data_[Ba16Ir2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9020]
_cell_length_b [10.3822]
_cell_length_c [7.3742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8IrN2]
_chemical_formula_sum '[Ba16 Ir2 N4]'
_cell_volume [1140.8890]
_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
[
  Ba  Ba0  8  0.1061  0.1879  0.7667  1.0
  Ba  Ba1  4  0.1510  0.5000  0.2757  1.0
  Ba  Ba2  4  0.1655  0.0000  0.2814  1.0
  Ir  Ir3  2  0.0000  0.0000  0.0000  1.0
  N  N4  4  0.1931  0.0000  0.6253  1.0
]