data_[Pr4Au4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.2376]
_cell_length_b [7.2855]
_cell_length_c [7.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PrAuS2]
_chemical_formula_sum '[Pr4 Au4 S8]'
_cell_volume [361.8361]
_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
[
  Pr  Pr0  4  0.1622  0.0346  0.7500  1.0
  Au  Au1  4  0.4951  0.7500  0.0000  1.0
  S  S2  4  0.0723  0.7500  0.0000  1.0
  S  S3  4  0.3845  0.0979  0.2500  1.0
]