data_[Ti18Nb6H18]
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 [R-3]
_cell_length_a [5.0838]
_cell_length_b [5.0838]
_cell_length_c [21.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti3NbH3]
_chemical_formula_sum '[Ti18 Nb6 H18]'
_cell_volume [479.9913]
_cell_formula_units_Z [6]
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  18  0.0001  0.6635  0.8861  1
  Nb  Nb1  6  0.0000  0.0000  0.3333  1
  H  H2  18  0.0006  0.3475  0.9428  1
]