data_global
_chemical_name_mineral 'Bornite'
loop_
_publ_author_name
'Koto K'
'Morimoto N'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 31 
_journal_year 1975
_journal_page_first 2268
_journal_page_last 2273
_publ_section_title
;
 Superstructure investigation of bornite, Cu5FeS4, by the modified partial
 Patterson function
;
_database_code_amcsd 0009542
_chemical_compound_source 'Cornwall, England'
_chemical_formula_sum 'S2 (Cu2.5 Fe.5)'
_cell_length_a 10.950
_cell_length_b 21.862
_cell_length_c 10.950
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2621.308
_exptl_crystal_density_diffrn      5.086
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
S1   0.00460  -0.00060   0.25410   1.00000   0.00937
S2   0.00260   0.25050   0.25300   1.00000   0.01646
S3   0.24460   0.12510   0.25740   1.00000   0.01140
S4   0.25180   0.00150   0.50730   1.00000   0.01026
S5   0.00160   0.12710   0.49630   1.00000   0.01368
S6  -0.00660   0.12290  -0.00770   1.00000   0.01115
S7   0.25410   0.12170   0.74750   1.00000   0.01191
S8   0.24520   0.24760   0.49630   1.00000   0.01241
CuM1   0.13310   0.05730   0.36880   0.83333   0.03052
FeM1   0.13310   0.05730   0.36880   0.16667   0.03052
CuM2   0.10530   0.06190   0.62230   0.83333   0.04015
FeM2   0.10530   0.06190   0.62230   0.16667   0.04015
CuM3   0.39120   0.05930   0.37080   0.83333   0.03470
FeM3   0.39120   0.05930   0.37080   0.16667   0.03470
CuM4   0.37660   0.05980   0.63180   0.83333   0.02267
FeM4   0.37660   0.05980   0.63180   0.16667   0.02267
CuM5   0.11920   0.19010   0.37270   0.83333   0.02330
FeM5   0.11920   0.19010   0.37270   0.16667   0.02330
CuM6   0.12480   0.18710   0.64400   0.83333   0.03508
FeM6   0.12480   0.18710   0.64400   0.16667   0.03508
CuM7   0.37770   0.19060   0.35880   0.83333   0.03622
FeM7   0.37770   0.19060   0.35880   0.16667   0.03622
CuM8   0.38040   0.19340   0.61700   0.83333   0.03014
FeM8   0.38040   0.19340   0.61700   0.16667   0.03014
CuM9   0.14420   0.06980   0.89170   0.83333   0.04116
FeM9   0.14420   0.06980   0.89170   0.16667   0.04116
CuM10   0.34240   0.07900   0.09630   0.83333   0.05053
FeM10   0.34240   0.07900   0.09630   0.16667   0.05053
CuM11   0.14090   0.17610   0.10140   0.83333   0.04407
FeM11   0.14090   0.17610   0.10140   0.16667   0.04407
CuM12   0.34950   0.17710   0.89900   0.83333   0.04800
FeM12   0.34950   0.17710   0.89900   0.16667   0.04800