data_[Hf8Ti8H20]
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 [Ima2]
_cell_length_a [14.3232]
_cell_length_b [4.9819]
_cell_length_c [4.9611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Hf2Ti2H5]
_chemical_formula_sum '[Hf8 Ti8 H20]'
_cell_volume [354.0049]
_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
[
  Hf  Hf0  4  0.0000  0.0000  0.0203  1.0
  Hf  Hf1  4  0.2500  0.5002  0.5266  1.0
  Ti  Ti2  8  0.1272  0.5005  0.0286  1.0
  H  H3  8  0.0723  0.2415  0.2706  1.0
  H  H4  8  0.1258  0.6476  0.3837  1.0
  H  H5  4  0.2500  0.1030  0.4233  1.0
]