data_[Bi2Au2S4]
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 [Pm]
_cell_length_a [4.3841]
_cell_length_b [7.6481]
_cell_length_c [6.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BiAuS2]
_chemical_formula_sum '[Bi2 Au2 S4]'
_cell_volume [218.0775]
_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
[
  Bi  Bi0  1  0.7618  0.5000  0.6372  1.0
  Bi  Bi1  1  0.8141  0.0000  0.5142  1.0
  Au  Au2  2  0.3661  0.2528  0.1973  1.0
  S  S3  2  0.1822  0.2501  0.7104  1.0
  S  S4  1  0.0523  0.0000  0.1787  1.0
  S  S5  1  0.6890  0.5000  0.2295  1.0
]