data_[Ti4H4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.7653]
_cell_length_b [9.2443]
_cell_length_c [4.0162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiHO3]
_chemical_formula_sum '[Ti4 H4 O12]'
_cell_volume [166.3719]
_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  4  0.0000  0.3366  0.0000  1
  H  H1  2  0.0000  0.0000  0.0000  1
  H  H2  2  0.0000  0.0000  0.5000  1
  O  O3  8  0.2385  0.8140  0.2797  1
  O  O4  4  0.1801  0.0000  0.8199  1
]