data_[Ti8Nb4H12]
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 [C2/c]
_cell_length_a [9.2776]
_cell_length_b [4.8186]
_cell_length_c [5.7106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2NbH3]
_chemical_formula_sum '[Ti8 Nb4 H12]'
_cell_volume [232.3416]
_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  0.1684  0.4931  0.5814  1.0
  Nb  Nb1  4  0.0000  0.0090  0.7500  1.0
  H  H2  8  0.1727  0.0798  0.5835  1.0
  H  H3  4  0.0000  0.4314  0.7500  1.0
]