data_[Ir2Br6]
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 [P6mm]
_cell_length_a [6.6302]
_cell_length_b [6.6302]
_cell_length_c [18.8470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [IrBr3]
_chemical_formula_sum '[Ir2 Br6]'
_cell_volume [717.5000]
_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  0.3333  0.6667  0.4949  1
  Br  Br1  3  0.0000  0.5000  0.4159  1
  Br  Br2  2  0.3333  0.6667  0.6200  1
  Br  Br3  1  0.0000  0.0000  0.5225  1
]