data_[Nb4Ni8H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1094]
_cell_length_b [2.9350]
_cell_length_c [9.3779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbNi2H3]
_chemical_formula_sum '[Nb4 Ni8 H12]'
_cell_volume [195.6802]
_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  0.1743  0.7500  0.0904  1
  Ni  Ni1  4  0.0854  0.7500  0.3947  1
  Ni  Ni2  4  0.1515  0.7500  0.7873  1
  H  H3  4  0.0058  0.7500  0.9248  1
  H  H4  4  0.0651  0.2500  0.7402  1
  H  H5  4  0.0942  0.2500  0.4764  1
]