data_cupromakopavonite _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ag3 Bi19 Cu8 Pb4 S38' _chemical_formula_weight 6849.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pb' 'Pb' -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Bi' 'Bi' -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C2/m ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 13.3801(19) _cell_length_b 4.0007(6) _cell_length_c 31.083(4) _cell_angle_alpha 90.00 _cell_angle_beta 93.064(2) _cell_angle_gamma 90.00 _cell_volume 1661.5(4) _cell_formula_units_Z 1 _cell_measurement_temperature 297(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.846 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2886 _exptl_absorpt_coefficient_mu 64.746 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 297(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7811 _diffrn_reflns_av_R_equivalents 0.0978 _diffrn_reflns_av_sigmaI/netI 0.0754 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 28.29 _reflns_number_total 2215 _reflns_number_gt 1834 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000000(17) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2215 _refine_ls_number_parameters 115 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.0952 _refine_ls_wR_factor_gt 0.0899 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 1.644 _refine_ls_shift/su_mean 0.014 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 Ag Ag 0.0000 0.0000 0.0000 0.0340(9) Uani 0.937(12) 4 d SP . . Bi Bi 0.0000 0.0000 0.0000 0.0340(9) Uani 0.063(12) 4 d SP . . Bi1 Bi 0.27808(5) 0.0000 0.05767(2) 0.01379(18) Uani 1 2 d S . . Bi2 Bi 0.44173(5) 0.0000 0.88385(2) 0.01332(18) Uani 1 2 d S . . Bi3 Bi 0.18026(5) 0.0000 0.78873(2) 0.0181(2) Uani 1 2 d S . . Pb Pb 0.28681(6) 0.0000 0.33522(3) 0.0299(2) Uani 1 2 d S . . Bi4 Bi 0.42586(6) 0.0000 0.58778(3) 0.0206(3) Uani 0.803(8) 2 d SP . . Ag4 Ag 0.42586(6) 0.0000 0.58778(3) 0.0206(3) Uani 0.197(8) 2 d SP . . Bi5 Bi 0.14238(6) 0.0000 0.53161(3) 0.0202(3) Uani 0.855(9) 2 d SP . . Ag5 Ag 0.14238(6) 0.0000 0.53161(3) 0.0202(3) Uani 0.145(9) 2 d SP . . Cu1 Cu 0.05663(18) 0.0000 0.22566(9) 0.0295(6) Uani 1 2 d S . . Cu2 Cu 0.48852(19) 0.0000 0.71336(9) 0.0294(6) Uani 1 2 d S . . S1 S 0.3537(3) 0.0000 0.97120(15) 0.0162(10) Uani 1 2 d S . . S2 S 0.0742(4) 0.0000 0.92146(18) 0.0226(11) Uani 1 2 d S . . S3 S 0.1977(3) 0.0000 0.13651(14) 0.0122(9) Uani 1 2 d S . . S4 S 0.4906(3) 0.0000 0.19396(14) 0.0142(9) Uani 1 2 d S . . S5 S 0.2194(3) 0.0000 0.24820(15) 0.0137(9) Uani 1 2 d S . . S6 S 0.0745(3) 0.0000 0.71698(14) 0.0122(9) Uani 1 2 d S . . S7 S 0.3553(3) 0.0000 0.66526(16) 0.0166(9) Uani 1 2 d S . . S8 S 0.0611(3) 0.0000 0.60653(16) 0.0170(10) Uani 1 2 d S . . S9 S 0.2245(4) 0.0000 0.44028(18) 0.0231(11) Uani 1 2 d S . . S10 S 0.5000 0.0000 0.5000 0.0199(14) Uani 1 4 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 Ag 0.0299(15) 0.0406(15) 0.0310(16) 0.000 -0.0015(10) 0.000 Bi 0.0299(15) 0.0406(15) 0.0310(16) 0.000 -0.0015(10) 0.000 Bi1 0.0159(4) 0.0118(3) 0.0137(4) 0.000 0.0013(3) 0.000 Bi2 0.0158(4) 0.0117(3) 0.0126(4) 0.000 0.0022(3) 0.000 Bi3 0.0195(4) 0.0210(4) 0.0133(4) 0.000 -0.0031(3) 0.000 Pb 0.0349(5) 0.0179(4) 0.0376(5) 0.000 0.0080(4) 0.000 Bi4 0.0246(5) 0.0204(5) 0.0170(5) 0.000 0.0019(3) 0.000 Ag4 0.0246(5) 0.0204(5) 0.0170(5) 0.000 0.0019(3) 0.000 Bi5 0.0208(5) 0.0179(5) 0.0218(5) 0.000 -0.0003(3) 0.000 Ag5 0.0208(5) 0.0179(5) 0.0218(5) 0.000 -0.0003(3) 0.000 Cu1 0.0230(13) 0.0294(14) 0.0350(17) 0.000 -0.0085(12) 0.000 Cu2 0.0294(14) 0.0163(12) 0.0411(17) 0.000 -0.0094(12) 0.000 S1 0.017(2) 0.017(2) 0.015(2) 0.000 0.0036(19) 0.000 S2 0.019(2) 0.014(2) 0.034(3) 0.000 -0.004(2) 0.000 S3 0.015(2) 0.015(2) 0.007(2) 0.000 0.0002(17) 0.000 S4 0.019(2) 0.014(2) 0.010(2) 0.000 0.0043(18) 0.000 S5 0.012(2) 0.014(2) 0.015(2) 0.000 -0.0006(17) 0.000 S6 0.014(2) 0.0108(19) 0.012(2) 0.000 -0.0005(17) 0.000 S7 0.017(2) 0.013(2) 0.020(3) 0.000 0.0018(19) 0.000 S8 0.018(2) 0.016(2) 0.016(2) 0.000 -0.0004(19) 0.000 S9 0.019(2) 0.013(2) 0.036(3) 0.000 -0.004(2) 0.000 S10 0.022(3) 0.018(3) 0.020(4) 0.000 0.000(3) 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 Ag S2 2.684(6) 5_556 ? Ag S2 2.684(6) 1_554 ? Ag S1 2.906(3) 3_444 ? Ag S1 2.906(3) 7_556 ? Ag S1 2.906(3) 7_546 ? Ag S1 2.906(3) 3_454 ? Bi1 S3 2.728(5) . ? Bi1 S1 2.784(3) 7_546 ? Bi1 S1 2.784(3) 7_556 ? Bi1 S2 2.862(3) 7_556 ? Bi1 S2 2.862(3) 7_546 ? Bi1 S1 2.922(5) 1_554 ? Bi2 S4 2.627(5) 5_656 ? Bi2 S3 2.785(3) 7_546 ? Bi2 S3 2.785(3) 7_556 ? Bi2 S2 2.879(4) 3 ? Bi2 S2 2.879(4) 3_545 ? Bi2 S1 3.017(5) . ? Bi3 S6 2.577(4) . ? Bi3 S5 2.699(3) 7_556 ? Bi3 S5 2.699(3) 7_546 ? Bi3 S4 3.106(3) 7_546 ? Bi3 S4 3.106(3) 7_556 ? Bi3 Cu1 3.177(3) 5_556 ? Pb S7 2.759(3) 7_546 ? Pb S7 2.759(3) 7_556 ? Pb S5 2.805(5) . ? Bi4 S7 2.633(5) . ? Bi4 S8 2.739(3) 3 ? Bi4 S8 2.739(3) 3_545 ? Bi4 S9 2.936(3) 7_546 ? Bi4 S9 2.936(3) 7_556 ? Bi4 S10 2.9527(9) . ? Bi5 S8 2.622(5) . ? Bi5 S9 2.788(3) 7_556 ? Bi5 S9 2.788(3) 7_546 ? Bi5 S10 2.8975(6) 3_445 ? Bi5 S10 2.8975(6) 3_455 ? Bi5 S9 3.098(6) . ? Cu1 S5 2.252(5) . ? Cu1 S4 2.379(3) 3_445 ? Cu1 S4 2.379(3) 3_455 ? Cu1 S6 2.568(5) 5_556 ? Cu1 Cu2 2.843(3) 7_556 ? Cu1 Cu2 2.843(3) 7_546 ? Cu1 Bi3 3.177(3) 5_556 ? Cu2 S7 2.264(5) . ? Cu2 S6 2.307(2) 3 ? Cu2 S6 2.307(2) 3_545 ? Cu2 Cu1 2.843(3) 7_556 ? Cu2 Cu1 2.843(3) 7_546 ? S1 Bi1 2.784(3) 7_546 ? S1 Bi1 2.784(3) 7_556 ? S1 Bi 2.906(3) 3_556 ? S1 Ag 2.906(3) 3_556 ? S1 Ag 2.906(3) 3_546 ? S1 Bi 2.906(3) 3_546 ? S1 Bi1 2.922(5) 1_556 ? S2 Bi 2.684(6) 1_556 ? S2 Ag 2.684(6) 1_556 ? S2 Bi1 2.862(3) 7_556 ? S2 Bi1 2.862(3) 7_546 ? S2 Bi2 2.879(4) 3_445 ? S2 Bi2 2.879(4) 3_455 ? S3 Bi2 2.785(3) 7_546 ? S3 Bi2 2.785(3) 7_556 ? S4 Cu1 2.379(3) 3 ? S4 Cu1 2.379(3) 3_545 ? S4 Bi2 2.627(4) 5_656 ? S4 Bi3 3.106(3) 7_546 ? S4 Bi3 3.106(3) 7_556 ? S5 Bi3 2.699(3) 7_556 ? S5 Bi3 2.699(3) 7_546 ? S6 Cu2 2.307(2) 3_445 ? S6 Cu2 2.307(2) 3_455 ? S6 Cu1 2.568(5) 5_556 ? S7 Pb 2.759(3) 7_546 ? S7 Pb 2.759(3) 7_556 ? S8 Ag4 2.739(3) 3_445 ? S8 Bi4 2.739(3) 3_445 ? S8 Ag4 2.739(3) 3_455 ? S8 Bi4 2.739(3) 3_455 ? S9 Ag5 2.788(3) 7_556 ? S9 Bi5 2.788(3) 7_556 ? S9 Ag5 2.788(3) 7_546 ? S9 Bi5 2.788(3) 7_546 ? S9 Bi4 2.936(3) 7_546 ? S9 Ag4 2.936(3) 7_546 ? S9 Bi4 2.936(3) 7_556 ? S9 Ag4 2.936(3) 7_556 ? S10 Ag5 2.8975(6) 7_546 ? S10 Ag5 2.8975(6) 3 ? S10 Bi5 2.8975(6) 7_546 ? S10 Bi5 2.8975(6) 3 ? S10 Ag5 2.8975(6) 7_556 ? S10 Bi5 2.8975(6) 3_545 ? S10 Ag5 2.8975(6) 3_545 ? S10 Bi5 2.8975(6) 7_556 ? S10 Ag4 2.9527(9) 5_656 ? S10 Bi4 2.9527(9) 5_656 ? 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 S2 Ag S2 180.0(2) 5_556 1_554 ? S2 Ag S1 90.25(12) 5_556 3_444 ? S2 Ag S1 89.75(12) 1_554 3_444 ? S2 Ag S1 89.75(12) 5_556 7_556 ? S2 Ag S1 90.25(12) 1_554 7_556 ? S1 Ag S1 180.0(2) 3_444 7_556 ? S2 Ag S1 89.75(12) 5_556 7_546 ? S2 Ag S1 90.25(12) 1_554 7_546 ? S1 Ag S1 93.00(12) 3_444 7_546 ? S1 Ag S1 87.00(12) 7_556 7_546 ? S2 Ag S1 90.25(12) 5_556 3_454 ? S2 Ag S1 89.75(12) 1_554 3_454 ? S1 Ag S1 87.00(12) 3_444 3_454 ? S1 Ag S1 93.00(12) 7_556 3_454 ? S1 Ag S1 180.0(2) 7_546 3_454 ? S3 Bi1 S1 90.93(11) . 7_546 ? S3 Bi1 S1 90.93(11) . 7_556 ? S1 Bi1 S1 91.88(13) 7_546 7_556 ? S3 Bi1 S2 95.57(13) . 7_556 ? S1 Bi1 S2 173.37(15) 7_546 7_556 ? S1 Bi1 S2 89.36(9) 7_556 7_556 ? S3 Bi1 S2 95.57(13) . 7_546 ? S1 Bi1 S2 89.36(9) 7_546 7_546 ? S1 Bi1 S2 173.37(15) 7_556 7_546 ? S2 Bi1 S2 88.69(14) 7_556 7_546 ? S3 Bi1 S1 177.06(12) . 1_554 ? S1 Bi1 S1 87.03(11) 7_546 1_554 ? S1 Bi1 S1 87.03(11) 7_556 1_554 ? S2 Bi1 S1 86.53(13) 7_556 1_554 ? S2 Bi1 S1 86.53(13) 7_546 1_554 ? S4 Bi2 S3 92.90(11) 5_656 7_546 ? S4 Bi2 S3 92.90(11) 5_656 7_556 ? S3 Bi2 S3 91.83(13) 7_546 7_556 ? S4 Bi2 S2 97.98(13) 5_656 3 ? S3 Bi2 S2 169.03(15) 7_546 3 ? S3 Bi2 S2 89.06(9) 7_556 3 ? S4 Bi2 S2 97.98(13) 5_656 3_545 ? S3 Bi2 S2 89.06(9) 7_546 3_545 ? S3 Bi2 S2 169.03(15) 7_556 3_545 ? S2 Bi2 S2 88.02(14) 3 3_545 ? S4 Bi2 S1 177.20(13) 5_656 . ? S3 Bi2 S1 85.16(11) 7_546 . ? S3 Bi2 S1 85.16(11) 7_556 . ? S2 Bi2 S1 84.02(13) 3 . ? S2 Bi2 S1 84.02(13) 3_545 . ? S6 Bi3 S5 83.95(12) . 7_556 ? S6 Bi3 S5 83.95(12) . 7_546 ? S5 Bi3 S5 95.64(15) 7_556 7_546 ? S6 Bi3 S4 76.98(11) . 7_546 ? S5 Bi3 S4 159.77(12) 7_556 7_546 ? S5 Bi3 S4 89.07(9) 7_546 7_546 ? S6 Bi3 S4 76.98(11) . 7_556 ? S5 Bi3 S4 89.07(9) 7_556 7_556 ? S5 Bi3 S4 159.77(12) 7_546 7_556 ? S4 Bi3 S4 80.18(11) 7_546 7_556 ? S6 Bi3 Cu1 51.73(11) . 5_556 ? S5 Bi3 Cu1 117.08(9) 7_556 5_556 ? S5 Bi3 Cu1 117.08(9) 7_546 5_556 ? S4 Bi3 Cu1 44.48(7) 7_546 5_556 ? S4 Bi3 Cu1 44.48(7) 7_556 5_556 ? S7 Pb S7 92.92(14) 7_546 7_556 ? S7 Pb S5 78.98(12) 7_546 . ? S7 Pb S5 78.98(12) 7_556 . ? S7 Bi4 S8 94.04(13) . 3 ? S7 Bi4 S8 94.04(12) . 3_545 ? S8 Bi4 S8 93.81(14) 3 3_545 ? S7 Bi4 S9 89.90(13) . 7_546 ? S8 Bi4 S9 174.30(13) 3 7_546 ? S8 Bi4 S9 90.01(9) 3_545 7_546 ? S7 Bi4 S9 89.90(13) . 7_556 ? S8 Bi4 S9 90.01(9) 3 7_556 ? S8 Bi4 S9 174.30(13) 3_545 7_556 ? S9 Bi4 S9 85.88(13) 7_546 7_556 ? S7 Bi4 S10 178.63(10) . . ? S8 Bi4 S10 86.89(11) 3 . ? S8 Bi4 S10 86.89(11) 3_545 . ? S9 Bi4 S10 89.09(11) 7_546 . ? S9 Bi4 S10 89.09(11) 7_556 . ? S8 Bi5 S9 90.57(14) . 7_556 ? S8 Bi5 S9 90.57(14) . 7_546 ? S9 Bi5 S9 91.71(14) 7_556 7_546 ? S8 Bi5 S10 90.28(7) . 3_445 ? S9 Bi5 S10 177.64(8) 7_556 3_445 ? S9 Bi5 S10 90.48(7) 7_546 3_445 ? S8 Bi5 S10 90.28(7) . 3_455 ? S9 Bi5 S10 90.48(7) 7_556 3_455 ? S9 Bi5 S10 177.64(8) 7_546 3_455 ? S10 Bi5 S10 87.32(2) 3_445 3_455 ? S8 Bi5 S9 176.28(13) . . ? S9 Bi5 S9 92.02(13) 7_556 . ? S9 Bi5 S9 92.02(13) 7_546 . ? S10 Bi5 S9 87.04(7) 3_445 . ? S10 Bi5 S9 87.04(7) 3_455 . ? S5 Cu1 S4 117.42(12) . 3_445 ? S5 Cu1 S4 117.42(12) . 3_455 ? S4 Cu1 S4 114.5(2) 3_445 3_455 ? S5 Cu1 S6 117.99(19) . 5_556 ? S4 Cu1 S6 92.01(14) 3_445 5_556 ? S4 Cu1 S6 92.01(14) 3_455 5_556 ? S5 Cu1 Cu2 91.66(12) . 7_556 ? S4 Cu1 Cu2 141.28(16) 3_445 7_556 ? S4 Cu1 Cu2 66.23(11) 3_455 7_556 ? S6 Cu1 Cu2 50.17(8) 5_556 7_556 ? S5 Cu1 Cu2 91.66(12) . 7_546 ? S4 Cu1 Cu2 66.23(11) 3_445 7_546 ? S4 Cu1 Cu2 141.28(16) 3_455 7_546 ? S6 Cu1 Cu2 50.17(8) 5_556 7_546 ? Cu2 Cu1 Cu2 89.44(12) 7_556 7_546 ? S5 Cu1 Bi3 169.97(17) . 5_556 ? S4 Cu1 Bi3 66.17(11) 3_445 5_556 ? S4 Cu1 Bi3 66.17(11) 3_455 5_556 ? S6 Cu1 Bi3 51.98(11) 5_556 5_556 ? Cu2 Cu1 Bi3 81.25(8) 7_556 5_556 ? Cu2 Cu1 Bi3 81.25(8) 7_546 5_556 ? S7 Cu2 S6 113.89(12) . 3 ? S7 Cu2 S6 113.89(12) . 3_545 ? S6 Cu2 S6 120.2(2) 3 3_545 ? S7 Cu2 Cu1 104.62(12) . 7_556 ? S6 Cu2 Cu1 58.71(12) 3 7_556 ? S6 Cu2 Cu1 134.49(16) 3_545 7_556 ? S7 Cu2 Cu1 104.62(12) . 7_546 ? S6 Cu2 Cu1 134.49(16) 3 7_546 ? S6 Cu2 Cu1 58.71(12) 3_545 7_546 ? Cu1 Cu2 Cu1 89.44(12) 7_556 7_546 ? Bi1 S1 Bi1 91.88(13) 7_546 7_556 ? Bi1 S1 Bi 176.99(15) 7_546 3_556 ? Bi1 S1 Bi 90.534(16) 7_556 3_556 ? Bi1 S1 Ag 176.99(15) 7_546 3_556 ? Bi1 S1 Ag 90.534(16) 7_556 3_556 ? Bi S1 Ag 0.0 3_556 3_556 ? Bi1 S1 Ag 90.534(16) 7_546 3_546 ? Bi1 S1 Ag 176.99(15) 7_556 3_546 ? Bi S1 Ag 87.00(12) 3_556 3_546 ? Ag S1 Ag 87.00(12) 3_556 3_546 ? Bi1 S1 Bi 90.534(16) 7_546 3_546 ? Bi1 S1 Bi 176.99(15) 7_556 3_546 ? Bi S1 Bi 87.00(12) 3_556 3_546 ? Ag S1 Bi 87.00(12) 3_556 3_546 ? Ag S1 Bi 0.0 3_546 3_546 ? Bi1 S1 Bi1 92.97(11) 7_546 1_556 ? Bi1 S1 Bi1 92.97(11) 7_556 1_556 ? Bi S1 Bi1 88.71(11) 3_556 1_556 ? Ag S1 Bi1 88.71(11) 3_556 1_556 ? Ag S1 Bi1 88.71(11) 3_546 1_556 ? Bi S1 Bi1 88.71(11) 3_546 1_556 ? Bi1 S1 Bi2 88.90(11) 7_546 . ? Bi1 S1 Bi2 88.90(11) 7_556 . ? Bi S1 Bi2 89.34(11) 3_556 . ? Ag S1 Bi2 89.34(11) 3_556 . ? Ag S1 Bi2 89.34(11) 3_546 . ? Bi S1 Bi2 89.34(11) 3_546 . ? Bi1 S1 Bi2 177.31(17) 1_556 . ? Bi S2 Ag 0.0 1_556 1_556 ? Bi S2 Bi1 94.50(14) 1_556 7_556 ? Ag S2 Bi1 94.50(14) 1_556 7_556 ? Bi S2 Bi1 94.50(14) 1_556 7_546 ? Ag S2 Bi1 94.50(14) 1_556 7_546 ? Bi1 S2 Bi1 88.69(14) 7_556 7_546 ? Bi S2 Bi2 96.87(14) 1_556 3_445 ? Ag S2 Bi2 96.87(14) 1_556 3_445 ? Bi1 S2 Bi2 168.6(2) 7_556 3_445 ? Bi1 S2 Bi2 90.52(3) 7_546 3_445 ? Bi S2 Bi2 96.87(14) 1_556 3_455 ? Ag S2 Bi2 96.87(14) 1_556 3_455 ? Bi1 S2 Bi2 90.52(3) 7_556 3_455 ? Bi1 S2 Bi2 168.6(2) 7_546 3_455 ? Bi2 S2 Bi2 88.02(14) 3_445 3_455 ? Bi1 S3 Bi2 95.02(11) . 7_546 ? Bi1 S3 Bi2 95.02(11) . 7_556 ? Bi2 S3 Bi2 91.83(13) 7_546 7_556 ? Cu1 S4 Cu1 114.4(2) 3 3_545 ? Cu1 S4 Bi2 104.03(14) 3 5_656 ? Cu1 S4 Bi2 104.03(14) 3_545 5_656 ? Cu1 S4 Bi3 136.91(18) 3 7_546 ? Cu1 S4 Bi3 69.35(8) 3_545 7_546 ? Bi2 S4 Bi3 116.91(12) 5_656 7_546 ? Cu1 S4 Bi3 69.35(8) 3 7_556 ? Cu1 S4 Bi3 136.91(18) 3_545 7_556 ? Bi2 S4 Bi3 116.91(12) 5_656 7_556 ? Bi3 S4 Bi3 80.18(11) 7_546 7_556 ? Cu1 S5 Bi3 111.25(13) . 7_556 ? Cu1 S5 Bi3 111.25(13) . 7_546 ? Bi3 S5 Bi3 95.64(14) 7_556 7_546 ? Cu1 S5 Pb 123.8(2) . . ? Bi3 S5 Pb 105.57(11) 7_556 . ? Bi3 S5 Pb 105.57(11) 7_546 . ? Cu2 S6 Cu2 120.2(2) 3_445 3_455 ? Cu2 S6 Cu1 71.12(13) 3_445 5_556 ? Cu2 S6 Cu1 71.12(13) 3_455 5_556 ? Cu2 S6 Bi3 106.95(13) 3_445 . ? Cu2 S6 Bi3 106.95(13) 3_455 . ? Cu1 S6 Bi3 76.29(14) 5_556 . ? Cu2 S7 Bi4 107.21(19) . . ? Cu2 S7 Pb 121.43(14) . 7_546 ? Bi4 S7 Pb 106.00(13) . 7_546 ? Cu2 S7 Pb 121.43(14) . 7_556 ? Bi4 S7 Pb 106.00(13) . 7_556 ? Pb S7 Pb 92.92(14) 7_546 7_556 ? Bi5 S8 Ag4 96.41(13) . 3_445 ? Bi5 S8 Bi4 96.41(13) . 3_445 ? Ag4 S8 Bi4 0.00(4) 3_445 3_445 ? Bi5 S8 Ag4 96.41(13) . 3_455 ? Ag4 S8 Ag4 93.81(14) 3_445 3_455 ? Bi4 S8 Ag4 93.81(14) 3_445 3_455 ? Bi5 S8 Bi4 96.41(13) . 3_455 ? Ag4 S8 Bi4 93.81(14) 3_445 3_455 ? Bi4 S8 Bi4 93.81(14) 3_445 3_455 ? Ag4 S8 Bi4 0.00(4) 3_455 3_455 ? Ag5 S9 Bi5 0.00(3) 7_556 7_556 ? Ag5 S9 Ag5 91.71(14) 7_556 7_546 ? Bi5 S9 Ag5 91.71(14) 7_556 7_546 ? Ag5 S9 Bi5 91.71(14) 7_556 7_546 ? Bi5 S9 Bi5 91.71(14) 7_556 7_546 ? Ag5 S9 Bi5 0.00(3) 7_546 7_546 ? Ag5 S9 Bi4 176.47(17) 7_556 7_546 ? Bi5 S9 Bi4 176.47(17) 7_556 7_546 ? Ag5 S9 Bi4 91.17(2) 7_546 7_546 ? Bi5 S9 Bi4 91.17(2) 7_546 7_546 ? Ag5 S9 Ag4 176.47(17) 7_556 7_546 ? Bi5 S9 Ag4 176.47(17) 7_556 7_546 ? Ag5 S9 Ag4 91.17(2) 7_546 7_546 ? Bi5 S9 Ag4 91.17(2) 7_546 7_546 ? Bi4 S9 Ag4 0.00(4) 7_546 7_546 ? Ag5 S9 Bi4 91.17(2) 7_556 7_556 ? Bi5 S9 Bi4 91.17(2) 7_556 7_556 ? Ag5 S9 Bi4 176.47(17) 7_546 7_556 ? Bi5 S9 Bi4 176.47(17) 7_546 7_556 ? Bi4 S9 Bi4 85.88(13) 7_546 7_556 ? Ag4 S9 Bi4 85.88(13) 7_546 7_556 ? Ag5 S9 Ag4 91.17(2) 7_556 7_556 ? Bi5 S9 Ag4 91.17(2) 7_556 7_556 ? Ag5 S9 Ag4 176.47(17) 7_546 7_556 ? Bi5 S9 Ag4 176.47(17) 7_546 7_556 ? Bi4 S9 Ag4 85.88(13) 7_546 7_556 ? Ag4 S9 Ag4 85.88(13) 7_546 7_556 ? Bi4 S9 Ag4 0.00(4) 7_556 7_556 ? Ag5 S9 Bi5 87.98(13) 7_556 . ? Bi5 S9 Bi5 87.98(13) 7_556 . ? Ag5 S9 Bi5 87.98(13) 7_546 . ? Bi5 S9 Bi5 87.98(13) 7_546 . ? Bi4 S9 Bi5 90.08(13) 7_546 . ? Ag4 S9 Bi5 90.08(13) 7_546 . ? Bi4 S9 Bi5 90.08(13) 7_556 . ? Ag4 S9 Bi5 90.08(13) 7_556 . ? Ag5 S10 Ag5 180.00(3) 7_546 3 ? Ag5 S10 Bi5 0.00(4) 7_546 7_546 ? Ag5 S10 Bi5 180.0 3 7_546 ? Ag5 S10 Bi5 180.00(3) 7_546 3 ? Ag5 S10 Bi5 0.00(3) 3 3 ? Bi5 S10 Bi5 180.00(3) 7_546 3 ? Ag5 S10 Ag5 87.32(2) 7_546 7_556 ? Ag5 S10 Ag5 92.68(2) 3 7_556 ? Bi5 S10 Ag5 87.32(2) 7_546 7_556 ? Bi5 S10 Ag5 92.68(2) 3 7_556 ? Ag5 S10 Bi5 92.68(2) 7_546 3_545 ? Ag5 S10 Bi5 87.32(2) 3 3_545 ? Bi5 S10 Bi5 92.68(2) 7_546 3_545 ? Bi5 S10 Bi5 87.32(2) 3 3_545 ? Ag5 S10 Bi5 180.00(3) 7_556 3_545 ? Ag5 S10 Ag5 92.68(2) 7_546 3_545 ? Ag5 S10 Ag5 87.32(2) 3 3_545 ? Bi5 S10 Ag5 92.68(2) 7_546 3_545 ? Bi5 S10 Ag5 87.32(2) 3 3_545 ? Ag5 S10 Ag5 180.00(3) 7_556 3_545 ? Bi5 S10 Ag5 0.00(3) 3_545 3_545 ? Ag5 S10 Bi5 87.32(2) 7_546 7_556 ? Ag5 S10 Bi5 92.68(2) 3 7_556 ? Bi5 S10 Bi5 87.32(2) 7_546 7_556 ? Bi5 S10 Bi5 92.68(2) 3 7_556 ? Ag5 S10 Bi5 0.00(4) 7_556 7_556 ? Bi5 S10 Bi5 180.00(3) 3_545 7_556 ? Ag5 S10 Bi5 180.00(3) 3_545 7_556 ? Ag5 S10 Ag4 86.21(2) 7_546 5_656 ? Ag5 S10 Ag4 93.79(2) 3 5_656 ? Bi5 S10 Ag4 86.21(2) 7_546 5_656 ? Bi5 S10 Ag4 93.79(2) 3 5_656 ? Ag5 S10 Ag4 86.21(2) 7_556 5_656 ? Bi5 S10 Ag4 93.79(2) 3_545 5_656 ? Ag5 S10 Ag4 93.79(2) 3_545 5_656 ? Bi5 S10 Ag4 86.21(2) 7_556 5_656 ? Ag5 S10 Bi4 86.21(2) 7_546 5_656 ? Ag5 S10 Bi4 93.79(2) 3 5_656 ? Bi5 S10 Bi4 86.21(2) 7_546 5_656 ? Bi5 S10 Bi4 93.79(2) 3 5_656 ? Ag5 S10 Bi4 86.21(2) 7_556 5_656 ? Bi5 S10 Bi4 93.79(2) 3_545 5_656 ? Ag5 S10 Bi4 93.79(2) 3_545 5_656 ? Bi5 S10 Bi4 86.21(2) 7_556 5_656 ? Ag4 S10 Bi4 0.000(11) 5_656 5_656 ? Ag5 S10 Bi4 93.79(2) 7_546 . ? Ag5 S10 Bi4 86.21(2) 3 . ? Bi5 S10 Bi4 93.79(2) 7_546 . ? Bi5 S10 Bi4 86.21(2) 3 . ? Ag5 S10 Bi4 93.79(2) 7_556 . ? Bi5 S10 Bi4 86.21(2) 3_545 . ? Ag5 S10 Bi4 86.21(2) 3_545 . ? Bi5 S10 Bi4 93.79(2) 7_556 . ? Ag4 S10 Bi4 180.0 5_656 . ? Bi4 S10 Bi4 180.0 5_656 . ? _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.940 _refine_diff_density_max 3.978 _refine_diff_density_min -3.980 _refine_diff_density_rms 0.545