data_[Ir4Se12]
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
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.6961]
_cell_length_b [22.2662]
_cell_length_c [8.1874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [IrSe3]
_chemical_formula_sum '[Ir4 Se12]'
_cell_volume [975.5780]
_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
[
  Ir  Ir0  2  0.0000  0.3992  0.7500  1
  Ir  Ir1  2  0.5000  0.4003  0.7500  1
  Se  Se2  4  0.1209  0.3914  0.4889  1
  Se  Se3  4  0.3398  0.3368  0.9261  1
  Se  Se4  2  0.0000  0.4889  0.2500  1
  Se  Se5  2  0.5000  0.4910  0.2500  1
]