data_[Ti18C9N3]
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 [R3]
_cell_length_a [5.2794]
_cell_length_b [5.2794]
_cell_length_c [14.7227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti6C3N]
_chemical_formula_sum '[Ti18 C9 N3]'
_cell_volume [355.3706]
_cell_formula_units_Z [3]
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  9  0.0008  0.6821  0.2498  1.0
  Ti  Ti1  9  0.0043  0.3243  0.7499  1.0
  C  C2  3  0.0000  0.0000  0.3419  1.0
  C  C3  3  0.0000  0.0000  0.6591  1.0
  C  C4  3  0.0000  0.0000  0.8404  1.0
  N  N5  3  0.0000  0.0000  0.1594  1.0
]