data_global _chemical_name_mineral 'Pyrrhotite' loop_ _publ_author_name 'Tokonami M' 'Nishiguchi K' 'Morimoto N' _journal_name_full 'American Mineralogist' _journal_volume 57 _journal_year 1972 _journal_page_first 1066 _journal_page_last 1080 _publ_section_title ; Crystal structure of a monoclinic pyrrhotite (Fe7S8) ; _database_code_amcsd 0000288 _chemical_formula_sum 'Fe7 S8' _cell_length_a 11.902 _cell_length_b 6.859 _cell_length_c 22.787 _cell_angle_alpha 90 _cell_angle_beta 90.43 _cell_angle_gamma 90 _cell_volume 1860.183 _exptl_crystal_density_diffrn 4.624 _symmetry_space_group_name_H-M 'F 1 2/d 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '1/4+x,-y,1/4+z' '1/4+x,1/2-y,3/4+z' '3/4+x,-y,3/4+z' '3/4+x,1/2-y,1/4+z' '3/4-x,y,3/4-z' '3/4-x,1/2+y,1/4-z' '1/4-x,y,1/4-z' '1/4-x,1/2+y,3/4-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' '-x,-y,-z' '-x,1/2-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 Fe1 0.38090 0.35000 -0.00630 0.01191 Fe2 0.38160 0.36600 0.12340 0.01127 Fe3 0.35870 0.39750 0.25010 0.00950 Fe4 0.37500 0.35280 0.37500 0.01786 S1 0.20610 0.36600 -0.06180 0.00988 S2 0.54180 0.38330 0.05980 0.00773 S3 0.20960 0.38580 0.18050 0.00633 S4 0.54280 0.36450 0.30870 0.00823