data_[Ti12H2N2O2]
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
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.9355]
_cell_length_b [4.9355]
_cell_length_c [9.1838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [Ti6HNO]
_chemical_formula_sum '[Ti12 H2 N2 O2]'
_cell_volume [223.7095]
_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  0.2071  0.7929  0.4902  1
  Ti  Ti1  4  0.2102  0.7898  0.8411  1
  Ti  Ti2  4  0.2125  0.7875  0.1685  1
  H  H3  2  0.0000  0.0000  0.6679  1
  N  N4  2  0.0000  0.0000  0.3273  1
  O  O5  2  0.0000  0.0000  0.0051  1
]