data_[Ir2C1Br1Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3829]
_cell_length_b [3.3829]
_cell_length_c [9.1459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ir2CBrCl]
_chemical_formula_sum '[Ir2 C1 Br1 Cl1]'
_cell_volume [90.6413]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.6094  1
  Ir  Ir1  1  0.6667  0.3333  0.3973  1
  C  C2  1  0.3333  0.6667  0.5042  1
  Br  Br3  1  0.0000  0.0000  0.1892  1
  Cl  Cl4  1  0.6667  0.3333  0.7999  1
]