data_global _chemical_name_mineral 'Krupkaite' loop_ _publ_author_name 'Topa D' 'Makovicky E' 'Balic-Zunic T' _journal_name_full 'The Canadian Mineralogist' _journal_volume 40 _journal_year 2002 _journal_page_first 1147 _journal_page_last 1159 _publ_section_title ; The structural role of excess Cu and Pb in gladite and krupkaite based on new refinements of their structure Sample: bd50 ; _database_code_amcsd 0005783 _chemical_formula_sum 'Bi3 Pb Cu S6' _cell_length_a 4.0145 _cell_length_b 11.202 _cell_length_c 11.560 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 519.858 _exptl_crystal_density_diffrn 6.964 _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_U_iso_or_equiv Bi1 0.00000 0.92106 0.42767 0.03230 Bi2 0.50000 0.56344 0.39079 0.03300 Bi3 0.50000 0.21048 0.56429 0.03520 Pb1 0.00000 0.25070 0.23570 0.03810 Cu1 0.00000 0.46120 0.63860 0.03900 S1 0.50000 0.80210 0.53040 0.03100 S2 0.50000 0.11040 0.36290 0.03000 S3 0.50000 0.44470 0.19200 0.03300 S4 0.00000 0.69010 0.28820 0.02900 S5 0.00000 0.37510 0.45630 0.03200 S6 0.00000 0.05310 0.62410 0.02800 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 Bi1 0.03100 0.03300 0.03280 0.00000 0.00000 -0.00380 Bi2 0.03150 0.03790 0.02950 0.00000 0.00000 -0.00150 Bi3 0.03470 0.03770 0.03300 0.00000 0.00000 0.00380 Pb1 0.03940 0.03990 0.03510 0.00000 0.00000 0.00330 Cu1 0.03700 0.04800 0.03200 0.00000 0.00000 0.00300 S1 0.03500 0.02900 0.03000 0.00000 0.00000 -0.00500 S2 0.03000 0.03300 0.02700 0.00000 0.00000 -0.00400 S3 0.04100 0.03400 0.02400 0.00000 0.00000 0.00400 S4 0.03300 0.02800 0.02500 0.00000 0.00000 0.00200 S5 0.03400 0.03600 0.02600 0.00000 0.00000 0.00200 S6 0.02500 0.03100 0.02900 0.00000 0.00000 0.00100