data_[Pt6Se6]
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 [Pmn2_1]
_cell_length_a [11.8533]
_cell_length_b [4.3729]
_cell_length_c [4.8141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [PtSe]
_chemical_formula_sum '[Pt6 Se6]'
_cell_volume [249.5335]
_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  4  0.1984  0.1310  0.2864  1
  Pt  Pt1  2  0.0000  0.3364  0.5303  1
  Se  Se2  4  0.1765  0.3498  0.7998  1
  Se  Se3  2  0.0000  0.8382  0.2991  1
]