data_global _chemical_name_mineral 'Buckhornite' loop_ _publ_author_name 'Effenberger H' 'Culetto F J' 'Topa D' 'Paar W H' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 215 _journal_year 2000 _journal_page_first 10 _journal_page_last 16 _publ_section_title ; The crystal structure of synthetic buckhornite, [Pb2BiS3][AuTe2] ; _database_code_amcsd 0011084 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Au (Pb2 Bi) Te2 S3' _cell_length_a 4.108 _cell_length_b 12.308 _cell_length_c 9.331 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 471.787 _exptl_crystal_density_diffrn 8.248 _symmetry_space_group_name_H-M 'P m m n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '-x,-y,-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 Au 0.25000 0.25000 -0.00450 1.00000 0.02010 PbMe1 0.25000 0.07838 0.31660 0.66667 0.03140 BiMe1 0.25000 0.07838 0.31660 0.33333 0.03140 PbMe2 0.75000 0.25000 0.64820 0.66667 0.02830 BiMe2 0.75000 0.25000 0.64820 0.33333 0.02830 Te 0.75000 0.10710 -0.00750 1.00000 0.02170 S1 0.75000 0.25000 0.36540 1.00000 0.02200 S2 0.75000 0.91230 0.38350 1.00000 0.02000 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 Au 0.01570 0.01950 0.02530 0.00000 0.00000 0.00000 PbMe1 0.02860 0.02770 0.03770 0.00000 0.00000 0.00170 BiMe1 0.02860 0.02770 0.03770 0.00000 0.00000 0.00170 PbMe2 0.02680 0.02660 0.03150 0.00000 0.00000 0.00000 BiMe2 0.02680 0.02660 0.03150 0.00000 0.00000 0.00000 Te 0.01800 0.02210 0.02500 0.00000 0.00000 0.00020 S1 0.02200 0.01700 0.02700 0.00000 0.00000 0.00000 S2 0.01400 0.01900 0.02500 0.00000 0.00000 0.00200