data_cosalite_5_Erzwiess _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ag0.46 Bi8.14 Cu0.92 Pb7.16 S20' _chemical_formula_weight 3980.41 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 Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _cell_length_a 23.846(4) _cell_length_b 4.0559(8) _cell_length_c 19.066(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1844.0(6) _cell_formula_units_Z 2 _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 7.169 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3298 _exptl_absorpt_coefficient_mu 74.383 _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 26129 _diffrn_reflns_av_R_equivalents 0.1008 _diffrn_reflns_av_sigmaI/netI 0.0399 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 28.30 _reflns_number_total 2574 _reflns_number_gt 2229 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0340P)^2^+3.3485P] 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 0.000064(15) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2574 _refine_ls_number_parameters 128 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0340 _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_ref 0.0681 _refine_ls_wR_factor_gt 0.0662 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.003 _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 Bi1 Bi 0.154532(18) 0.7500 0.98219(2) 0.01443(11) Uani 1 2 d S . . Bi2 Bi 0.303675(18) 0.7500 0.09249(2) 0.01607(11) Uani 1 2 d S . . Bi3 Bi 0.010794(18) 0.2500 0.09038(2) 0.01790(12) Uani 1 2 d S . . Bi4 Bi 0.171642(18) 0.2500 0.18539(2) 0.01540(11) Uani 1 2 d S . . Pb1 Pb 0.04031(5) 0.7500 0.27519(5) 0.0195(2) Uani 0.944(5) 2 d SP . . Ag1 Ag 0.048(2) 0.7500 0.264(2) 0.0195(2) Uani 0.056(5) 2 d SP . . Pb2 Pb 0.43582(3) 0.2500 0.03431(4) 0.0266(3) Uani 0.699(2) 2 d SP . . Pb3 Pb 0.20579(2) 0.7500 0.38327(3) 0.02700(13) Uani 1 2 d S . . Pb4 Pb 0.37240(2) 0.7500 0.29205(3) 0.02654(13) Uani 1 2 d S . . Ag2 Ag 0.4160(2) 0.2500 0.9726(3) 0.0426(17) Uani 0.252(4) 2 d SP . . Cu1 Cu 0.4503(2) 0.2500 0.1141(3) 0.046(2) Uani 0.358(7) 2 d SP . . S1 S 0.13834(13) 0.2500 0.47652(15) 0.0187(6) Uani 1 2 d S . . S2 S 0.22921(13) 0.2500 0.02920(15) 0.0178(6) Uani 1 2 d S . . S3 S 0.99877(15) 0.7500 0.40985(18) 0.0276(7) Uani 1 2 d S . . S4 S 0.36329(13) 0.2500 0.15307(15) 0.0192(6) Uani 1 2 d S . . S5 S 0.46550(13) 0.2500 0.28071(16) 0.0184(6) Uani 1 2 d S . . S6 S 0.23782(12) 0.7500 0.22813(14) 0.0155(5) Uani 1 2 d S . . S7 S 0.08828(12) 0.7500 0.12847(15) 0.0171(6) Uani 1 2 d S . . S8 S 0.12356(13) 0.2500 0.30658(14) 0.0172(6) Uani 1 2 d S . . S9 S 0.29613(12) 0.2500 0.36057(14) 0.0147(5) Uani 1 2 d S . . S10 S 0.41645(12) 0.7500 0.43347(15) 0.0168(6) Uani 1 2 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 Bi1 0.0117(2) 0.0176(2) 0.0139(2) 0.000 -0.00044(16) 0.000 Bi2 0.0130(2) 0.0196(2) 0.0155(2) 0.000 -0.00088(16) 0.000 Bi3 0.0160(2) 0.0196(2) 0.0181(2) 0.000 -0.00135(17) 0.000 Bi4 0.0135(2) 0.0185(2) 0.0142(2) 0.000 0.00080(16) 0.000 Pb1 0.0160(5) 0.0227(3) 0.0199(5) 0.000 0.0015(3) 0.000 Ag1 0.0160(5) 0.0227(3) 0.0199(5) 0.000 0.0015(3) 0.000 Pb2 0.0185(4) 0.0285(4) 0.0328(5) 0.000 -0.0040(3) 0.000 Pb3 0.0247(3) 0.0248(3) 0.0315(3) 0.000 -0.0003(2) 0.000 Pb4 0.0310(3) 0.0268(3) 0.0218(3) 0.000 0.0008(2) 0.000 Ag2 0.040(3) 0.040(3) 0.047(3) 0.000 0.007(2) 0.000 Cu1 0.029(3) 0.046(4) 0.064(4) 0.000 -0.011(3) 0.000 S1 0.0192(15) 0.0240(16) 0.0128(13) 0.000 -0.0009(11) 0.000 S2 0.0163(15) 0.0205(15) 0.0166(14) 0.000 -0.0036(11) 0.000 S3 0.0231(17) 0.0264(17) 0.0333(19) 0.000 0.0054(14) 0.000 S4 0.0171(15) 0.0240(16) 0.0166(14) 0.000 -0.0069(11) 0.000 S5 0.0154(15) 0.0206(15) 0.0193(15) 0.000 -0.0033(12) 0.000 S6 0.0121(14) 0.0191(14) 0.0154(14) 0.000 -0.0014(11) 0.000 S7 0.0140(14) 0.0206(15) 0.0167(14) 0.000 -0.0020(11) 0.000 S8 0.0187(15) 0.0219(15) 0.0111(13) 0.000 0.0025(11) 0.000 S9 0.0157(14) 0.0161(14) 0.0124(13) 0.000 -0.0012(11) 0.000 S10 0.0143(14) 0.0179(14) 0.0181(14) 0.000 0.0001(11) 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 Bi1 S9 2.600(3) 2_565 ? Bi1 S10 2.800(2) 2_565 ? Bi1 S10 2.800(2) 2_575 ? Bi1 S2 2.844(2) 1_566 ? Bi1 S2 2.844(2) 1_556 ? Bi2 S1 2.608(3) 2_564 ? Bi2 S4 2.733(2) 1_565 ? Bi2 S4 2.733(2) . ? Bi2 S2 2.953(2) . ? Bi2 S2 2.953(2) 1_565 ? Bi2 S6 3.026(3) . ? Bi3 S5 2.685(3) 6_556 ? Bi3 S7 2.838(2) 1_545 ? Bi3 S7 2.838(2) . ? Bi3 S10 3.063(2) 6_546 ? Bi3 S10 3.063(2) 6_556 ? Bi4 S8 2.579(3) . ? Bi4 S6 2.6958(19) 1_545 ? Bi4 S6 2.6958(19) . ? Bi4 S7 3.040(2) . ? Bi4 S7 3.040(2) 1_545 ? Pb1 S3 2.752(3) 1_455 ? Pb1 S8 2.900(2) 1_565 ? Pb1 S8 2.900(2) . ? Pb1 S5 2.904(2) 6_556 ? Pb1 S5 2.904(2) 6_566 ? Pb1 S7 3.022(3) . ? Ag1 S7 2.75(4) . ? Ag1 S8 2.84(4) 1_565 ? Ag1 S8 2.84(4) . ? Ag1 S5 2.95(4) 6_556 ? Ag1 S5 2.95(4) 6_566 ? Pb2 Ag2 1.268(5) 1_554 ? Pb2 Cu1 1.559(6) . ? Pb2 S3 2.739(2) 6_556 ? Pb2 S3 2.739(2) 6_546 ? Pb2 S3 2.840(4) 2_664 ? Pb2 S4 2.849(3) . ? Pb2 S1 2.908(2) 2_554 ? Pb2 S1 2.908(2) 2_564 ? Pb3 S9 2.990(2) 1_565 ? Pb3 S9 2.990(2) . ? Pb3 S6 3.055(3) . ? Pb3 Ag2 3.368(5) 2_564 ? Pb4 S10 2.894(3) . ? Pb4 S5 3.015(2) 1_565 ? Pb4 S5 3.015(2) . ? Pb4 S9 3.021(2) . ? Pb4 S9 3.021(2) 1_565 ? Ag2 Pb2 1.268(5) 1_556 ? Ag2 S3 2.358(6) 2_665 ? Ag2 S1 2.408(3) 2 ? Ag2 S1 2.408(3) 2_565 ? Ag2 Cu1 2.819(8) 1_556 ? Ag2 Pb3 3.368(5) 2_565 ? Cu1 S4 2.205(7) . ? Cu1 S3 2.378(4) 6_556 ? Cu1 S3 2.378(4) 6_546 ? Cu1 Ag2 2.819(8) 1_554 ? S1 Ag2 2.408(3) 2_554 ? S1 Ag2 2.408(3) 2_564 ? S1 Bi2 2.608(3) 2_565 ? S1 Pb2 2.908(2) 2 ? S1 Pb2 2.908(2) 2_565 ? S2 Bi1 2.844(2) 1_544 ? S2 Bi1 2.844(2) 1_554 ? S2 Bi2 2.953(2) 1_545 ? S3 Ag2 2.358(6) 2_664 ? S3 Cu1 2.378(4) 6_656 ? S3 Cu1 2.378(4) 6_666 ? S3 Pb2 2.739(2) 6_656 ? S3 Pb2 2.739(2) 6_666 ? S3 Pb1 2.752(3) 1_655 ? S3 Pb2 2.840(4) 2_665 ? S4 Bi2 2.733(2) 1_545 ? S5 Bi3 2.685(3) 6_656 ? S5 Pb1 2.904(2) 6_656 ? S5 Pb1 2.904(2) 6_646 ? S5 Ag1 2.95(4) 6_656 ? S5 Ag1 2.95(4) 6_646 ? S5 Pb4 3.015(2) 1_545 ? S6 Bi4 2.6958(19) 1_565 ? S7 Bi3 2.838(2) 1_565 ? S7 Bi4 3.040(2) 1_565 ? S8 Ag1 2.84(4) 1_545 ? S8 Pb1 2.900(2) 1_545 ? S9 Bi1 2.600(3) 2_564 ? S9 Pb3 2.990(2) 1_545 ? S9 Pb4 3.021(2) 1_545 ? S10 Bi1 2.800(2) 2_564 ? S10 Bi1 2.800(2) 2_574 ? S10 Bi3 3.063(2) 6_666 ? S10 Bi3 3.063(2) 6_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 S9 Bi1 S10 88.72(8) 2_565 2_565 ? S9 Bi1 S10 88.72(8) 2_565 2_575 ? S10 Bi1 S10 92.81(9) 2_565 2_575 ? S9 Bi1 S2 89.87(7) 2_565 1_566 ? S10 Bi1 S2 178.31(8) 2_565 1_566 ? S10 Bi1 S2 88.09(6) 2_575 1_566 ? S9 Bi1 S2 89.87(7) 2_565 1_556 ? S10 Bi1 S2 88.09(6) 2_565 1_556 ? S10 Bi1 S2 178.31(8) 2_575 1_556 ? S2 Bi1 S2 90.98(9) 1_566 1_556 ? S1 Bi2 S4 94.74(8) 2_564 1_565 ? S1 Bi2 S4 94.74(8) 2_564 . ? S4 Bi2 S4 95.82(9) 1_565 . ? S1 Bi2 S2 88.42(8) 2_564 . ? S4 Bi2 S2 174.31(7) 1_565 . ? S4 Bi2 S2 88.62(6) . . ? S1 Bi2 S2 88.42(8) 2_564 1_565 ? S4 Bi2 S2 88.62(6) 1_565 1_565 ? S4 Bi2 S2 174.31(7) . 1_565 ? S2 Bi2 S2 86.73(8) . 1_565 ? S1 Bi2 S6 179.25(9) 2_564 . ? S4 Bi2 S6 84.76(7) 1_565 . ? S4 Bi2 S6 84.76(7) . . ? S2 Bi2 S6 92.13(7) . . ? S2 Bi2 S6 92.13(7) 1_565 . ? S5 Bi3 S7 91.59(8) 6_556 1_545 ? S5 Bi3 S7 91.59(8) 6_556 . ? S7 Bi3 S7 91.22(8) 1_545 . ? S5 Bi3 S10 80.82(7) 6_556 6_546 ? S7 Bi3 S10 92.47(6) 1_545 6_546 ? S7 Bi3 S10 171.64(8) . 6_546 ? S5 Bi3 S10 80.82(7) 6_556 6_556 ? S7 Bi3 S10 171.64(8) 1_545 6_556 ? S7 Bi3 S10 92.47(6) . 6_556 ? S10 Bi3 S10 82.92(8) 6_546 6_556 ? S8 Bi4 S6 89.39(8) . 1_545 ? S8 Bi4 S6 89.39(8) . . ? S6 Bi4 S6 97.57(9) 1_545 . ? S8 Bi4 S7 91.67(7) . . ? S6 Bi4 S7 172.99(6) 1_545 . ? S6 Bi4 S7 89.36(6) . . ? S8 Bi4 S7 91.67(7) . 1_545 ? S6 Bi4 S7 89.36(6) 1_545 1_545 ? S6 Bi4 S7 172.99(6) . 1_545 ? S7 Bi4 S7 83.68(7) . 1_545 ? S3 Pb1 S8 93.09(8) 1_455 1_565 ? S3 Pb1 S8 93.09(8) 1_455 . ? S8 Pb1 S8 88.72(9) 1_565 . ? S3 Pb1 S5 96.97(8) 1_455 6_556 ? S8 Pb1 S5 169.94(9) 1_565 6_556 ? S8 Pb1 S5 90.46(6) . 6_556 ? S3 Pb1 S5 96.97(8) 1_455 6_566 ? S8 Pb1 S5 90.45(6) 1_565 6_566 ? S8 Pb1 S5 169.94(9) . 6_566 ? S5 Pb1 S5 88.60(9) 6_556 6_566 ? S3 Pb1 S7 178.85(11) 1_455 . ? S8 Pb1 S7 86.09(7) 1_565 . ? S8 Pb1 S7 86.09(7) . . ? S5 Pb1 S7 83.85(8) 6_556 . ? S5 Pb1 S7 83.85(8) 6_566 . ? S7 Ag1 S8 92.6(11) . 1_565 ? S7 Ag1 S8 92.6(11) . . ? S8 Ag1 S8 91.3(15) 1_565 . ? S7 Ag1 S5 87.9(12) . 6_556 ? S8 Ag1 S5 177.8(14) 1_565 6_556 ? S8 Ag1 S5 90.86(8) . 6_556 ? S7 Ag1 S5 87.9(12) . 6_566 ? S8 Ag1 S5 90.86(8) 1_565 6_566 ? S8 Ag1 S5 177.8(14) . 6_566 ? S5 Ag1 S5 87.0(14) 6_556 6_566 ? Ag2 Pb2 Cu1 171.0(3) 1_554 . ? Ag2 Pb2 S3 124.39(12) 1_554 6_556 ? Cu1 Pb2 S3 59.96(13) . 6_556 ? Ag2 Pb2 S3 124.39(12) 1_554 6_546 ? Cu1 Pb2 S3 59.96(13) . 6_546 ? S3 Pb2 S3 95.55(11) 6_556 6_546 ? Ag2 Pb2 S3 55.2(2) 1_554 2_664 ? Cu1 Pb2 S3 133.9(2) . 2_664 ? S3 Pb2 S3 91.36(9) 6_556 2_664 ? S3 Pb2 S3 91.36(9) 6_546 2_664 ? Ag2 Pb2 S4 120.8(2) 1_554 . ? Cu1 Pb2 S4 50.2(2) . . ? S3 Pb2 S4 91.36(9) 6_556 . ? S3 Pb2 S4 91.36(9) 6_546 . ? S3 Pb2 S4 175.95(9) 2_664 . ? Ag2 Pb2 S1 54.69(13) 1_554 2_554 ? Cu1 Pb2 S1 120.29(14) . 2_554 ? S3 Pb2 S1 175.73(8) 6_556 2_554 ? S3 Pb2 S1 87.95(7) 6_546 2_554 ? S3 Pb2 S1 91.00(8) 2_664 2_554 ? S4 Pb2 S1 86.10(7) . 2_554 ? Ag2 Pb2 S1 54.69(13) 1_554 2_564 ? Cu1 Pb2 S1 120.29(14) . 2_564 ? S3 Pb2 S1 87.95(7) 6_556 2_564 ? S3 Pb2 S1 175.73(8) 6_546 2_564 ? S3 Pb2 S1 91.00(8) 2_664 2_564 ? S4 Pb2 S1 86.10(7) . 2_564 ? S1 Pb2 S1 88.45(9) 2_554 2_564 ? S9 Pb3 S9 85.41(8) 1_565 . ? S9 Pb3 S6 71.32(7) 1_565 . ? S9 Pb3 S6 71.32(7) . . ? S9 Pb3 Ag2 134.01(5) 1_565 2_564 ? S9 Pb3 Ag2 134.01(5) . 2_564 ? S6 Pb3 Ag2 134.86(10) . 2_564 ? S10 Pb4 S5 78.43(7) . 1_565 ? S10 Pb4 S5 78.43(7) . . ? S5 Pb4 S5 84.55(8) 1_565 . ? S10 Pb4 S9 79.37(7) . . ? S5 Pb4 S9 157.81(8) 1_565 . ? S5 Pb4 S9 91.31(6) . . ? S10 Pb4 S9 79.37(7) . 1_565 ? S5 Pb4 S9 91.31(6) 1_565 1_565 ? S5 Pb4 S9 157.81(8) . 1_565 ? S9 Pb4 S9 84.33(8) . 1_565 ? Pb2 Ag2 S3 98.6(3) 1_556 2_665 ? Pb2 Ag2 S1 99.87(19) 1_556 2 ? S3 Ag2 S1 118.67(13) 2_665 2 ? Pb2 Ag2 S1 99.87(19) 1_556 2_565 ? S3 Ag2 S1 118.67(13) 2_665 2_565 ? S1 Ag2 S1 114.7(2) 2 2_565 ? Pb2 Ag2 Cu1 4.98(17) 1_556 1_556 ? S3 Ag2 Cu1 103.6(2) 2_665 1_556 ? S1 Ag2 Cu1 97.26(16) 2 1_556 ? S1 Ag2 Cu1 97.26(16) 2_565 1_556 ? Pb2 Ag2 Pb3 142.2(3) 1_556 2_565 ? S3 Ag2 Pb3 119.1(2) 2_665 2_565 ? S1 Ag2 Pb3 63.33(13) 2 2_565 ? S1 Ag2 Pb3 63.33(13) 2_565 2_565 ? Cu1 Ag2 Pb3 137.2(2) 1_556 2_565 ? Pb2 Cu1 S4 96.9(3) . . ? Pb2 Cu1 S3 85.5(2) . 6_556 ? S4 Cu1 S3 121.47(14) . 6_556 ? Pb2 Cu1 S3 85.5(2) . 6_546 ? S4 Cu1 S3 121.47(14) . 6_546 ? S3 Cu1 S3 117.0(3) 6_556 6_546 ? Pb2 Cu1 Ag2 4.05(14) . 1_554 ? S4 Cu1 Ag2 92.9(2) . 1_554 ? S3 Cu1 Ag2 87.6(2) 6_556 1_554 ? S3 Cu1 Ag2 87.6(2) 6_546 1_554 ? Ag2 S1 Ag2 114.7(2) 2_554 2_564 ? Ag2 S1 Bi2 108.17(14) 2_554 2_565 ? Ag2 S1 Bi2 108.17(14) 2_564 2_565 ? Ag2 S1 Pb2 25.44(12) 2_554 2 ? Ag2 S1 Pb2 105.76(15) 2_564 2 ? Bi2 S1 Pb2 90.07(7) 2_565 2 ? Ag2 S1 Pb2 105.76(15) 2_554 2_565 ? Ag2 S1 Pb2 25.44(12) 2_564 2_565 ? Bi2 S1 Pb2 90.07(7) 2_565 2_565 ? Pb2 S1 Pb2 88.45(9) 2 2_565 ? Bi1 S2 Bi1 90.98(9) 1_544 1_554 ? Bi1 S2 Bi2 174.25(11) 1_544 . ? Bi1 S2 Bi2 90.895(17) 1_554 . ? Bi1 S2 Bi2 90.894(17) 1_544 1_545 ? Bi1 S2 Bi2 174.25(11) 1_554 1_545 ? Bi2 S2 Bi2 86.73(8) . 1_545 ? Ag2 S3 Cu1 121.06(15) 2_664 6_656 ? Ag2 S3 Cu1 121.06(15) 2_664 6_666 ? Cu1 S3 Cu1 117.0(3) 6_656 6_666 ? Ag2 S3 Pb2 105.97(12) 2_664 6_656 ? Cu1 S3 Pb2 34.59(16) 6_656 6_656 ? Cu1 S3 Pb2 116.09(18) 6_666 6_656 ? Ag2 S3 Pb2 105.97(12) 2_664 6_666 ? Cu1 S3 Pb2 116.09(18) 6_656 6_666 ? Cu1 S3 Pb2 34.59(16) 6_666 6_666 ? Pb2 S3 Pb2 95.55(11) 6_656 6_666 ? Ag2 S3 Pb1 99.39(18) 2_664 1_655 ? Cu1 S3 Pb1 89.77(18) 6_656 1_655 ? Cu1 S3 Pb1 89.77(18) 6_666 1_655 ? Pb2 S3 Pb1 124.06(8) 6_656 1_655 ? Pb2 S3 Pb1 124.06(8) 6_666 1_655 ? Ag2 S3 Pb2 26.19(13) 2_664 2_665 ? Cu1 S3 Pb2 115.28(17) 6_656 2_665 ? Cu1 S3 Pb2 115.28(17) 6_666 2_665 ? Pb2 S3 Pb2 88.64(9) 6_656 2_665 ? Pb2 S3 Pb2 88.64(9) 6_666 2_665 ? Pb1 S3 Pb2 125.58(13) 1_655 2_665 ? Cu1 S4 Bi2 110.31(13) . 1_545 ? Cu1 S4 Bi2 110.31(13) . . ? Bi2 S4 Bi2 95.82(9) 1_545 . ? Cu1 S4 Pb2 32.91(17) . . ? Bi2 S4 Pb2 88.85(7) 1_545 . ? Bi2 S4 Pb2 88.85(7) . . ? Bi3 S5 Pb1 95.10(8) 6_656 6_656 ? Bi3 S5 Pb1 95.10(8) 6_656 6_646 ? Pb1 S5 Pb1 88.60(9) 6_656 6_646 ? Bi3 S5 Ag1 89.8(8) 6_656 6_656 ? Pb1 S5 Ag1 5.4(8) 6_656 6_656 ? Pb1 S5 Ag1 88.0(7) 6_646 6_656 ? Bi3 S5 Ag1 89.8(8) 6_656 6_646 ? Pb1 S5 Ag1 88.0(7) 6_656 6_646 ? Pb1 S5 Ag1 5.4(8) 6_646 6_646 ? Ag1 S5 Ag1 87.0(14) 6_656 6_646 ? Bi3 S5 Pb4 103.33(8) 6_656 . ? Pb1 S5 Pb4 90.51(3) 6_656 . ? Pb1 S5 Pb4 161.55(11) 6_646 . ? Ag1 S5 Pb4 92.8(7) 6_656 . ? Ag1 S5 Pb4 166.9(8) 6_646 . ? Bi3 S5 Pb4 103.33(8) 6_656 1_545 ? Pb1 S5 Pb4 161.55(11) 6_656 1_545 ? Pb1 S5 Pb4 90.51(3) 6_646 1_545 ? Ag1 S5 Pb4 166.9(8) 6_656 1_545 ? Ag1 S5 Pb4 92.8(7) 6_646 1_545 ? Pb4 S5 Pb4 84.55(8) . 1_545 ? Bi4 S6 Bi4 97.57(9) . 1_565 ? Bi4 S6 Bi2 92.61(7) . . ? Bi4 S6 Bi2 92.61(7) 1_565 . ? Bi4 S6 Pb3 98.42(7) . . ? Bi4 S6 Pb3 98.42(7) 1_565 . ? Bi2 S6 Pb3 163.21(11) . . ? Ag1 S7 Bi3 90.6(8) . . ? Ag1 S7 Bi3 90.6(8) . 1_565 ? Bi3 S7 Bi3 91.22(8) . 1_565 ? Ag1 S7 Pb1 1.7(11) . . ? Bi3 S7 Pb1 89.45(7) . . ? Bi3 S7 Pb1 89.45(7) 1_565 . ? Ag1 S7 Bi4 84.0(8) . 1_565 ? Bi3 S7 Bi4 173.59(10) . 1_565 ? Bi3 S7 Bi4 92.317(18) 1_565 1_565 ? Pb1 S7 Bi4 85.24(7) . 1_565 ? Ag1 S7 Bi4 84.0(8) . . ? Bi3 S7 Bi4 92.317(18) . . ? Bi3 S7 Bi4 173.59(10) 1_565 . ? Pb1 S7 Bi4 85.24(7) . . ? Bi4 S7 Bi4 83.68(7) 1_565 . ? Bi4 S8 Ag1 91.5(8) . 1_545 ? Bi4 S8 Ag1 91.5(8) . . ? Ag1 S8 Ag1 91.3(15) 1_545 . ? Bi4 S8 Pb1 96.86(8) . . ? Ag1 S8 Pb1 90.3(7) 1_545 . ? Ag1 S8 Pb1 5.5(8) . . ? Bi4 S8 Pb1 96.86(8) . 1_545 ? Ag1 S8 Pb1 5.5(8) 1_545 1_545 ? Ag1 S8 Pb1 90.3(7) . 1_545 ? Pb1 S8 Pb1 88.72(9) . 1_545 ? Bi1 S9 Pb3 101.35(7) 2_564 . ? Bi1 S9 Pb3 101.35(7) 2_564 1_545 ? Pb3 S9 Pb3 85.41(8) . 1_545 ? Bi1 S9 Pb4 96.50(7) 2_564 1_545 ? Pb3 S9 Pb4 162.10(10) . 1_545 ? Pb3 S9 Pb4 92.35(2) 1_545 1_545 ? Bi1 S9 Pb4 96.50(7) 2_564 . ? Pb3 S9 Pb4 92.35(2) . . ? Pb3 S9 Pb4 162.10(10) 1_545 . ? Pb4 S9 Pb4 84.33(7) 1_545 . ? Bi1 S10 Bi1 92.81(9) 2_564 2_574 ? Bi1 S10 Pb4 95.15(8) 2_564 . ? Bi1 S10 Pb4 95.15(8) 2_574 . ? Bi1 S10 Bi3 166.61(11) 2_564 6_666 ? Bi1 S10 Bi3 90.79(2) 2_574 6_666 ? Pb4 S10 Bi3 97.37(7) . 6_666 ? Bi1 S10 Bi3 90.79(2) 2_564 6_656 ? Bi1 S10 Bi3 166.61(11) 2_574 6_656 ? Pb4 S10 Bi3 97.37(7) . 6_656 ? Bi3 S10 Bi3 82.92(8) 6_666 6_656 ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 3.363 _refine_diff_density_min -2.056 _refine_diff_density_rms 0.579