data_[Nb12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8473]
_cell_length_b [8.3165]
_cell_length_c [19.7521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [96.4078]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbN]
_chemical_formula_sum '[Nb12 N12]'
_cell_volume [1281.0071]
_cell_formula_units_Z [12]
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
[
  Nb  Nb0  1  0.2592  0.0407  0.5277  1
  Nb  Nb1  1  0.2719  0.5471  0.4782  1
  Nb  Nb2  1  0.4018  0.8711  0.4186  1
  Nb  Nb3  1  0.4169  0.3802  0.5764  1
  Nb  Nb4  1  0.4963  0.7544  0.5613  1
  Nb  Nb5  1  0.4978  0.2197  0.4468  1
  Nb  Nb6  1  0.6362  0.6668  0.4206  1
  Nb  Nb7  1  0.6439  0.1614  0.5812  1
  Nb  Nb8  1  0.7588  0.4973  0.5427  1
  Nb  Nb9  1  0.7594  0.9936  0.4578  1
  Nb  Nb10  1  0.9942  0.7694  0.4804  1
  Nb  Nb11  1  0.9993  0.2753  0.5232  1
  N  N12  1  0.0040  0.5174  0.4926  1
  N  N13  1  0.2520  0.7851  0.5177  1
  N  N14  1  0.2539  0.2825  0.4851  1
  N  N15  1  0.5234  0.9969  0.5064  1
  N  N16  1  0.5348  0.4706  0.4793  1
  N  N17  1  0.5360  0.0561  0.3752  1
  N  N18  1  0.5626  0.5691  0.6158  1
  N  N19  1  0.7319  0.7562  0.5146  1
  N  N20  1  0.7503  0.2501  0.4834  1
  N  N21  1  0.8581  0.3127  0.6056  1
  N  N22  1  0.8615  0.8102  0.3966  1
  N  N23  1  0.9957  0.0162  0.5129  1
]