data_LiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiN3
_chemical_formula_sum   'Li2 N6'
_cell_volume   67.24
_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  1  0.1  0.21  0.31  1.0
  Li  Li1  1  0.0  0.42  0.1  1.0
  N  N2  1  0.5  0.4  0.1  1.0
  N  N3  1  0.69  0.4  0.1  1.0
  N  N4  1  0.1  0.83  0.1  1.0
  N  N5  1  0.6  0.23  0.31  1.0
  N  N6  1  0.4  0.23  0.31  1.0
  N  N7  1  0.0  0.8  0.31  1.0

data_LiN3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiN3
_chemical_formula_sum   'Li2 N6'
_cell_volume   67.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.05  0.89  0.1  1.0
  N  N1  2  0.05  0.52  0.9  1.0
  N  N2  2  0.36  0.92  0.1  1.0
  N  N3  2  0.45  0.08  0.9  1.0

Li Li N N N N N N
Li Li N N N N N N 0 1 o o o 0 7 o - o 0 6 o o o 1 3 - o o 1 4 o o o 2 3 o o o 4 7 o o o 5 6 o o o 