data_global _chemical_name_mineral 'Arsenopyrite' loop_ _publ_author_name 'Fuess H' 'Kratz T' 'Topel-Schadt J' 'Miehe G' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 179 _journal_year 1987 _journal_page_first 335 _journal_page_last 346 _publ_section_title ; Crystal structure refinement and electron microscopy of arsenopyrite Note: structure was transformed to this setting from C2_1/d ; _database_code_amcsd 0010967 _chemical_compound_source 'Hakansboda, Sweden' _chemical_formula_sum '(Fe.87 Co.13) (As.91 S1.09)' _cell_length_a 5.741 _cell_length_b 5.649 _cell_length_c 5.756 _cell_angle_alpha 90 _cell_angle_beta 110.588 _cell_angle_gamma 90 _cell_volume 174.750 _exptl_crystal_density_diffrn 6.058 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe 0.27270 -0.00350 0.28110 0.87000 Co 0.27270 -0.00350 0.28110 0.13000 As1 -0.14920 -0.12860 0.13580 0.69000 S1 -0.14920 -0.12860 0.13580 0.31000 S2 0.34430 -0.13090 0.67190 0.78000 As2 0.34430 -0.13090 0.67190 0.22000 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 Fe 0.00987 0.00470 0.01105 -0.00048 0.00657 0.00032 Co 0.00987 0.00470 0.01105 -0.00048 0.00657 0.00032 As1 0.00517 0.00380 0.00708 -0.00015 0.00158 0.00031 S1 0.00517 0.00380 0.00708 -0.00015 0.00158 0.00031 S2 0.00571 0.00410 0.00725 0.00023 0.00123 -0.00056 As2 0.00571 0.00410 0.00725 0.00023 0.00123 -0.00056