data_[Li2Zr4Ti6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5417]
_cell_length_b [3.0952]
_cell_length_c [6.2313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiZr2(TiN2)3]
_chemical_formula_sum '[Li2 Zr4 Ti6 N12]'
_cell_volume [253.1933]
_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
[
  Li  Li0  2  0.0000  0.5000  0.0000  1.0
  Zr  Zr1  4  0.1601  0.0000  0.3203  1.0
  Ti  Ti2  4  0.1578  0.0000  0.8303  1.0
  Ti  Ti3  2  0.0000  0.5000  0.5000  1.0
  N  N4  4  0.0045  0.0000  0.7381  1.0
  N  N5  4  0.1630  0.5000  0.5908  1.0
  N  N6  4  0.1682  0.5000  0.0687  1.0
]