data_[Hf4Ti4H4]
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 [10.7419]
_cell_length_b [3.5522]
_cell_length_c [5.0124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfTiH]
_chemical_formula_sum '[Hf4 Ti4 H4]'
_cell_volume [170.5490]
_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  0.1054  0.0000  0.8315  1.0
  Ti  Ti1  4  0.1464  0.5000  0.3535  1.0
  H  H2  4  0.1845  0.5000  0.0258  1.0
]