data_[Ir4I4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.6712]
_cell_length_b [11.4356]
_cell_length_c [6.9870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [IrIBr2]
_chemical_formula_sum '[Ir4 I4 Br8]'
_cell_volume [532.5344]
_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  0.2495  0.3346  0.4765  1
  I  I1  4  0.4125  0.1731  0.2617  1
  Br  Br2  4  0.0785  0.1823  0.6752  1
  Br  Br3  2  0.1229  0.5000  0.6832  1
  Br  Br4  2  0.3891  0.5000  0.2848  1
]