data_[Ba8Ir8N16]
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 [Cmce]
_cell_length_a [6.1032]
_cell_length_b [13.5266]
_cell_length_c [7.6610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BaIrN2]
_chemical_formula_sum '[Ba8 Ir8 N16]'
_cell_volume [632.4614]
_cell_formula_units_Z [8]
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  0.0000  0.1397  0.4173  1
  Ir  Ir1  8  0.0000  0.0879  0.8659  1
  N  N2  8  0.0000  0.1693  0.0522  1
  N  N3  8  0.2500  0.0355  0.7500  1
]