data_[Ti4Nb2H4]
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 [P-1]
_cell_length_a [4.8882]
_cell_length_b [5.1252]
_cell_length_c [5.5986]
_cell_angle_alpha [111.5646]
_cell_angle_beta [100.9201]
_cell_angle_gamma [111.7796]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti2NbH2]
_chemical_formula_sum '[Ti4 Nb2 H4]'
_cell_volume [112.1818]
_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
[
  Ti  Ti0  2  0.1637  0.3473  0.7574  1.0
  Ti  Ti1  2  0.4910  0.9799  0.7409  1.0
  Nb  Nb2  2  0.1574  0.3340  0.2525  1.0
  H  H3  2  0.2385  0.0718  0.4615  1.0
  H  H4  2  0.4206  0.2524  0.0372  1.0
]