data_[Hf4Ti2H16]
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 [C2/m]
_cell_length_a [11.7266]
_cell_length_b [3.2005]
_cell_length_c [4.7115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2TiH8]
_chemical_formula_sum '[Hf4 Ti2 H16]'
_cell_volume [162.3300]
_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
[
  Hf  Hf0  4  0.1636  0.0000  0.6467  1.0
  Ti  Ti1  2  0.0000  0.5000  0.0000  1.0
  H  H2  4  0.0103  0.0000  0.7738  1.0
  H  H3  4  0.0831  0.5000  0.4263  1.0
  H  H4  4  0.1646  0.5000  0.9426  1.0
  H  H5  4  0.2220  0.0000  0.3122  1.0
]