data_[Ti16Nb8H32]
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 [Fd-3m]
_cell_length_a [7.9636]
_cell_length_b [7.9636]
_cell_length_c [7.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ti2NbH4]
_chemical_formula_sum '[Ti16 Nb8 H32]'
_cell_volume [505.0497]
_cell_formula_units_Z [8]
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  16  0.1250  0.1250  0.1250  1.0
  Nb  Nb1  8  0.0000  0.0000  0.5000  1.0
  H  H2  32  0.1110  0.3890  0.6110  1.0
]