data_[Nb2H2]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.9925]
_cell_length_b [3.0403]
_cell_length_c [4.9487]
_cell_angle_alpha [89.1451]
_cell_angle_beta [89.6116]
_cell_angle_gamma [70.1865]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbH]
_chemical_formula_sum '[Nb2 H2]'
_cell_volume [42.3526]
_cell_formula_units_Z [2]
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  0.1998  0.1831  0.5177  1.0
  Nb  Nb1  1  0.7075  0.6826  0.0137  1.0
  H  H2  1  0.5652  0.5507  0.6515  1.0
  H  H3  1  0.7102  0.1704  0.2583  1.0
]