data_[Ti8H8]
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 [P2_12_12_1]
_cell_length_a [4.7726]
_cell_length_b [4.7791]
_cell_length_c [6.7959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TiH]
_chemical_formula_sum '[Ti8 H8]'
_cell_volume [155.0053]
_cell_formula_units_Z [8]
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  4  0.2456  0.0029  0.2523  1.0
  Ti  Ti1  4  0.2478  0.5059  0.5030  1.0
  H  H2  4  0.1288  0.3802  0.7536  1.0
  H  H3  4  0.1335  0.8762  0.0036  1.0
]