data_[Hf24S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [10.7854]
_cell_length_b [10.7854]
_cell_length_c [5.2133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Hf3S]
_chemical_formula_sum '[Hf24 S8]'
_cell_volume [606.4443]
_cell_formula_units_Z [8]
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  8  0.0192  0.6375  0.5186  1.0
  Hf  Hf1  8  0.0873  0.1045  0.7253  1.0
  Hf  Hf2  8  0.1814  0.2148  0.2352  1.0
  S  S3  8  0.0356  0.7109  0.0251  1.0
]