data_[Hf2Ti6H2]
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]
_cell_length_a [5.5067]
_cell_length_b [4.6620]
_cell_length_c [5.9426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HfTi3H]
_chemical_formula_sum '[Hf2 Ti6 H2]'
_cell_volume [151.9495]
_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  2  0.1291  0.5740  0.2170  1.0
  Ti  Ti1  2  0.1776  0.5702  0.7230  1.0
  Ti  Ti2  2  0.3414  0.0675  0.5148  1.0
  Ti  Ti3  2  0.3555  0.0806  0.0023  1.0
  H  H4  2  0.4960  0.3296  0.7488  1.0
]