data_[Ti20H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [4.5755]
_cell_length_b [13.8548]
_cell_length_c [5.6421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Ti5H2]
_chemical_formula_sum '[Ti20 H8]'
_cell_volume [357.6638]
_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
[
  Ti  Ti0  8  0.0000  0.2955  0.2500  1.0
  Ti  Ti1  8  0.0107  0.1011  0.0000  1.0
  Ti  Ti2  4  0.0000  0.5000  0.2500  1.0
  H  H3  8  0.0412  0.3986  0.0000  1.0
]