data_[Pt6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pt  2.2800  1.3500  0.8050
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [17.6916]
_cell_length_b [17.6916]
_cell_length_c [7.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [PtS]
_chemical_formula_sum '[Pt6 S6]'
_cell_volume [2060.3378]
_cell_formula_units_Z [6]
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
[
  Pt  Pt0  3  0.0323  0.0703  0.3790  1
  Pt  Pt1  3  0.0985  0.0532  0.0456  1
  S  S2  3  0.1664  0.1319  0.2778  1
  S  S3  3  0.1708  0.0502  0.8133  1
]