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 288 _chemical_formula_sum 'Fe7 S8' _cell_length_a 11.902 _cell_length_b 6.859 _cell_length_c 22.787 _cell_angle_alpha 90.0 _cell_angle_beta 90.43 _cell_angle_gamma 90.0 _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 0.3809 0.35 -0.0063 0.01191 Fe2 0.3816 0.366 0.1234 0.01127 Fe3 0.3587 0.3975 0.2501 0.0095 Fe4 0.375 0.3528 0.375 0.01786 S1 0.2061 0.366 -0.0618 0.00988 S2 0.5418 0.3833 0.0598 0.00773 S3 0.2096 0.3858 0.1805 0.00633 S4 0.5428 0.3645 0.3087 0.00823