data_[Al4Au4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.6179]
_cell_length_b [8.9246]
_cell_length_c [6.3048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AlAuS2]
_chemical_formula_sum '[Al4 Au4 S8]'
_cell_volume [362.9215]
_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
[
  Al  Al0  4  0.1566  0.1191  0.2196  1.0
  Au  Au1  4  0.2594  0.4975  0.7043  1.0
  S  S2  4  0.0924  0.1147  0.5191  1.0
  S  S3  4  0.4925  0.1737  0.4285  1.0
]