The compound described by Li3Zn is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Zn(1) atoms to form distorted LiLi4Zn4 tetrahedra that share corners with eight equivalent Li(2)Li8Zn4 cuboctahedra, corners with eight equivalent Zn(1)Li12 cuboctahedra, corners with eight equivalent Li(1)Li4Zn4 tetrahedra, edges with four equivalent Li(2)Li8Zn4 cuboctahedra, edges with four equivalent Zn(1)Li12 cuboctahedra, edges with twelve equivalent Li(1)Li4Zn4 tetrahedra, and faces with six equivalent Li(1)Li4Zn4 tetrahedra. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent Zn(1) atoms to form LiLi8Zn4 cuboctahedra that share corners with four equivalent Li(2)Li8Zn4 cuboctahedra, corners with eight equivalent Zn(1)Li12 cuboctahedra, corners with sixteen equivalent Li(1)Li4Zn4 tetrahedra, edges with eight equivalent Li(2)Li8Zn4 cuboctahedra, edges with eight equivalent Li(1)Li4Zn4 tetrahedra, faces with four equivalent Li(2)Li8Zn4 cuboctahedra, and faces with six equivalent Zn(1)Li12 cuboctahedra. Zn(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form ZnLi12 cuboctahedra that share corners with four equivalent Zn(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Li8Zn4 cuboctahedra, corners with sixteen equivalent Li(1)Li4Zn4 tetrahedra, edges with eight equivalent Zn(1)Li12 cuboctahedra, edges with eight equivalent Li(1)Li4Zn4 tetrahedra, faces with four equivalent Zn(1)Li12 cuboctahedra, and faces with six equivalent Li(2)Li8Zn4 cuboctahedra. is represented by the CIF file [CIF]
data_Li3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.615
_cell_length_b   4.615
_cell_length_c   4.615
_cell_angle_alpha   124.695
_cell_angle_beta   124.695
_cell_angle_gamma   82.043
_symmetry_Int_Tables_number   1
_cell_volume   63.890
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Li3Zn is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Zn(1) atoms to form distorted LiLi4Zn4 tetrahedra that share corners with eight equivalent Li(2)Li8Zn4 cuboctahedra, corners with eight equivalent Zn(1)Li12 cuboctahedra, corners with eight equivalent Li(1)Li4Zn4 tetrahedra, edges with four equivalent Li(2)Li8Zn4 cuboctahedra, edges with four equivalent Zn(1)Li12 cuboctahedra, edges with twelve equivalent Li(1)Li4Zn4 tetrahedra, and faces with six equivalent Li(1)Li4Zn4 tetrahedra. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent Zn(1) atoms to form LiLi8Zn4 cuboctahedra that share corners with four equivalent Li(2)Li8Zn4 cuboctahedra, corners with eight equivalent Zn(1)Li12 cuboctahedra, corners with sixteen equivalent Li(1)Li4Zn4 tetrahedra, edges with eight equivalent Li(2)Li8Zn4 cuboctahedra, edges with eight equivalent Li(1)Li4Zn4 tetrahedra, faces with four equivalent Li(2)Li8Zn4 cuboctahedra, and faces with six equivalent Zn(1)Li12 cuboctahedra. Zn(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form ZnLi12 cuboctahedra that share corners with four equivalent Zn(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Li8Zn4 cuboctahedra, corners with sixteen equivalent Li(1)Li4Zn4 tetrahedra, edges with eight equivalent Zn(1)Li12 cuboctahedra, edges with eight equivalent Li(1)Li4Zn4 tetrahedra, faces with four equivalent Zn(1)Li12 cuboctahedra, and faces with six equivalent Li(2)Li8Zn4 cuboctahedra. is represented by the CIF file [CIF]
data_Li3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.615
_cell_length_b   4.615
_cell_length_c   4.615
_cell_angle_alpha   124.695
_cell_angle_beta   124.695
_cell_angle_gamma   82.043
_symmetry_Int_Tables_number   1
_cell_volume   63.890
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
[/CIF]
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