data_[Li3Ti1N2]
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 [Pmm2]
_cell_length_a [2.8028]
_cell_length_b [6.0356]
_cell_length_c [17.0133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Li3TiN2]
_chemical_formula_sum '[Li3 Ti1 N2]'
_cell_volume [287.8052]
_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  2  0.5000  0.2789  0.5647  1
  Li  Li1  1  0.5000  0.5000  0.4464  1
  Ti  Ti2  1  0.5000  0.0000  0.4549  1
  N  N3  2  0.0000  0.2227  0.4846  1
]