data_[Ti6H2O2]
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 [Pmma]
_cell_length_a [8.0274]
_cell_length_b [2.9124]
_cell_length_c [4.7786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ti3HO]
_chemical_formula_sum '[Ti6 H2 O2]'
_cell_volume [111.7176]
_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  4  0.0865  0.0000  0.7657  1.0
  Ti  Ti1  2  0.2500  0.5000  0.2725  1.0
  H  H2  2  0.2500  0.5000  0.8672  1.0
  O  O3  2  0.0000  0.5000  0.5000  1.0
]