data_[Ti12C4N2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2544]
_cell_length_b [9.0993]
_cell_length_c [5.3402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6C2NO3]
_chemical_formula_sum '[Ti12 C4 N2 O6]'
_cell_volume [241.1332]
_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  0.2434  0.1679  0.2259  1
  Ti  Ti1  4  0.2397  0.5000  0.2251  1
  C  C2  4  0.0000  0.3334  0.0000  1
  N  N3  2  0.0000  0.0000  0.0000  1
  O  O4  4  0.0000  0.1671  0.5000  1
  O  O5  2  0.0000  0.5000  0.5000  1
]