The material described by LiZn3 crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Zn(2) atoms to form distorted LiZn6 cuboctahedra that share corners with twelve equivalent Zn(1)Zn12 cuboctahedra, edges with six equivalent Li(1)Zn6 cuboctahedra, and faces with two equivalent Zn(1)Zn12 cuboctahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Zn(1) and six equivalent Zn(2) atoms to form ZnZn12 cuboctahedra that share corners with six equivalent Zn(1)Zn12 cuboctahedra, corners with twelve equivalent Li(1)Zn6 cuboctahedra, corners with twelve equivalent Zn(2)Li3Zn3 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, edges with twelve equivalent Zn(2)Li3Zn3 cuboctahedra, faces with two equivalent Li(1)Zn6 cuboctahedra, and faces with six equivalent Zn(1)Zn12 cuboctahedra. In the second Zn site, Zn(2) is bonded to three equivalent Li(1) and three equivalent Zn(1) atoms to form distorted ZnLi3Zn3 cuboctahedra that share corners with six equivalent Zn(1)Zn12 cuboctahedra, corners with twelve equivalent Zn(2)Li3Zn3 cuboctahedra, edges with six equivalent Zn(2)Li3Zn3 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, and faces with two equivalent Zn(2)Li3Zn3 cuboctahedra. is represented by the CIF file [CIF]
data_LiZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.798
_cell_length_b   2.798
_cell_length_c   8.827
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   59.853
_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  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.000  0.000  0.500  1.0
  Zn  Zn2  1  0.667  0.333  0.249  1.0
  Zn  Zn3  1  0.667  0.333  0.751  1.0
[/CIF]
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The material described by LiZn3 crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Zn(2) atoms to form distorted LiZn6 cuboctahedra that share corners with twelve equivalent Zn(1)Zn12 cuboctahedra, edges with six equivalent Li(1)Zn6 cuboctahedra, and faces with two equivalent Zn(1)Zn12 cuboctahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Zn(1) and six equivalent Zn(2) atoms to form ZnZn12 cuboctahedra that share corners with six equivalent Zn(1)Zn12 cuboctahedra, corners with twelve equivalent Li(1)Zn6 cuboctahedra, corners with twelve equivalent Zn(2)Li3Zn3 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, edges with twelve equivalent Zn(2)Li3Zn3 cuboctahedra, faces with two equivalent Li(1)Zn6 cuboctahedra, and faces with six equivalent Zn(1)Zn12 cuboctahedra. In the second Zn site, Zn(2) is bonded to three equivalent Li(1) and three equivalent Zn(1) atoms to form distorted ZnLi3Zn3 cuboctahedra that share corners with six equivalent Zn(1)Zn12 cuboctahedra, corners with twelve equivalent Zn(2)Li3Zn3 cuboctahedra, edges with six equivalent Zn(2)Li3Zn3 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, and faces with two equivalent Zn(2)Li3Zn3 cuboctahedra. is represented by the CIF file [CIF]
data_LiZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.798
_cell_length_b   2.798
_cell_length_c   8.827
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   59.853
_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  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.000  0.000  0.500  1.0
  Zn  Zn2  1  0.667  0.333  0.249  1.0
  Zn  Zn3  1  0.667  0.333  0.751  1.0
[/CIF]
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