data_[Pb4Au8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.8275]
_cell_length_b [8.1471]
_cell_length_c [6.6346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PbAu2S3]
_chemical_formula_sum '[Pb4 Au8 S12]'
_cell_volume [747.4140]
_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
[
  Pb  Pb0  4  0.0000  0.3446  0.6004  1
  Au  Au1  8  0.1483  0.0034  0.9189  1
  S  S2  8  0.1630  0.1961  0.6659  1
  S  S3  4  0.0000  0.3585  0.2130  1
]