data_global
_chemical_name_mineral 'Chalcopyrite'
loop_
_publ_author_name
'Pauling L'
'Brockway L'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 82 
_journal_year 1932
_journal_page_first 188
_journal_page_last 194
_publ_section_title
;
 The Crystal Structure of Chalkopyrite Cu Fe S2
 _cod_database_code 1010940
;
_database_code_amcsd 0017661
_chemical_formula_sum 'Cu Fe S2'
_cell_length_a 5.24
_cell_length_b 5.24
_cell_length_c 10.3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 282.813
_exptl_crystal_density_diffrn      4.310
_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
Cu1   0.00000   0.00000   0.00000
Fe1   0.00000   0.00000   0.50000
S1   0.27000   0.25000   0.12500