data_global _amcsd_formula_title 'Cu1.6Pb1.6Bi6.4S12' loop_ _publ_author_name 'Topa D' 'Balic-Zunic T' 'Makovicky E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 38 _journal_year 2000 _journal_page_first 611 _journal_page_last 616 _publ_section_title ; The crystal structure of Cu1.6Pb1.6Bi6.4S12, a new 44.8 Angstrom derivative of the bismuthinite-aikinite solid-solution series ; _database_code_amcsd 0005646 _chemical_formula_sum 'Pb3 Bi13 Cu2.87 S24' _cell_length_a 4.0074 _cell_length_b 44.81 _cell_length_c 11.513 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2067.408 _exptl_crystal_density_diffrn 6.892 _symmetry_space_group_name_H-M 'P m c 21' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,y,z' '-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Pb1 0.00000 0.06361 0.79820 1.00000 ? Pb2 0.50000 0.31075 0.16240 1.00000 ? Pb3 0.50000 0.43703 0.66340 1.00000 ? Bi1 0.50000 0.01584 0.45360 1.00000 ? Bi2 0.00000 0.39060 0.00910 1.00000 ? Bi3 0.00000 0.35861 0.50420 1.00000 ? Bi4 0.00000 0.14475 -0.00090 1.00000 ? Bi5 0.50000 0.22969 0.95900 1.00000 ? Bi6 0.50000 0.48024 0.97140 1.00000 ? Bi7 0.50000 0.07147 0.12930 1.00000 ? Bi8 0.00000 0.30362 0.83180 1.00000 ? Bi9 0.00000 0.44720 0.33490 1.00000 ? Bi10 0.00000 0.10636 0.48790 1.00000 ? Bi11 0.50000 0.26746 0.47060 1.00000 ? Bi12 0.50000 0.17756 0.63740 1.00000 ? Bi13 0.00000 0.19673 0.32080 1.00000 ? Cu1 0.00000 0.00907 0.20040 0.71000 ? Cu2 0.50000 0.38377 0.26090 0.99000 ? Cu3 0.50000 0.36506 -0.23920 0.97000 ? Cu4 0.50000 0.13758 0.23600 0.10000 0.03000 Cu5 0.00000 0.23871 0.70810 0.10000 0.03000 S1 0.00000 0.04743 0.35070 1.00000 ? S2 0.00000 0.03126 0.01710 1.00000 ? S3 0.00000 0.11069 0.19380 1.00000 ? S4 0.50000 0.17390 0.10490 1.00000 ? S5 0.50000 0.09749 0.93090 1.00000 ? S6 0.50000 0.01444 0.75760 1.00000 ? S7 0.50000 0.42267 0.11440 1.00000 ? S8 0.50000 0.34362 0.94380 1.00000 ? S9 0.50000 0.26440 0.76740 1.00000 ? S10 0.00000 0.20123 0.85310 1.00000 ? S11 0.00000 0.27640 0.03280 1.00000 ? S12 0.00000 0.36002 0.20600 1.00000 ? S13 0.50000 0.32776 0.60750 1.00000 ? S14 0.50000 0.40576 0.44090 1.00000 ? S15 0.50000 0.48695 0.27530 1.00000 ? S16 0.00000 0.45007 0.86850 1.00000 ? S17 0.00000 0.47274 0.53860 1.00000 ? S18 0.00000 0.38868 0.70390 1.00000 ? S19 0.50000 0.07648 0.58950 1.00000 ? S20 0.50000 0.15537 0.42780 1.00000 ? S21 0.50000 0.23728 0.27200 1.00000 ? S22 0.00000 0.29897 0.37140 1.00000 ? S23 0.00000 0.21847 0.52900 1.00000 ? S24 0.00000 0.13694 0.69020 1.00000 ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pb1 0.03700 0.03900 0.02500 0.00000 0.00000 -0.00400 Pb2 0.03800 0.03200 0.05100 0.00000 0.00000 -0.00900 Pb3 0.03700 0.04400 0.04200 0.00000 0.00000 0.01300 Bi1 0.02600 0.02800 0.02500 0.00000 0.00000 0.00200 Bi2 0.02900 0.03500 0.02600 0.00000 0.00000 -0.00100 Bi3 0.02800 0.03600 0.03100 0.00000 0.00000 0.00700 Bi4 0.02600 0.02600 0.02800 0.00000 0.00000 -0.00400 Bi5 0.02800 0.02500 0.03100 0.00000 0.00000 -0.00400 Bi6 0.02800 0.03000 0.03600 0.00000 0.00000 0.00000 Bi7 0.03200 0.03300 0.02900 0.00000 0.00000 0.00500 Bi8 0.03400 0.02700 0.04400 0.00000 0.00000 -0.00800 Bi9 0.03600 0.03000 0.02500 0.00000 0.00000 -0.00900 Bi10 0.02700 0.02700 0.02300 0.00000 0.00000 0.00300 Bi11 0.02700 0.03000 0.03600 0.00000 0.00000 0.00400 Bi12 0.03000 0.02800 0.03300 0.00000 0.00000 0.00200 Bi13 0.03200 0.04300 0.03300 0.00000 0.00000 0.00800 Cu1 0.02300 0.01100 0.01700 0.00000 0.00000 0.00300 Cu2 0.04000 0.04200 0.02600 0.00000 0.00000 0.00100 Cu3 0.03600 0.03900 0.02200 0.00000 0.00000 0.00300 S1 0.03600 0.02100 0.02400 0.00000 0.00000 0.00300 S2 0.02100 0.03500 0.02000 0.00000 0.00000 0.01400 S3 0.03500 0.01200 0.01400 0.00000 0.00000 0.00700 S4 0.01600 0.04300 0.04000 0.00000 0.00000 0.01100 S5 0.01800 0.03100 0.03300 0.00000 0.00000 -0.01500 S6 0.02400 0.02500 0.02000 0.00000 0.00000 -0.00100 S7 0.03000 0.02300 0.02200 0.00000 0.00000 0.01000 S8 0.03000 0.02500 0.02200 0.00000 0.00000 -0.00900 S9 0.02500 0.02800 0.02700 0.00000 0.00000 -0.00700 S10 0.03900 0.02600 0.01200 0.00000 0.00000 -0.01100 S11 0.03200 0.02200 0.02200 0.00000 0.00000 0.00600 S12 0.03100 0.02800 0.04100 0.00000 0.00000 0.00800 S13 0.02200 0.02300 0.03000 0.00000 0.00000 0.00100 S14 0.03400 0.02400 0.01500 0.00000 0.00000 0.00800 S15 0.02800 0.02200 0.01900 0.00000 0.00000 0.00700 S16 0.05000 0.01800 0.01400 0.00000 0.00000 -0.01200 S17 0.04200 0.03000 0.01600 0.00000 0.00000 -0.00700 S18 0.04000 0.01100 0.03200 0.00000 0.00000 -0.00800 S19 0.01300 0.02900 0.02400 0.00000 0.00000 0.00200 S20 0.01600 0.02400 0.02700 0.00000 0.00000 0.00000 S21 0.01700 0.02200 0.02000 0.00000 0.00000 0.00500 S22 0.05900 0.02500 0.02300 0.00000 0.00000 -0.00200 S23 0.03600 0.01800 0.02500 0.00000 0.00000 -0.00600 S24 0.02700 0.02000 0.03300 0.00000 0.00000 -0.00700