data_[As4Pt4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.1862]
_cell_length_b [6.1862]
_cell_length_c [6.1862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [AsPtSe]
_chemical_formula_sum '[As4 Pt4 Se4]'
_cell_volume [236.7369]
_cell_formula_units_Z [4]
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
[
  As  As0  4  0.1176  0.8824  0.3824  1.0
  Pt  Pt1  4  0.0085  0.0085  0.0085  1.0
  Se  Se2  4  0.1161  0.6161  0.8839  1.0
]