data_[Ba16Nb8N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.1756]
_cell_length_b [11.8405]
_cell_length_c [13.2702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2NbN3]
_chemical_formula_sum '[Ba16 Nb8 N24]'
_cell_volume [969.9554]
_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  0.2418  0.8860  0.9234  1
  Ba  Ba1  8  0.2444  0.1996  0.8557  1
  Nb  Nb2  8  0.2376  0.4991  0.3340  1
  N  N3  8  0.1856  0.6574  0.8696  1
  N  N4  8  0.2234  0.0896  0.0467  1
  N  N5  4  0.0000  0.0094  0.2500  1
  N  N6  4  0.0000  0.4279  0.7500  1
]