data_global _chemical_name_mineral 'Heyrovskyite' loop_ _publ_author_name 'Pinto D' 'Balic-Zunic T' 'Garavelli A' 'Vurro F' _journal_name_full 'American Mineralogist' _journal_volume 96 _journal_year 2011 _journal_page_first 1120 _journal_page_last 1128 _publ_section_title ; Structure refinement of Ag-free heyrovskyite from Vulcano (Aeolian Islands, Italy) ; _database_code_amcsd 0018391 _chemical_compound_source 'La Fossa crater, Vulcano (Aeolian Islands, Italy)' _chemical_formula_sum 'Pb5.828 Bi2.12 S8.7 Se.3' _cell_length_a 13.7498 _cell_length_b 31.5053 _cell_length_c 4.1475 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1796.662 _exptl_crystal_density_diffrn 7.221 _symmetry_space_group_name_H-M 'B b m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2+z' '-x,1/2+y,z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,-z' '1/2+x,1/2-y,1/2-z' 'x,y,-z' '1/2+x,y,1/2-z' '-x,-y,z' '1/2-x,-y,1/2+z' 'x,1/2-y,z' '1/2+x,1/2-y,1/2+z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2-z' '-x,-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_occupancy _atom_site_U_iso_or_equiv Pb1 0.42053 0.25000 0.00000 1.00000 0.05010 Pb2 0.50000 0.00000 0.00000 0.72000 0.01930 Bi2 0.50000 0.00000 0.00000 0.28000 0.01930 Pb3 0.22858 0.05814 0.00000 0.97400 0.01950 Pb4 0.18197 0.17479 0.50000 0.54000 0.02230 Bi4 0.18197 0.17479 0.50000 0.46000 0.02230 Pb5 0.45567 0.11896 0.50000 0.54000 0.02011 Bi5 0.45567 0.11896 0.50000 0.46000 0.02011 S1 0.04610 0.19549 0.00000 0.91000 0.02500 Se1 0.04610 0.19549 0.00000 0.09000 0.02500 S2 0.08770 0.08542 0.50000 1.00000 0.01800 S3 0.28030 0.25000 0.50000 1.00000 0.02390 S4 0.32540 0.14598 0.00000 0.94000 0.02710 Se4 0.32540 0.14598 0.00000 0.06000 0.02710 S5 0.36140 0.02677 0.50000 1.00000 0.01800 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 0.03660 0.08070 0.03290 0.00000 0.00000 0.00000 Pb2 0.02010 0.02060 0.01730 0.00050 0.00000 0.00000 Bi2 0.02010 0.02060 0.01730 0.00050 0.00000 0.00000 Pb3 0.01950 0.02230 0.01660 0.00090 0.00000 0.00000 Pb4 0.02530 0.02140 0.02030 0.00030 0.00000 0.00000 Bi4 0.02530 0.02140 0.02030 0.00030 0.00000 0.00000 Pb5 0.02070 0.02160 0.01810 -0.00040 0.00000 0.00000 Bi5 0.02070 0.02160 0.01810 -0.00040 0.00000 0.00000 S1 0.02800 0.02200 0.02500 -0.00160 0.00000 0.00000 Se1 0.02800 0.02200 0.02500 -0.00160 0.00000 0.00000 S2 0.02100 0.01730 0.01600 0.00100 0.00000 0.00000 S3 0.02400 0.02300 0.02400 0.00000 0.00000 0.00000 S4 0.02600 0.03700 0.01900 0.00940 0.00000 0.00000 Se4 0.02600 0.03700 0.01900 0.00940 0.00000 0.00000 S5 0.01500 0.02510 0.01330 0.00010 0.00000 0.00000