data_[Ti12Nb8H20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.0656]
_cell_length_b [10.8239]
_cell_length_c [5.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ti3Nb2H5]
_chemical_formula_sum '[Ti12 Nb8 H20]'
_cell_volume [410.7437]
_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
[
  Ti  Ti0  8  0.1551  0.4266  0.0000  1
  Ti  Ti1  4  0.0000  0.0000  0.2500  1
  Nb  Nb2  8  0.1899  0.2953  0.5000  1
  H  H3  8  0.0000  0.3167  0.2500  1
  H  H4  8  0.0714  0.1230  0.5000  1
  H  H5  4  0.0000  0.5000  0.2500  1
]