data_[Hf18Ti6H36]
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 [R-3]
_cell_length_a [8.2235]
_cell_length_b [8.2235]
_cell_length_c [10.0597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf3TiH6]
_chemical_formula_sum '[Hf18 Ti6 H36]'
_cell_volume [589.1560]
_cell_formula_units_Z [6]
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  18  0.0046  0.7511  0.7455  1.0
  Ti  Ti1  3  -0.0000  0.0000  0.5000  1.0
  Ti  Ti2  3  0.0000  0.0000  0.0000  1.0
  H  H3  18  0.0065  0.8511  0.3580  1.0
  H  H4  18  0.0480  0.8075  0.9409  1.0
]