data_[Ir4Pt4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7106]
_cell_length_b [3.7106]
_cell_length_c [12.6909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ir2Pt2Se]
_chemical_formula_sum '[Ir4 Pt4 Se2]'
_cell_volume [174.7381]
_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
[
  Ir  Ir0  4  0.0000  0.0000  0.4033  1
  Pt  Pt1  4  0.0000  0.5000  0.2500  1
  Se  Se2  2  0.0000  0.0000  0.0000  1
]