data_[Pt12S18]
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 [R-3m]
_cell_length_a [3.6048]
_cell_length_b [3.6048]
_cell_length_c [52.7883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pt2S3]
_chemical_formula_sum '[Pt12 S18]'
_cell_volume [594.0716]
_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  6  0.0000  0.0000  0.3501  1.0
  Pt  Pt1  6  0.0000  0.0000  0.4460  1.0
  S  S2  6  0.0000  0.0000  0.0364  1.0
  S  S3  6  0.0000  0.0000  0.1357  1.0
  S  S4  6  0.0000  0.0000  0.2437  1.0
]