data_[Nb8N12]
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 [Pnma]
_cell_length_a [8.3200]
_cell_length_b [3.0202]
_cell_length_c [8.1886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nb2N3]
_chemical_formula_sum '[Nb8 N12]'
_cell_volume [205.7677]
_cell_formula_units_Z [4]
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  4  0.0221  0.7500  0.6872  1.0
  Nb  Nb1  4  0.1949  0.7500  0.0043  1.0
  N  N2  4  0.0456  0.2500  0.8743  1.0
  N  N3  4  0.1213  0.7500  0.4520  1.0
  N  N4  4  0.2215  0.2500  0.2026  1.0
]