data_[Ir4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2802]
_cell_length_b [11.7367]
_cell_length_c [6.4952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [IrBr6]
_chemical_formula_sum '[Ir4 Br24]'
_cell_volume [859.9141]
_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  4  0.1061  0.2500  0.5313  1
  Br  Br1  8  0.0400  0.6059  0.5988  1
  Br  Br2  8  0.2424  0.0993  0.6452  1
  Br  Br3  4  0.0054  0.2500  0.8671  1
  Br  Br4  4  0.2056  0.2500  0.1914  1
]