data_[Ir2Br2N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7161]
_cell_length_b [3.2048]
_cell_length_c [8.9151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [IrBrN]
_chemical_formula_sum '[Ir2 Br2 N2]'
_cell_volume [134.7275]
_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  1  0.4901  0.0000  0.4327  1
  Ir  Ir1  1  0.9792  0.5000  0.2117  1
  Br  Br2  1  0.2027  0.0000  0.0206  1
  Br  Br3  1  0.7008  0.5000  0.6359  1
  N  N4  1  0.2736  0.5000  0.3736  1
  N  N5  1  0.7913  0.0000  0.2946  1
]