data_[Ti4Nb4H4]
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 [P2_1/c]
_cell_length_a [5.6596]
_cell_length_b [4.6833]
_cell_length_c [5.8656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiNbH]
_chemical_formula_sum '[Ti4 Nb4 H4]'
_cell_volume [152.5239]
_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  4  0.1374  0.2436  0.4275  1.0
  Nb  Nb1  4  0.3831  0.7442  0.3011  1.0
  H  H2  4  0.1198  0.5018  0.6721  1.0
]