data_[Cs4Ir2C2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.1499]
_cell_length_b [7.1499]
_cell_length_c [12.2609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2IrCBr6]
_chemical_formula_sum '[Cs4 Ir2 C2 Br12]'
_cell_volume [626.7841]
_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
[
  Cs  Cs0  4  0.0000  0.5000  0.2500  1
  Ir  Ir1  2  0.0000  0.0000  0.0000  1
  C  C2  2  0.0000  0.0000  0.5000  1
  Br  Br3  8  0.2454  0.2454  0.5000  1
  Br  Br4  4  0.0000  0.0000  0.2054  1
]