data_[Ir2Se2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.1581]
_cell_length_b [16.6561]
_cell_length_c [19.1044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [IrSeCl3]
_chemical_formula_sum '[Ir2 Se2 Cl6]'
_cell_volume [1004.9266]
_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  2  0.0000  0.0000  0.5072  1
  Se  Se1  2  0.0000  0.5000  0.6021  1
  Cl  Cl2  4  0.0000  0.1389  0.5017  1
  Cl  Cl3  2  0.0000  0.0000  0.3873  1
]