data_[Cu6Au2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [19.1635]
_cell_length_b [4.1383]
_cell_length_c [8.5821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Cu3AuS2]
_chemical_formula_sum '[Cu6 Au2 S4]'
_cell_volume [680.6052]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Cu  Cu0  4  0.4085  0.0000  0.5064  1
  Cu  Cu1  2  0.5000  0.0000  0.9776  1
  Au  Au2  2  0.5000  0.0000  0.2771  1
  S  S3  4  0.3914  0.0000  0.0721  1
]