data_global _chemical_name_mineral 'Wittichenite' loop_ _publ_author_name 'Kocman V' 'Nuffield E W' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 29 _journal_year 1973 _journal_page_first 2528 _journal_page_last 2535 _publ_section_title ; The crystal structure of wittichenite, Cu3BiS3 ; _database_code_amcsd 0009490 _chemical_compound_source 'Daniel Mine, Wittichen, Baden, Germany' _chemical_formula_sum 'Cu3 Bi S3' _cell_length_a 7.723 _cell_length_b 10.395 _cell_length_c 6.716 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 539.164 _exptl_crystal_density_diffrn 6.108 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-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 Cu1 0.35179 0.40167 0.13762 0.02660 Cu2 0.19037 0.10470 0.07838 0.03483 Cu3 0.05727 0.46445 -0.02628 0.02368 Bi 0.19716 -0.24401 0.12860 0.01570 S1 -0.44584 0.24619 0.10918 0.01672 S2 -0.31767 0.43669 -0.40779 0.01862 S3 -0.32136 0.06949 -0.41380 0.01887 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 Cu1 0.02574 0.03772 0.02443 0.01407 0.00058 0.00145 Cu2 0.07352 0.03941 0.02089 0.02400 0.00820 0.00828 Cu3 0.01218 0.02666 0.03546 0.00268 0.00675 -0.00127 Bi 0.00695 0.01719 0.01956 -0.00081 0.00087 -0.00007 S1 0.01308 0.01993 0.01611 0.00033 -0.00431 0.00088 S2 0.00982 0.01850 0.01718 0.00211 0.00021 -0.00127 S3 0.01118 0.01511 0.01430 0.00094 0.00005 -0.00276