data_[Li1Ti3N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.0519]
_cell_length_b [3.0519]
_cell_length_c [13.7438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li(TiN2)3]
_chemical_formula_sum '[Li1 Ti3 N6]'
_cell_volume [110.8634]
_cell_formula_units_Z [1]
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
[
  Li  Li0  1  0.0000  0.0000  0.5000  1
  Ti  Ti1  2  0.0000  0.0000  0.3130  1
  Ti  Ti2  1  0.0000  0.0000  0.0000  1
  N  N3  2  0.3333  0.6667  0.0705  1
  N  N4  2  0.3333  0.6667  0.3940  1
  N  N5  2  0.3333  0.6667  0.7565  1
]