data_global _chemical_name_mineral 'Haycockite' loop_ _publ_author_name 'Rowland J F' 'Hall S R' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 31 _journal_year 1975 _journal_page_first 2105 _journal_page_last 2112 _publ_section_title ; Haycockite, Cu4Fe5S8: a superstructure in the chalcopyrite series ; _database_code_amcsd 0009539 _chemical_compound_source 'Lydenburg District, Transvaal, South Africa' _chemical_formula_sum 'Cu4 Fe5 S8' _cell_length_a 10.705 _cell_length_b 10.734 _cell_length_c 31.630 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3634.523 _exptl_crystal_density_diffrn 4.331 _symmetry_space_group_name_H-M 'P 2 2 2' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,y,-z' 'x,-y,-z' '-x,-y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 0.25700 0.00000 0.00000 0.02001 Cu2 0.25700 0.50000 0.00000 0.02001 Cu3 0.25000 0.00000 0.50000 0.02001 Cu4 0.24800 0.50000 0.50000 0.02001 Cu5 -0.00500 0.24900 0.16400 0.02368 Cu6 0.48900 0.25000 0.16300 0.02368 Cu7 0.00200 0.24900 0.33600 0.02368 Cu8 0.49800 0.25000 0.33600 0.02368 Cu9 0.25200 0.24500 0.08600 0.02128 Cu10 0.24600 0.74800 0.08600 0.02128 Cu11 0.24900 0.25100 0.41400 0.02128 Cu12 0.25100 0.75100 0.41500 0.02128 Cu13 0.00000 0.00000 0.25000 0.01925 Cu14 0.50000 0.00000 0.25000 0.01925 Cu15 0.00000 0.50000 0.25000 0.01925 Cu16 0.50000 0.50000 0.25000 0.01925 Fe1 0.00000 0.25500 0.00000 0.01127 Fe2 0.50000 0.25900 0.00000 0.01127 Fe3 0.00000 0.24700 0.50000 0.01127 Fe4 0.50000 0.25200 0.50000 0.01127 Fe5 0.25100 -0.00100 0.16500 0.00925 Fe6 0.24800 0.48800 0.16600 0.00925 Fe7 0.25100 -0.00200 0.33500 0.00925 Fe8 0.24900 0.49900 0.33400 0.00925 Fe9 0.00000 0.00000 0.08600 0.01102 Fe10 0.50000 0.00000 0.08600 0.01102 Fe11 0.00000 0.50000 0.08600 0.01102 Fe12 0.50000 0.50000 0.08600 0.01102 Fe13 0.00000 0.00000 0.41400 0.01102 Fe14 0.50000 0.00000 0.41400 0.01102 Fe15 0.00000 0.50000 0.41400 0.01102 Fe16 0.50000 0.50000 0.41400 0.01102 Fe17 0.25100 0.24900 0.25000 0.00899 Fe18 0.25000 0.75000 0.25000 0.00899 Fe19 0.25100 -0.00100 0.25000 0.01026 Fe20 0.24900 0.50000 0.25000 0.01026 Fe21 0.00000 0.00000 0.00000 0.01570 Fe22 0.50000 0.50000 0.00000 0.01570 Fe23 0.50000 0.00000 0.50000 0.01570 Fe24 0.00000 0.50000 0.50000 0.01570 S1 0.11900 0.12700 0.04200 0.01267 S2 0.38000 0.87000 0.04200 0.01267 S3 0.12300 0.62800 0.04200 0.01267 S4 0.37900 0.37300 0.04200 0.01267 S5 0.12400 0.86900 0.45800 0.01267 S6 0.37500 0.13200 0.45800 0.01267 S7 0.12600 0.36900 0.45800 0.01267 S8 0.37600 0.63000 0.45800 0.01267 S9 0.12800 0.87600 0.12500 0.01267 S10 0.37100 0.12400 0.12500 0.01469 S11 0.12900 0.37600 0.12500 0.01469 S12 0.37300 0.62300 0.12500 0.01469 S13 0.12800 0.12200 0.37500 0.01469 S14 0.37400 0.87400 0.37500 0.01469 S15 0.12800 0.62400 0.37500 0.01469 S16 0.37200 0.37700 0.37500 0.01469 S17 0.12600 0.12200 0.20800 0.01102 S18 0.37800 0.87600 0.20800 0.01102 S19 0.12300 0.62300 0.20800 0.01102 S20 0.37300 0.38000 0.20800 0.01102 S21 0.12600 0.87500 0.29200 0.01102 S22 0.37600 0.12400 0.29200 0.01102 S23 0.12600 0.37700 0.29200 0.01102 S24 0.37400 0.62500 0.29200 0.01102