data_[Ti12C2N6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8878]
_cell_length_b [2.9922]
_cell_length_c [9.3704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti6CN3]
_chemical_formula_sum '[Ti12 C2 N6]'
_cell_volume [225.0438]
_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  2  0.0657  0.7500  0.3928  1.0
  Ti  Ti1  2  0.0923  0.7500  0.9288  1.0
  Ti  Ti2  2  0.2545  0.7500  0.7421  1.0
  Ti  Ti3  2  0.2639  0.2500  0.2346  1.0
  Ti  Ti4  2  0.3936  0.2500  0.5685  1.0
  Ti  Ti5  2  0.4515  0.7500  0.0940  1.0
  C  C6  2  0.2956  0.2500  0.9289  1.0
  N  N7  2  0.0857  0.7500  0.1601  1.0
  N  N8  2  0.1554  0.2500  0.5681  1.0
  N  N9  2  0.4833  0.7500  0.7297  1.0
]