data_global _chemical_name_mineral 'Chalcopyrite' loop_ _publ_author_name 'Hall S R' 'Stewart J M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 29 _journal_year 1973 _journal_page_first 579 _journal_page_last 585 _publ_section_title ; The crystal structure refinement of chalcopyrite, CuFeS2 ; _database_code_amcsd 0009476 _chemical_formula_sum 'Cu Fe S2' _cell_length_a 5.289 _cell_length_b 5.289 _cell_length_c 10.423 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 291.568 _exptl_crystal_density_diffrn 4.181 _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 Cu 0.00000 0.00000 0.00000 Fe 0.00000 0.00000 0.50000 S 0.25740 0.25000 0.12500 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 Cu 0.01840 0.01840 0.01970 0.00000 0.00000 0.00000 Fe 0.01170 0.01170 0.01180 0.00000 0.00000 0.00000 S 0.01130 0.01320 0.01360 0.00000 0.00000 0.00140