data_global _chemical_name_mineral 'Bornite' loop_ _publ_author_name 'Kanazawa Y' 'Koto K' 'Morimoto N' _journal_name_full 'The Canadian Mineralogist' _journal_volume 16 _journal_year 1978 _journal_page_first 397 _journal_page_last 404 _publ_section_title ; Bornite (Cu5FeS4): Stability and crystal structure of the intermediate form Sample: T = 185 degree C ; _database_code_amcsd 0005156 _chemical_formula_sum 'Cu1.25 Fe.25 S' _cell_length_a 10.9806 _cell_length_b 10.9806 _cell_length_c 10.9806 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1323.970 _exptl_crystal_density_diffrn 5.035 _symmetry_space_group_name_H-M 'F m 3 m' 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' 'z,-x,y' 'z,1/2-x,1/2+y' '1/2+z,-x,1/2+y' '1/2+z,1/2-x,y' '-y,z,-x' '-y,1/2+z,1/2-x' '1/2-y,z,1/2-x' '1/2-y,1/2+z,-x' 'x,-y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2+x,1/2-y,z' '-z,x,-y' '-z,1/2+x,1/2-y' '1/2-z,x,1/2-y' '1/2-z,1/2+x,-y' 'y,-z,x' 'y,1/2-z,1/2+x' '1/2+y,-z,1/2+x' '1/2+y,1/2-z,x' '-x,y,-z' '-x,1/2+y,1/2-z' '1/2-x,y,1/2-z' '1/2-x,1/2+y,-z' 'x,-z,-y' 'x,1/2-z,1/2-y' '1/2+x,-z,1/2-y' '1/2+x,1/2-z,-y' '-z,y,x' '-z,1/2+y,1/2+x' '1/2-z,y,1/2+x' '1/2-z,1/2+y,x' 'y,-x,-z' 'y,1/2-x,1/2-z' '1/2+y,-x,1/2-z' '1/2+y,1/2-x,-z' '-x,z,y' '-x,1/2+z,1/2+y' '1/2-x,z,1/2+y' '1/2-x,1/2+z,y' 'z,-y,-x' 'z,1/2-y,1/2-x' '1/2+z,-y,1/2-x' '1/2+z,1/2-y,-x' '-y,x,z' '-y,1/2+x,1/2+z' '1/2-y,x,1/2+z' '1/2-y,1/2+x,z' 'x,z,y' 'x,1/2+z,1/2+y' '1/2+x,z,1/2+y' '1/2+x,1/2+z,y' '-z,-y,-x' '-z,1/2-y,1/2-x' '1/2-z,-y,1/2-x' '1/2-z,1/2-y,-x' 'y,x,z' 'y,1/2+x,1/2+z' '1/2+y,x,1/2+z' '1/2+y,1/2+x,z' '-x,-z,-y' '-x,1/2-z,1/2-y' '1/2-x,-z,1/2-y' '1/2-x,1/2-z,-y' 'z,y,x' 'z,1/2+y,1/2+x' '1/2+z,y,1/2+x' '1/2+z,1/2+y,x' '-y,-x,-z' '-y,1/2-x,1/2-z' '1/2-y,-x,1/2-z' '1/2-y,1/2-x,-z' 'z,x,-y' 'z,1/2+x,1/2-y' '1/2+z,x,1/2-y' '1/2+z,1/2+x,-y' '-y,-z,x' '-y,1/2-z,1/2+x' '1/2-y,-z,1/2+x' '1/2-y,1/2-z,x' 'x,y,-z' 'x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '1/2+x,1/2+y,-z' '-z,-x,y' '-z,1/2-x,1/2+y' '1/2-z,-x,1/2+y' '1/2-z,1/2-x,y' 'y,z,-x' 'y,1/2+z,1/2-x' '1/2+y,z,1/2-x' '1/2+y,1/2+z,-x' '-x,-y,z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '1/2-x,1/2-y,z' '-z,x,y' '-z,1/2+x,1/2+y' '1/2-z,x,1/2+y' '1/2-z,1/2+x,y' 'y,-z,-x' 'y,1/2-z,1/2-x' '1/2+y,-z,1/2-x' '1/2+y,1/2-z,-x' '-x,y,z' '-x,1/2+y,1/2+z' '1/2-x,y,1/2+z' '1/2-x,1/2+y,z' 'z,-x,-y' 'z,1/2-x,1/2-y' '1/2+z,-x,1/2-y' '1/2+z,1/2-x,-y' '-y,z,x' '-y,1/2+z,1/2+x' '1/2-y,z,1/2+x' '1/2-y,1/2+z,x' 'x,-y,-z' 'x,1/2-y,1/2-z' '1/2+x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,z,-y' '-x,1/2+z,1/2-y' '1/2-x,z,1/2-y' '1/2-x,1/2+z,-y' 'z,-y,x' 'z,1/2-y,1/2+x' '1/2+z,-y,1/2+x' '1/2+z,1/2-y,x' '-y,x,-z' '-y,1/2+x,1/2-z' '1/2-y,x,1/2-z' '1/2-y,1/2+x,-z' 'x,-z,y' 'x,1/2-z,1/2+y' '1/2+x,-z,1/2+y' '1/2+x,1/2-z,y' '-z,y,-x' '-z,1/2+y,1/2-x' '1/2-z,y,1/2-x' '1/2-z,1/2+y,-x' 'y,-x,z' 'y,1/2-x,1/2+z' '1/2+y,-x,1/2+z' '1/2+y,1/2-x,z' '-x,-z,y' '-x,1/2-z,1/2+y' '1/2-x,-z,1/2+y' '1/2-x,1/2-z,y' 'z,y,-x' 'z,1/2+y,1/2-x' '1/2+z,y,1/2-x' '1/2+z,1/2+y,-x' '-y,-x,z' '-y,1/2-x,1/2+z' '1/2-y,-x,1/2+z' '1/2-y,1/2-x,z' 'x,z,-y' 'x,1/2+z,1/2-y' '1/2+x,z,1/2-y' '1/2+x,1/2+z,-y' '-z,-y,x' '-z,1/2-y,1/2+x' '1/2-z,-y,1/2+x' '1/2-z,1/2-y,x' 'y,x,-z' 'y,1/2+x,1/2-z' '1/2+y,x,1/2-z' '1/2+y,1/2+x,-z' '-z,-x,-y' '-z,1/2-x,1/2-y' '1/2-z,-x,1/2-y' '1/2-z,1/2-x,-y' 'y,z,x' 'y,1/2+z,1/2+x' '1/2+y,z,1/2+x' '1/2+y,1/2+z,x' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' 'z,x,y' 'z,1/2+x,1/2+y' '1/2+z,x,1/2+y' '1/2+z,1/2+x,y' '-y,-z,-x' '-y,1/2-z,1/2-x' '1/2-y,-z,1/2-x' '1/2-y,1/2-z,-x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv CuM11 0.09090 0.09090 0.09090 0.25000 0.05826 CuM12 0.12950 0.12950 0.10690 0.08333 0.02026 FeM2 0.36140 0.13860 0.11330 0.08333 0.04433 CuM2 0.36140 0.13860 0.11330 0.25000 0.04433 S1 0.25350 0.00000 0.00000 1.00000 0.03040 S2 0.25000 0.25000 0.25000 1.00000 0.03293