data_global _chemical_name_mineral 'Chalcopyrite' loop_ _publ_author_name 'Knight K S' 'Marshall W G' 'Zochowski S W' _journal_name_full 'The Canadian Mineralogist' _journal_volume 49 _journal_year 2011 _journal_page_first 1015 _journal_page_last 1034 _publ_section_title ; The low-temperature and high-pressure thermoelastic and structural properties of chalcopyrite, CuFeS2 T = 300 K ; _database_code_amcsd 0018622 _chemical_compound_source 'Palabora mine, South Africa' _chemical_formula_sum 'Cu Fe S2' _cell_length_a 5.2900 _cell_length_b 5.2900 _cell_length_c 10.4217 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 291.642 _exptl_crystal_density_diffrn 4.180 _symmetry_space_group_name_H-M 'I -4 2 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-y,-x,3/4+z' '-y,1/2-x,1/4+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,1/2+y,1/4-z' '1/2-x,+y,3/4-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '1/2+y,x,3/4+z' '+y,1/2+x,1/4+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'x,1/2-y,1/4-z' '1/2+x,-y,3/4-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu 0.00000 0.00000 0.00000 0.01610 Fe 0.00000 0.00000 0.50000 0.00970 S 0.26040 0.25000 0.12500 0.00840