data_[Pt2Se3S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.2360]
_cell_length_b [3.5863]
_cell_length_c [11.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Pt2Se3S]
_chemical_formula_sum '[Pt2 Se3 S1]'
_cell_volume [244.1997]
_cell_formula_units_Z [1]
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  0.4340  0.0000  0.9954  1
  Pt  Pt1  1  0.9130  0.5000  0.9962  1
  Se  Se2  1  0.1862  0.5000  0.8627  1
  Se  Se3  1  0.3210  0.5000  0.1310  1
  Se  Se4  1  0.8303  0.0000  0.1406  1
  S  S5  1  0.6975  0.0000  0.8741  1
]