 17 ? Cu2 Cs1 Cu2 127.30(4) 6_556 17 ? Cu2 Cs1 Cu2 65.65(3) 14 17 ? Cu2 Cs1 Cu2 113.128(18) 85_556 17 ? Cu2 Cs1 Cu2 65.65(3) 70 17 ? Te1 Cs2 Te1 66.189(7) 95 67 ? Te1 Cs2 Te1 113.811(7) 95 3 ? Te1 Cs2 Te1 113.811(7) 67 3 ? Te1 Cs2 Te1 180.0 95 47_455 ? Te1 Cs2 Te1 113.811(7) 67 47_455 ? Te1 Cs2 Te1 66.189(7) 3 47_455 ? Te1 Cs2 Te1 113.811(7) 95 19_554 ? Te1 Cs2 Te1 180.000(9) 67 19_554 ? Te1 Cs2 Te1 66.189(7) 3 19_554 ? Te1 Cs2 Te1 66.189(7) 47_455 19_554 ? Te1 Cs2 Te1 66.189(7) 95 51_565 ? Te1 Cs2 Te1 66.189(7) 67 51_565 ? Te1 Cs2 Te1 180.0 3 51_565 ? Te1 Cs2 Te1 113.811(7) 47_455 51_565 ? Te1 Cs2 Te1 113.811(7) 19_554 51_565 ? Te1 Cs2 Te1 53.85(2) 95 93 ? Te1 Cs2 Te1 113.811(7) 67 93 ? Te1 Cs2 Te1 113.811(7) 3 93 ? Te1 Cs2 Te1 126.15(2) 47_455 93 ? Te1 Cs2 Te1 66.189(7) 19_554 93 ? Te1 Cs2 Te1 66.189(7) 51_565 93 ? Te1 Cs2 Te1 66.189(7) 95 65 ? Te1 Cs2 Te1 53.85(2) 67 65 ? Te1 Cs2 Te1 66.189(7) 3 65 ? Te1 Cs2 Te1 113.811(7) 47_455 65 ? Te1 Cs2 Te1 126.15(2) 19_554 65 ? Te1 Cs2 Te1 113.811(7) 51_565 65 ? Te1 Cs2 Te1 113.811(7) 93 65 ? Te1 Cs2 Te1 66.189(7) 95 . ? Te1 Cs2 Te1 113.811(7) 67 . ? Te1 Cs2 Te1 53.85(2) 3 . ? Te1 Cs2 Te1 113.811(7) 47_455 . ? Te1 Cs2 Te1 66.189(7) 19_554 . ? Te1 Cs2 Te1 126.15(2) 51_565 . ? Te1 Cs2 Te1 66.189(7) 93 . ? Te1 Cs2 Te1 66.189(7) 65 . ? Te1 Cs2 Te1 126.15(2) 95 45_455 ? Te1 Cs2 Te1 66.189(7) 67 45_455 ? Te1 Cs2 Te1 66.189(7) 3 45_455 ? Te1 Cs2 Te1 53.85(2) 47_455 45_455 ? Te1 Cs2 Te1 113.811(7) 19_554 45_455 ? Te1 Cs2 Te1 113.811(7) 51_565 45_455 ? Te1 Cs2 Te1 180.000(9) 93 45_455 ? Te1 Cs2 Te1 66.189(7) 65 45_455 ? Te1 Cs2 Te1 113.811(7) . 45_455 ? Te1 Cs2 Te1 113.811(7) 95 17_554 ? Te1 Cs2 Te1 126.15(2) 67 17_554 ? Te1 Cs2 Te1 113.811(7) 3 17_554 ? Te1 Cs2 Te1 66.189(7) 47_455 17_554 ? Te1 Cs2 Te1 53.85(2) 19_554 17_554 ? Te1 Cs2 Te1 66.189(7) 51_565 17_554 ? Te1 Cs2 Te1 66.189(7) 93 17_554 ? Te1 Cs2 Te1 180.00(2) 65 17_554 ? Te1 Cs2 Te1 113.811(7) . 17_554 ? Te1 Cs2 Te1 113.811(7) 45_455 17_554 ? Te1 Cs2 Te1 113.811(7) 95 49_565 ? Te1 Cs2 Te1 66.189(7) 67 49_565 ? Te1 Cs2 Te1 126.15(2) 3 49_565 ? Te1 Cs2 Te1 66.189(7) 47_455 49_565 ? Te1 Cs2 Te1 113.811(7) 19_554 49_565 ? Te1 Cs2 Te1 53.85(2) 51_565 49_565 ? Te1 Cs2 Te1 113.811(7) 93 49_565 ? Te1 Cs2 Te1 113.811(7) 65 49_565 ? Te1 Cs2 Te1 180.0 . 49_565 ? Te1 Cs2 Te1 66.189(7) 45_455 49_565 ? Te1 Cs2 Te1 66.189(7) 17_554 49_565 ? Cu2 Cu1 Cu2 115.86(3) . 9 ? Cu2 Cu1 Cu2 115.86(3) . 5 ? Cu2 Cu1 Cu2 115.86(3) 9 5 ? Cu2 Cu1 Te2 101.91(5) . . ? Cu2 Cu1 Te2 101.91(5) 9 . ? Cu2 Cu1 Te2 101.91(5) 5 . ? Cu2 Cu1 Te1 58.54(3) . . ? Cu2 Cu1 Te1 58.45(4) 9 . ? Cu2 Cu1 Te1 155.46(9) 5 . ? Te2 Cu1 Te1 102.63(5) . . ? Cu2 Cu1 Te1 155.46(9) . 9 ? Cu2 Cu1 Te1 58.54(3) 9 9 ? Cu2 Cu1 Te1 58.45(4) 5 9 ? Te2 Cu1 Te1 102.63(5) . 9 ? Te1 Cu1 Te1 115.36(3) . 9 ? Cu2 Cu1 Te1 58.45(4) . 5 ? Cu2 Cu1 Te1 155.46(9) 9 5 ? Cu2 Cu1 Te1 58.54(3) 5 5 ? Te2 Cu1 Te1 102.63(5) . 5 ? Te1 Cu1 Te1 115.36(3) . 5 ? Te1 Cu1 Te1 115.36(3) 9 5 ? Cu2 Cu1 Cu1 143.70(4) . 51 ? Cu2 Cu1 Cu1 97.42(4) 9 51 ? Cu2 Cu1 Cu1 54.71(4) 5 51 ? Te2 Cu1 Cu1 54.7 . 51 ? Te1 Cu1 Cu1 145.17(3) . 51 ? Te1 Cu1 Cu1 56.01(4) 9 51 ? Te1 Cu1 Cu1 96.71(3) 5 51 ? Cu2 Cu1 Cu1 54.71(4) . 52 ? Cu2 Cu1 Cu1 143.70(4) 9 52 ? Cu2 Cu1 Cu1 97.42(4) 5 52 ? Te2 Cu1 Cu1 54.7 . 52 ? Te1 Cu1 Cu1 96.71(3) . 52 ? Te1 Cu1 Cu1 145.17(3) 9 52 ? Te1 Cu1 Cu1 56.01(4) 5 52 ? Cu1 Cu1 Cu1 90.0 51 52 ? Cu2 Cu1 Cu1 97.42(4) . 50 ? Cu2 Cu1 Cu1 54.71(4) 9 50 ? Cu2 Cu1 Cu1 143.70(4) 5 50 ? Te2 Cu1 Cu1 54.7 . 50 ? Te1 Cu1 Cu1 56.01(4) . 50 ? Te1 Cu1 Cu1 96.71(3) 9 50 ? Te1 Cu1 Cu1 145.17(3) 5 50 ? Cu1 Cu1 Cu1 90.0 51 50 ? Cu1 Cu1 Cu1 90.0 52 50 ? Cu2 Cu1 Cs1 78.09(5) . 85_556 ? Cu2 Cu1 Cs1 78.09(5) 9 85_556 ? Cu2 Cu1 Cs1 78.09(5) 5 85_556 ? Te2 Cu1 Cs1 180.00(11) . 85_556 ? Te1 Cu1 Cs1 77.37(5) . 85_556 ? Te1 Cu1 Cs1 77.37(5) 9 85_556 ? Te1 Cu1 Cs1 77.37(5) 5 85_556 ? Cu1 Cu1 Cs1 125.3 51 85_556 ? Cu1 Cu1 Cs1 125.3 52 85_556 ? Cu1 Cu1 Cs1 125.3 50 85_556 ? Te1 Cu2 Te1 90.70(6) 65 5 ? Te1 Cu2 Te1 116.92(5) 65 3 ? Te1 Cu2 Te1 122.95(4) 5 3 ? Te1 Cu2 Te1 116.92(5) 65 . ? Te1 Cu2 Te1 122.95(4) 5 . ? Te1 Cu2 Te1 89.22(6) 3 . ? Te1 Cu2 Cu1 132.70(6) 65 52 ? Te1 Cu2 Cu1 62.46(3) 5 52 ? Te1 Cu2 Cu1 62.41(3) 3 52 ? Te1 Cu2 Cu1 110.38(7) . 52 ? Te1 Cu2 Cu1 132.70(6) 65 . ? Te1 Cu2 Cu1 62.46(3) 5 . ? Te1 Cu2 Cu1 110.38(7) 3 . ? Te1 Cu2 Cu1 62.41(3) . . ? Cu1 Cu2 Cu1 70.58(9) 52 . ? Te1 Cu2 Cs1 71.93(2) 65 85_556 ? Te1 Cu2 Cs1 71.71(3) 5 85_556 ? Te1 Cu2 Cs1 160.78(5) 3 85_556 ? Te1 Cu2 Cs1 71.681(14) . 85_556 ? Cu1 Cu2 Cs1 125.72(5) 52 85_556 ? Cu1 Cu2 Cs1 63.16(5) . 85_556 ? Te1 Cu2 Cs1 71.93(2) 65 25_454 ? Te1 Cu2 Cs1 71.71(3) 5 25_454 ? Te1 Cu2 Cs1 71.681(14) 3 25_454 ? Te1 Cu2 Cs1 160.78(5) . 25_454 ? Cu1 Cu2 Cs1 63.16(5) 52 25_454 ? Cu1 Cu2 Cs1 125.72(5) . 25_454 ? Cs1 Cu2 Cs1 127.28(4) 85_556 25_454 ? Te1 Cu2 Cs2 69.41(4) 65 . ? Te1 Cu2 Cs2 160.11(6) 5 . ? Te1 Cu2 Cs2 69.20(4) 3 . ? Te1 Cu2 Cs2 69.20(4) . . ? Cu1 Cu2 Cs2 131.58(4) 52 . ? Cu1 Cu2 Cs2 131.58(4) . . ? Cs1 Cu2 Cs2 100.85(2) 85_556 . ? Cs1 Cu2 Cs2 100.85(2) 25_454 . ? Cu2 Te1 Cu2 89.30(6) 93 9 ? Cu2 Te1 Cu2 122.91(4) 93 50 ? Cu2 Te1 Cu2 116.97(5) 9 50 ? Cu2 Te1 Cu2 122.91(4) 93 . ? Cu2 Te1 Cu2 116.97(5) 9 . ? Cu2 Te1 Cu2 90.57(6) 50 . ? Cu2 Te1 Cu1 130.13(5) 93 50 ? Cu2 Te1 Cu1 59.09(3) 9 50 ? Cu2 Te1 Cu1 59.05(3) 50 50 ? Cu2 Te1 Cu1 106.27(6) . 50 ? Cu2 Te1 Cu1 130.13(5) 93 . ? Cu2 Te1 Cu1 59.09(3) 9 . ? Cu2 Te1 Cu1 106.27(6) 50 . ? Cu2 Te1 Cu1 59.05(3) . . ? Cu1 Te1 Cu1 67.98(8) 50 . ? Cu2 Te1 Cs2 74.01(4) 93 . ? Cu2 Te1 Cs2 163.31(5) 9 . ? Cu2 Te1 Cs2 73.74(4) 50 . ? Cu2 Te1 Cs2 73.74(4) . . ? Cu1 Te1 Cs2 132.76(2) 50 . ? Cu1 Te1 Cs2 132.76(2) . . ? Cu2 Te1 Cs1 71.506(18) 93 85_556 ? Cu2 Te1 Cs1 71.292(17) 9 85_556 ? Cu2 Te1 Cs1 161.66(4) 50 85_556 ? Cu2 Te1 Cs1 71.27(3) . 85_556 ? Cu1 Te1 Cs1 122.61(3) 50 85_556 ? Cu1 Te1 Cs1 62.58(4) . 85_556 ? Cs2 Te1 Cs1 102.548(10) . 85_556 ? Cu2 Te1 Cs1 71.506(18) 93 1_554 ? Cu2 Te1 Cs1 71.292(17) 9 1_554 ? Cu2 Te1 Cs1 71.27(3) 50 1_554 ? Cu2 Te1 Cs1 161.66(4) . 1_554 ? Cu1 Te1 Cs1 62.58(4) 50 1_554 ? Cu1 Te1 Cs1 122.61(3) . 1_554 ? Cs2 Te1 Cs1 102.548(10) . 1_554 ? Cs1 Te1 Cs1 126.72(2) 85_556 1_554 ? Cu1 Te2 Cu1 180.00(13) . 49 ? Cu1 Te2 Cu1 70.5 . 52 ? Cu1 Te2 Cu1 109.5 49 52 ? Cu1 Te2 Cu1 70.5 . 51 ? Cu1 Te2 Cu1 109.5 49 51 ? Cu1 Te2 Cu1 109.5 52 51 ? Cu1 Te2 Cu1 70.5 . 50 ? Cu1 Te2 Cu1 109.5 49 50 ? Cu1 Te2 Cu1 109.5 52 50 ? Cu1 Te2 Cu1 109.5 51 50 ? Cu1 Te2 Cu1 109.5 . 2 ? Cu1 Te2 Cu1 70.5 49 2 ? Cu1 Te2 Cu1 70.5 52 2 ? Cu1 Te2 Cu1 70.5 51 2 ? Cu1 Te2 Cu1 180.00(9) 50 2 ? Cu1 Te2 Cu1 109.5 . 3 ? Cu1 Te2 Cu1 70.5 49 3 ? Cu1 Te2 Cu1 70.5 52 3 ? Cu1 Te2 Cu1 180.00(13) 51 3 ? Cu1 Te2 Cu1 70.5 50 3 ? Cu1 Te2 Cu1 109.5 2 3 ? Cu1 Te2 Cu1 109.5 . 4 ? Cu1 Te2 Cu1 70.5 49 4 ? Cu1 Te2 Cu1 180.00(13) 52 4 ? Cu1 Te2 Cu1 70.5 51 4 ? Cu1 Te2 Cu1 70.5 50 4 ? Cu1 Te2 Cu1 109.5 2 4 ? Cu1 Te2 Cu1 109.5 3 4 ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 27.35 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 3.520 _refine_diff_density_min -2.076 _refine_diff_density_rms 0.350