data_[Ti12H2O4]
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 [Pnnm]
_cell_length_a [4.7576]
_cell_length_b [5.1961]
_cell_length_c [8.9463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ti6HO2]
_chemical_formula_sum '[Ti12 H2 O4]'
_cell_volume [221.1642]
_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  0.2485  0.1690  0.3266  1
  Ti  Ti1  4  0.2334  0.1636  0.0000  1
  H  H2  2  0.0000  0.0000  0.5000  1
  O  O3  4  0.0000  0.5000  0.3377  1
]