data_[Ti6Nb2H8]
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 [6.7883]
_cell_length_b [4.8236]
_cell_length_c [4.8492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ti3NbH4]
_chemical_formula_sum '[Ti6 Nb2 H8]'
_cell_volume [158.7821]
_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  4  0.2497  0.2536  0.9987  1.0
  Ti  Ti1  2  0.0000  0.2465  0.4990  1.0
  Nb  Nb2  2  0.0000  0.7522  0.9994  1.0
  H  H3  4  0.2453  0.3746  0.3698  1.0
  H  H4  2  0.0000  0.1326  0.8701  1.0
  H  H5  2  0.0000  0.8744  0.3792  1.0
]