data_[Bi4Au4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.2273]
_cell_length_b [7.6185]
_cell_length_c [4.3714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BiAuS2]
_chemical_formula_sum '[Bi4 Au4 S8]'
_cell_volume [430.4590]
_cell_formula_units_Z [4]
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
[
  Bi  Bi0  2  0.0995  0.0000  0.3798  1.0
  Bi  Bi1  2  0.1813  0.5000  0.3427  1.0
  Au  Au2  4  0.4461  0.2439  0.9473  1.0
  S  S3  4  0.2045  0.2417  0.7552  1.0
  S  S4  2  0.4299  0.5000  0.6329  1.0
  S  S5  2  0.4748  0.0000  0.2781  1.0
]