data_[Li1Nd3C2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  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 [5.4074]
_cell_length_b [5.4074]
_cell_length_c [6.1064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LiNd3(CN3)2]
_chemical_formula_sum '[Li1 Nd3 C2 N6]'
_cell_volume [154.6290]
_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  1.0
  Nd  Nd1  2  0.3333  0.6667  0.3383  1.0
  Nd  Nd2  1  0.0000  0.0000  0.0000  1.0
  C  C3  2  0.3333  0.6667  0.7459  1.0
  N  N4  6  0.1879  0.3759  0.7268  1.0
]