data_[Ti12C4N2O4]
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 [5.2732]
_cell_length_b [9.0861]
_cell_length_c [5.2529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6C2NO2]
_chemical_formula_sum '[Ti12 C4 N2 O4]'
_cell_volume [237.2497]
_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  0.2424  0.1709  0.7370  1
  Ti  Ti1  4  0.2493  0.0000  0.2714  1
  C  C2  4  0.0000  0.3338  0.5000  1
  N  N3  2  0.0000  0.0000  0.5000  1
  O  O4  4  0.0000  0.1658  0.0000  1
]