data_[Hf8Ti4H8]
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 [Ibam]
_cell_length_a [5.5569]
_cell_length_b [8.0284]
_cell_length_c [5.8749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Hf2TiH2]
_chemical_formula_sum '[Hf8 Ti4 H8]'
_cell_volume [262.0957]
_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  8  0.1020  0.1759  0.0000  1
  Ti  Ti1  4  0.0000  0.5000  0.2500  1
  H  H2  8  0.2233  0.4314  0.0000  1
]