data_[Ti16H4O4]
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 [I4_1md]
_cell_length_a [6.8780]
_cell_length_b [6.8780]
_cell_length_c [6.3375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Ti4HO]
_chemical_formula_sum '[Ti16 H4 O4]'
_cell_volume [299.8091]
_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  8  0.0000  0.2735  0.4693  1.0
  Ti  Ti1  8  0.0000  0.2912  0.0079  1.0
  H  H2  4  0.0000  0.0000  0.5557  1.0
  O  O3  4  0.0000  0.0000  0.9900  1.0
]