data_global
_chemical_name_mineral 'Cubanite'
loop_
_publ_author_name
'Buerger M J'
_journal_name_full 'American Mineralogist'
_journal_volume 32
_journal_year 1947
_journal_page_first 415
_journal_page_last 425
_publ_section_title
;
 The crystal structure of cubanite
;
_database_code_amcsd 42
_chemical_formula_sum 'Fe2 Cu S3'
_cell_length_a 6.463
_cell_length_b 11.117
_cell_length_c 6.234
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 447.908
_exptl_crystal_density_diffrn  4.025
_symmetry_space_group_name_H-M 'P c m n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+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
Fe   0.0833  0.083  0.135
Cu   0.5833  0.25  0.122
S1   0.9167  0.25  0.27
S2   0.4167  0.083  0.265