The compound described by NaLi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form NaLi12 cuboctahedra that share corners with four equivalent Na(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Na4Li8 cuboctahedra, edges with eight equivalent Na(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Na4Li8 cuboctahedra, faces with four equivalent Na(1)Li12 cuboctahedra, faces with six equivalent Li(2)Na4Li8 cuboctahedra, and faces with eight equivalent Li(1)Na4Li8 cuboctahedra. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Na(1), four equivalent Li(1), and four equivalent Li(2) atoms to form distorted LiNa4Li8 cuboctahedra that share corners with twelve equivalent Li(1)Na4Li8 cuboctahedra, edges with eight equivalent Na(1)Li12 cuboctahedra, edges with eight equivalent Li(1)Na4Li8 cuboctahedra, edges with eight equivalent Li(2)Na4Li8 cuboctahedra, faces with four equivalent Na(1)Li12 cuboctahedra, faces with four equivalent Li(2)Na4Li8 cuboctahedra, and faces with ten equivalent Li(1)Na4Li8 cuboctahedra. In the second Li site, Li(2) is bonded to four equivalent Na(1) and eight equivalent Li(1) atoms to form distorted LiNa4Li8 cuboctahedra that share corners with four equivalent Li(2)Na4Li8 cuboctahedra, corners with eight equivalent Na(1)Li12 cuboctahedra, edges with eight equivalent Li(2)Na4Li8 cuboctahedra, edges with sixteen equivalent Li(1)Na4Li8 cuboctahedra, faces with four equivalent Li(2)Na4Li8 cuboctahedra, faces with six equivalent Na(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Na4Li8 cuboctahedra. is represented by the CIF file [CIF]
data_NaLi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.686
_cell_length_c   5.686
_cell_angle_alpha   131.932
_cell_angle_beta   131.932
_cell_angle_gamma   70.337
_symmetry_Int_Tables_number   1
_cell_volume   99.714
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.250  0.750  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by NaLi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form NaLi12 cuboctahedra that share corners with four equivalent Na(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Na4Li8 cuboctahedra, edges with eight equivalent Na(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Na4Li8 cuboctahedra, faces with four equivalent Na(1)Li12 cuboctahedra, faces with six equivalent Li(2)Na4Li8 cuboctahedra, and faces with eight equivalent Li(1)Na4Li8 cuboctahedra. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Na(1), four equivalent Li(1), and four equivalent Li(2) atoms to form distorted LiNa4Li8 cuboctahedra that share corners with twelve equivalent Li(1)Na4Li8 cuboctahedra, edges with eight equivalent Na(1)Li12 cuboctahedra, edges with eight equivalent Li(1)Na4Li8 cuboctahedra, edges with eight equivalent Li(2)Na4Li8 cuboctahedra, faces with four equivalent Na(1)Li12 cuboctahedra, faces with four equivalent Li(2)Na4Li8 cuboctahedra, and faces with ten equivalent Li(1)Na4Li8 cuboctahedra. In the second Li site, Li(2) is bonded to four equivalent Na(1) and eight equivalent Li(1) atoms to form distorted LiNa4Li8 cuboctahedra that share corners with four equivalent Li(2)Na4Li8 cuboctahedra, corners with eight equivalent Na(1)Li12 cuboctahedra, edges with eight equivalent Li(2)Na4Li8 cuboctahedra, edges with sixteen equivalent Li(1)Na4Li8 cuboctahedra, faces with four equivalent Li(2)Na4Li8 cuboctahedra, faces with six equivalent Na(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Na4Li8 cuboctahedra. is represented by the CIF file [CIF]
data_NaLi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.686
_cell_length_c   5.686
_cell_angle_alpha   131.932
_cell_angle_beta   131.932
_cell_angle_gamma   70.337
_symmetry_Int_Tables_number   1
_cell_volume   99.714
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.250  0.750  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
[/CIF]
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