data_global _chemical_name_mineral 'Cubanite' loop_ _publ_author_name 'Buerger M J' _journal_name_full 'American Mineralogist' _journal_volume 32 _journal_year 1947 _journal_page_first 415 _journal_page_last 425 _publ_section_title ; The crystal structure of cubanite ; _database_code_amcsd 42 _chemical_formula_sum 'Fe2 Cu S3' _cell_length_a 6.463 _cell_length_b 11.117 _cell_length_c 6.234 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 447.908 _exptl_crystal_density_diffrn 4.025 _symmetry_space_group_name_H-M 'P c m n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' '1/2-x,y,1/2+z' '1/2+x,-y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe 0.0833 0.083 0.135 Cu 0.5833 0.25 0.122 S1 0.9167 0.25 0.27 S2 0.4167 0.083 0.265