data_[Pt4Se6]
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
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [7.6936]
_cell_length_b [3.7673]
_cell_length_c [19.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Pt2Se3]
_chemical_formula_sum '[Pt4 Se6]'
_cell_volume [577.9371]
_cell_formula_units_Z [2]
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  2  0.3036  0.0010  0.3870  1
  Pt  Pt1  1  0.0000  0.4212  0.5000  1
  Pt  Pt2  1  0.5000  0.8002  0.5000  1
  Se  Se3  2  0.0925  0.4827  0.3761  1
  Se  Se4  2  0.1949  0.9099  0.5429  1
  Se  Se5  2  0.4938  0.4956  0.6125  1
]