data_[Nb6H1N1]
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 [P-1]
_cell_length_a [4.9425]
_cell_length_b [5.4224]
_cell_length_c [5.6714]
_cell_angle_alpha [64.6791]
_cell_angle_beta [66.7790]
_cell_angle_gamma [64.0358]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb6HN]
_chemical_formula_sum '[Nb6 H1 N1]'
_cell_volume [119.4481]
_cell_formula_units_Z [1]
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  2  0.0052  0.7599  0.7573  1.0
  Nb  Nb1  2  0.3035  0.6007  0.2269  1.0
  Nb  Nb2  2  0.3834  0.1027  0.7144  1.0
  H  H3  1  0.5000  0.5000  0.5000  1.0
  N  N4  1  0.0000  0.0000  0.0000  1.0
]