data_[Ti12H10]
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 [C2/m]
_cell_length_a [5.0423]
_cell_length_b [9.0134]
_cell_length_c [5.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6H5]
_chemical_formula_sum '[Ti12 H10]'
_cell_volume [218.7885]
_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
[
  Ti  Ti0  8  0.2480  0.1652  0.2448  1.0
  Ti  Ti1  4  0.2459  0.0000  0.7463  1.0
  H  H2  4  0.0000  0.1661  0.5000  1.0
  H  H3  4  0.0000  0.3325  0.0000  1.0
  H  H4  2  0.0000  0.5000  0.5000  1.0
]