The structure described by Na3Li3N2 crystallizes in the monoclinic Pm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent N(1) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the third Na site, Na(3) is bonded in a distorted trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the third Li site, Li(3) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 8-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), one Li(2), and two equivalent Li(1) atoms. In the second N site, N(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), two equivalent Li(2), and two equivalent Li(3) atoms to form a mixture of distorted edge and corner-sharing NNa4Li4 hexagonal bipyramids. is represented by the CIF file [CIF]
data_Na3Li3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.288
_cell_length_b   3.869
_cell_length_c   7.305
_cell_angle_alpha   89.484
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.184
_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
  Na  Na0  1  0.500  0.352  0.527  1.0
  Na  Na1  1  0.000  0.634  0.358  1.0
  Na  Na2  1  0.500  0.612  0.862  1.0
  Li  Li3  1  0.000  0.993  0.718  1.0
  Li  Li4  1  0.000  0.438  0.018  1.0
  Li  Li5  1  0.500  0.013  0.176  1.0
  N  N6  1  0.000  0.490  0.716  1.0
  N  N7  1  0.500  0.510  0.186  1.0
[/CIF]
.
The structure described by Na3Li3N2 crystallizes in the monoclinic Pm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent N(1) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the third Na site, Na(3) is bonded in a distorted trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the third Li site, Li(3) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 8-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), one Li(2), and two equivalent Li(1) atoms. In the second N site, N(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), two equivalent Li(2), and two equivalent Li(3) atoms to form a mixture of distorted edge and corner-sharing NNa4Li4 hexagonal bipyramids. is represented by the CIF file [CIF]
data_Na3Li3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.288
_cell_length_b   3.869
_cell_length_c   7.305
_cell_angle_alpha   89.484
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.184
_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
  Na  Na0  1  0.500  0.352  0.527  1.0
  Na  Na1  1  0.000  0.634  0.358  1.0
  Na  Na2  1  0.500  0.612  0.862  1.0
  Li  Li3  1  0.000  0.993  0.718  1.0
  Li  Li4  1  0.000  0.438  0.018  1.0
  Li  Li5  1  0.500  0.013  0.176  1.0
  N  N6  1  0.000  0.490  0.716  1.0
  N  N7  1  0.500  0.510  0.186  1.0
[/CIF]
.