data_[Ti12C6N2O4]
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 [5.2600]
_cell_length_b [9.1226]
_cell_length_c [5.3204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6C3NO2]
_chemical_formula_sum '[Ti12 C6 N2 O4]'
_cell_volume [241.0403]
_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  0.2498  0.3388  0.7329  1.0
  Ti  Ti1  4  0.2334  0.0000  0.7399  1.0
  C  C2  4  0.0000  0.1676  0.5000  1.0
  C  C3  2  0.0000  0.5000  0.5000  1.0
  N  N4  2  0.0000  0.0000  0.0000  1.0
  O  O5  4  0.0000  0.3336  0.0000  1.0
]