The structure described by Mg3Li crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to two equivalent Li(1), four equivalent Mg(1), and six equivalent Mg(2) atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Li4Mg8 cuboctahedra, corners with fourteen equivalent Li(1)Li2Mg10 cuboctahedra, edges with two equivalent Li(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li4Mg8 cuboctahedra, edges with twelve equivalent Mg(2)Li3Mg9 cuboctahedra, faces with two equivalent Li(1)Li2Mg10 cuboctahedra, faces with six equivalent Mg(1)Li4Mg8 cuboctahedra, and faces with twelve equivalent Mg(2)Li3Mg9 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Li(1), two equivalent Mg(1), and six equivalent Mg(2) atoms to form MgLi4Mg8 cuboctahedra that share corners with four equivalent Li(1)Li2Mg10 cuboctahedra, corners with fourteen equivalent Mg(1)Li4Mg8 cuboctahedra, edges with two equivalent Mg(1)Li4Mg8 cuboctahedra, edges with four equivalent Li(1)Li2Mg10 cuboctahedra, edges with twelve equivalent Mg(2)Li3Mg9 cuboctahedra, faces with two equivalent Mg(1)Li4Mg8 cuboctahedra, faces with six equivalent Li(1)Li2Mg10 cuboctahedra, and faces with twelve equivalent Mg(2)Li3Mg9 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Li(1), three equivalent Mg(1), and six equivalent Mg(2) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with eighteen equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Li2Mg10 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(1)Li4Mg8 cuboctahedra, faces with six equivalent Li(1)Li2Mg10 cuboctahedra, faces with six equivalent Mg(1)Li4Mg8 cuboctahedra, and faces with eight equivalent Mg(2)Li3Mg9 cuboctahedra. is represented by the CIF file [CIF]
data_LiMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.956
_cell_length_b   5.956
_cell_length_c   5.956
_cell_angle_alpha   149.439
_cell_angle_beta   125.490
_cell_angle_gamma   63.791
_symmetry_Int_Tables_number   1
_cell_volume   86.607
_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  0.832  0.500  0.332  1.0
  Mg  Mg1  1  0.335  0.000  0.335  1.0
  Mg  Mg2  1  0.751  0.751  1.000  1.0
  Mg  Mg3  1  0.249  0.249  1.000  1.0
[/CIF]
.
The structure described by Mg3Li crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to two equivalent Li(1), four equivalent Mg(1), and six equivalent Mg(2) atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Li4Mg8 cuboctahedra, corners with fourteen equivalent Li(1)Li2Mg10 cuboctahedra, edges with two equivalent Li(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li4Mg8 cuboctahedra, edges with twelve equivalent Mg(2)Li3Mg9 cuboctahedra, faces with two equivalent Li(1)Li2Mg10 cuboctahedra, faces with six equivalent Mg(1)Li4Mg8 cuboctahedra, and faces with twelve equivalent Mg(2)Li3Mg9 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Li(1), two equivalent Mg(1), and six equivalent Mg(2) atoms to form MgLi4Mg8 cuboctahedra that share corners with four equivalent Li(1)Li2Mg10 cuboctahedra, corners with fourteen equivalent Mg(1)Li4Mg8 cuboctahedra, edges with two equivalent Mg(1)Li4Mg8 cuboctahedra, edges with four equivalent Li(1)Li2Mg10 cuboctahedra, edges with twelve equivalent Mg(2)Li3Mg9 cuboctahedra, faces with two equivalent Mg(1)Li4Mg8 cuboctahedra, faces with six equivalent Li(1)Li2Mg10 cuboctahedra, and faces with twelve equivalent Mg(2)Li3Mg9 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Li(1), three equivalent Mg(1), and six equivalent Mg(2) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with eighteen equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Li2Mg10 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(1)Li4Mg8 cuboctahedra, faces with six equivalent Li(1)Li2Mg10 cuboctahedra, faces with six equivalent Mg(1)Li4Mg8 cuboctahedra, and faces with eight equivalent Mg(2)Li3Mg9 cuboctahedra. is represented by the CIF file [CIF]
data_LiMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.956
_cell_length_b   5.956
_cell_length_c   5.956
_cell_angle_alpha   149.439
_cell_angle_beta   125.490
_cell_angle_gamma   63.791
_symmetry_Int_Tables_number   1
_cell_volume   86.607
_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  0.832  0.500  0.332  1.0
  Mg  Mg1  1  0.335  0.000  0.335  1.0
  Mg  Mg2  1  0.751  0.751  1.000  1.0
  Mg  Mg3  1  0.249  0.249  1.000  1.0
[/CIF]
.