data_[Hf4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.0647]
_cell_length_b [3.8303]
_cell_length_c [7.5118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfAuS3]
_chemical_formula_sum '[Hf4 Au4 S12]'
_cell_volume [550.6205]
_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
[
  Hf  Hf0  4  0.0949  0.0000  0.9389  1
  Au  Au1  4  0.0735  0.5000  0.4428  1
  S  S2  4  0.0358  0.0000  0.2129  1
  S  S3  4  0.1228  0.0000  0.6398  1
  S  S4  4  0.1641  0.5000  0.0685  1
]