data_[Ir2I2Br6]
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 [Pmc2_1]
_cell_length_a [19.8042]
_cell_length_b [5.1721]
_cell_length_c [10.4994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [IrIBr3]
_chemical_formula_sum '[Ir2 I2 Br6]'
_cell_volume [1075.4609]
_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  0.5000  0.4214  0.9828  1
  I  I1  2  0.5000  0.3487  0.7271  1
  Br  Br2  4  0.3787  0.3869  0.0008  1
  Br  Br3  2  0.5000  0.0985  0.4327  1
]