data_[Ti6Tl2C2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1277]
_cell_length_b [3.1277]
_cell_length_c [18.8664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ti3TlCN]
_chemical_formula_sum '[Ti6 Tl2 C2 N2]'
_cell_volume [159.8322]
_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  0.3333  0.6667  0.6184  1
  Ti  Ti1  2  0.3333  0.6667  0.8771  1
  Ti  Ti2  1  0.0000  0.0000  0.0000  1
  Ti  Ti3  1  0.0000  0.0000  0.5000  1
  Tl  Tl4  2  0.0000  0.0000  0.2525  1
  C  C5  2  0.3333  0.6667  0.0682  1
  N  N6  2  0.3333  0.6667  0.4343  1
]