data_[Hf24Pt8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Pt  2.2800  1.3500  0.8050
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8997]
_cell_length_b [11.4816]
_cell_length_c [5.7787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf3PtS]
_chemical_formula_sum '[Hf24 Pt8 S8]'
_cell_volume [855.8393]
_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  0.1067  0.0834  0.9045  1
  Hf  Hf1  8  0.1285  0.2176  0.4094  1
  Hf  Hf2  8  0.1716  0.3557  0.9307  1
  Pt  Pt3  8  0.2278  0.4205  0.3790  1
  S  S4  4  0.0000  0.0794  0.2500  1
  S  S5  4  0.0000  0.2655  0.7500  1
]