data_[Hf3Ti9H18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.0197]
_cell_length_b [5.0197]
_cell_length_c [11.7710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Hf(TiH2)3]
_chemical_formula_sum '[Hf3 Ti9 H18]'
_cell_volume [256.8623]
_cell_formula_units_Z [3]
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
[
  Hf  Hf0  3  0.0000  0.0000  0.1259  1.0
  Ti  Ti1  3  0.0000  0.0000  0.3696  1.0
  Ti  Ti2  3  0.0000  0.0000  0.6259  1.0
  Ti  Ti3  3  0.0000  0.0000  0.8682  1.0
  H  H4  9  0.0607  0.6756  0.9217  1.0
  H  H5  9  0.0818  0.3961  0.4151  1.0
]