data_[Hf4Ti4H12]
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_1/c]
_cell_length_a [6.1047]
_cell_length_b [5.0229]
_cell_length_c [6.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HfTiH3]
_chemical_formula_sum '[Hf4 Ti4 H12]'
_cell_volume [179.7651]
_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  0.3692  0.2449  0.3705  1.0
  Ti  Ti1  4  0.1211  0.7472  0.1225  1.0
  H  H2  4  0.1060  0.5233  0.8669  1.0
  H  H3  4  0.1775  0.1060  0.0517  1.0
  H  H4  4  0.4237  0.6331  0.3139  1.0
]