data_[Ba20Ir8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [18.1650]
_cell_length_b [8.7553]
_cell_length_c [8.7595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba5(IrI)2]
_chemical_formula_sum '[Ba20 Ir8 I8]'
_cell_volume [1393.1110]
_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
[
  Ba  Ba0  16  0.1097  0.1545  0.3458  1
  Ba  Ba1  4  0.0000  0.0000  0.0000  1
  Ir  Ir2  8  0.0000  0.1454  0.6453  1
  I  I3  8  0.2083  0.0000  0.0000  1
]