data_[Ti2Nb6H8]
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 [Pmn2_1]
_cell_length_a [6.8788]
_cell_length_b [4.8609]
_cell_length_c [4.9321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiNb3H4]
_chemical_formula_sum '[Ti2 Nb6 H8]'
_cell_volume [164.9152]
_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  0.0000  0.7489  0.0014  1.0
  Nb  Nb1  4  0.2500  0.2487  0.0012  1.0
  Nb  Nb2  2  0.0000  0.2506  0.5011  1.0
  H  H3  4  0.2444  0.6256  0.8725  1.0
  H  H4  2  0.0000  0.1150  0.8728  1.0
  H  H5  2  0.0000  0.8733  0.3620  1.0
]