data_[Hf20Ti20H20]
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 [P2_12_12_1]
_cell_length_a [8.9371]
_cell_length_b [9.5575]
_cell_length_c [10.0083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HfTiH]
_chemical_formula_sum '[Hf20 Ti20 H20]'
_cell_volume [854.8762]
_cell_formula_units_Z [20]
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  0.0668  0.4436  0.9205  1
  Hf  Hf1  4  0.1576  0.9476  0.8220  1
  Hf  Hf2  4  0.1683  0.1636  0.0581  1
  Hf  Hf3  4  0.1792  0.3446  0.3297  1
  Hf  Hf4  4  0.1856  0.4547  0.6185  1
  Ti  Ti5  4  0.0125  0.2114  0.7664  1
  Ti  Ti6  4  0.0408  0.0073  0.3007  1
  Ti  Ti7  4  0.0624  0.7164  0.0141  1
  Ti  Ti8  4  0.1578  0.7123  0.3215  1
  Ti  Ti9  4  0.2214  0.1298  0.5977  1
  H  H10  4  0.0155  0.0816  0.9151  1
  H  H11  4  0.0458  0.1883  0.2228  1
  H  H12  4  0.1381  0.1461  0.4131  1
  H  H13  4  0.1940  0.7710  0.7081  1
  H  H14  4  0.2400  0.6460  0.4931  1
]