data_global
_chemical_name_mineral 'Bornite'
loop_
_publ_author_name
'Tunell G'
'Adams C E'
_journal_name_full 'American Mineralogist'
_journal_volume 34
_journal_year 1949
_journal_page_first 824
_journal_page_last 829
_publ_section_title
;
 On the symmetry and crystal structure of bornite
;
_database_code_amcsd 48
_chemical_formula_sum 'Cu1.25 Fe.25 S'
_cell_length_a 5.47
_cell_length_b 5.47
_cell_length_c 5.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 163.667
_exptl_crystal_density_diffrn  5.092
_symmetry_space_group_name_H-M 'F 2 3'
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'
  '-z,x,-y'
  '-z,1/2+x,1/2-y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2+x,-y'
  'z,-x,-y'
  'z,1/2-x,1/2-y'
  '1/2+z,-x,1/2-y'
  '1/2+z,1/2-x,-y'
  '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'
  '-y,-z,x'
  '-y,1/2-z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2-y,1/2-z,x'
  '-y,z,-x'
  '-y,1/2+z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2-y,1/2+z,-x'
  '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,-y,-z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1   0.25  0.25  0.25  0.833
Cu2   0.75  0.75  0.75  0.417
Fe1   0.25  0.25  0.25  0.167
Fe2   0.75  0.75  0.75  0.083
S   0.0  0.0  0.0  1.0