data_[Nb12H4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6294]
_cell_length_b [8.1243]
_cell_length_c [5.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nb3HN]
_chemical_formula_sum '[Nb12 H4 N4]'
_cell_volume [250.9764]
_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  8  0.1672  0.5746  0.8452  1
  Nb  Nb1  4  0.0733  0.7500  0.3705  1
  H  H2  4  0.0573  0.2500  0.9703  1
  N  N3  4  0.0000  0.0000  0.5000  1
]