data_[Pt1Se1S4]
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 [P-1]
_cell_length_a [5.6965]
_cell_length_b [5.6997]
_cell_length_c [5.7087]
_cell_angle_alpha [63.8766]
_cell_angle_beta [84.9633]
_cell_angle_gamma [76.4937]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PtSeS4]
_chemical_formula_sum '[Pt1 Se1 S4]'
_cell_volume [161.7915]
_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  0.0000  0.5000  0.5000  1
  Se  Se1  1  0.5000  0.0000  0.5000  1
  S  S2  2  0.0733  0.0301  0.6465  1
  S  S3  2  0.3998  0.4964  0.3540  1
]