data_[Pt3S3]
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 [P1]
_cell_length_a [4.5707]
_cell_length_b [17.7994]
_cell_length_c [17.7994]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PtS]
_chemical_formula_sum '[Pt3 S3]'
_cell_volume [1254.0628]
_cell_formula_units_Z [3]
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  1  0.2489  0.6520  0.1414  1
  Pt  Pt1  1  0.5002  0.5194  0.0225  1
  Pt  Pt2  1  0.7527  0.6157  0.1653  1
  S  S3  1  0.2395  0.4620  0.8974  1
  S  S4  1  0.4994  0.3546  0.8331  1
  S  S5  1  0.7594  0.3962  0.9403  1
]