The material structure described by Li5Mg crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Mg(1) atoms to form LiLi9Mg3 cuboctahedra that share corners with six equivalent Li(3)Li12 cuboctahedra, corners with twelve equivalent Li(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(2)Li12 cuboctahedra, edges with six equivalent Li(1)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li6Mg6 cuboctahedra,  a faceface with one Li(3)Li12 cuboctahedra, faces with six equivalent Li(2)Li12 cuboctahedra, faces with six equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with seven equivalent Li(1)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(1), three equivalent Li(3), and six equivalent Li(2) atoms to form LiLi12 cuboctahedra that share corners with six equivalent Mg(1)Li6Mg6 cuboctahedra; corners with twelve Li(2,2)Li12 cuboctahedra; edges with six equivalent Li(2)Li12 cuboctahedra; edges with six equivalent Li(3)Li12 cuboctahedra; edges with six equivalent Li(1)Li9Mg3 cuboctahedra;  a faceface with one Mg(1)Li6Mg6 cuboctahedra; faces with six equivalent Li(3)Li12 cuboctahedra; faces with six equivalent Li(1)Li9Mg3 cuboctahedra; and faces with seven Li(2,2)Li12 cuboctahedra. In the third Li site, Li(3) is bonded to six Li(2,2) and six equivalent Li(3) atoms to form LiLi12 cuboctahedra that share corners with six equivalent Li(3)Li12 cuboctahedra; corners with twelve equivalent Li(1)Li9Mg3 cuboctahedra; edges with six equivalent Li(3)Li12 cuboctahedra; edges with twelve Li(2,2)Li12 cuboctahedra; faces with two equivalent Li(1)Li9Mg3 cuboctahedra; faces with six equivalent Li(3)Li12 cuboctahedra; and faces with twelve Li(2,2)Li12 cuboctahedra. In the fourth Li site, Li(2) is bonded to three equivalent Li(1), three equivalent Li(3), and six equivalent Li(2) atoms to form LiLi12 cuboctahedra that share corners with six equivalent Mg(1)Li6Mg6 cuboctahedra; corners with twelve Li(2,2)Li12 cuboctahedra; edges with six equivalent Li(2)Li12 cuboctahedra; edges with six equivalent Li(3)Li12 cuboctahedra; edges with six equivalent Li(1)Li9Mg3 cuboctahedra;  a faceface with one Mg(1)Li6Mg6 cuboctahedra; faces with six equivalent Li(3)Li12 cuboctahedra; faces with six equivalent Li(1)Li9Mg3 cuboctahedra; and faces with seven Li(2,2)Li12 cuboctahedra. Mg(1) is bonded to six equivalent Li(1) and six equivalent Mg(1) atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent Mg(1)Li6Mg6 cuboctahedra; corners with twelve Li(2,2)Li12 cuboctahedra; edges with six equivalent Mg(1)Li6Mg6 cuboctahedra; edges with twelve equivalent Li(1)Li9Mg3 cuboctahedra; faces with two Li(2,2)Li12 cuboctahedra; faces with six equivalent Mg(1)Li6Mg6 cuboctahedra; and faces with twelve equivalent Li(1)Li9Mg3 cuboctahedra. is represented by the CIF card [CIF]
data_Li5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.062
_cell_length_b   3.062
_cell_length_c   15.323
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.432
_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  0.667  0.333  0.170  1.0
  Li  Li1  1  0.000  0.000  0.333  1.0
  Li  Li2  1  0.667  0.333  0.500  1.0
  Li  Li3  1  0.000  0.000  0.667  1.0
  Li  Li4  1  0.667  0.333  0.830  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Li5Mg crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Mg(1) atoms to form LiLi9Mg3 cuboctahedra that share corners with six equivalent Li(3)Li12 cuboctahedra, corners with twelve equivalent Li(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(2)Li12 cuboctahedra, edges with six equivalent Li(1)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li6Mg6 cuboctahedra,  a faceface with one Li(3)Li12 cuboctahedra, faces with six equivalent Li(2)Li12 cuboctahedra, faces with six equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with seven equivalent Li(1)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(1), three equivalent Li(3), and six equivalent Li(2) atoms to form LiLi12 cuboctahedra that share corners with six equivalent Mg(1)Li6Mg6 cuboctahedra; corners with twelve Li(2,2)Li12 cuboctahedra; edges with six equivalent Li(2)Li12 cuboctahedra; edges with six equivalent Li(3)Li12 cuboctahedra; edges with six equivalent Li(1)Li9Mg3 cuboctahedra;  a faceface with one Mg(1)Li6Mg6 cuboctahedra; faces with six equivalent Li(3)Li12 cuboctahedra; faces with six equivalent Li(1)Li9Mg3 cuboctahedra; and faces with seven Li(2,2)Li12 cuboctahedra. In the third Li site, Li(3) is bonded to six Li(2,2) and six equivalent Li(3) atoms to form LiLi12 cuboctahedra that share corners with six equivalent Li(3)Li12 cuboctahedra; corners with twelve equivalent Li(1)Li9Mg3 cuboctahedra; edges with six equivalent Li(3)Li12 cuboctahedra; edges with twelve Li(2,2)Li12 cuboctahedra; faces with two equivalent Li(1)Li9Mg3 cuboctahedra; faces with six equivalent Li(3)Li12 cuboctahedra; and faces with twelve Li(2,2)Li12 cuboctahedra. In the fourth Li site, Li(2) is bonded to three equivalent Li(1), three equivalent Li(3), and six equivalent Li(2) atoms to form LiLi12 cuboctahedra that share corners with six equivalent Mg(1)Li6Mg6 cuboctahedra; corners with twelve Li(2,2)Li12 cuboctahedra; edges with six equivalent Li(2)Li12 cuboctahedra; edges with six equivalent Li(3)Li12 cuboctahedra; edges with six equivalent Li(1)Li9Mg3 cuboctahedra;  a faceface with one Mg(1)Li6Mg6 cuboctahedra; faces with six equivalent Li(3)Li12 cuboctahedra; faces with six equivalent Li(1)Li9Mg3 cuboctahedra; and faces with seven Li(2,2)Li12 cuboctahedra. Mg(1) is bonded to six equivalent Li(1) and six equivalent Mg(1) atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent Mg(1)Li6Mg6 cuboctahedra; corners with twelve Li(2,2)Li12 cuboctahedra; edges with six equivalent Mg(1)Li6Mg6 cuboctahedra; edges with twelve equivalent Li(1)Li9Mg3 cuboctahedra; faces with two Li(2,2)Li12 cuboctahedra; faces with six equivalent Mg(1)Li6Mg6 cuboctahedra; and faces with twelve equivalent Li(1)Li9Mg3 cuboctahedra. is represented by the CIF card [CIF]
data_Li5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.062
_cell_length_b   3.062
_cell_length_c   15.323
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.432
_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  0.667  0.333  0.170  1.0
  Li  Li1  1  0.000  0.000  0.333  1.0
  Li  Li2  1  0.667  0.333  0.500  1.0
  Li  Li3  1  0.000  0.000  0.667  1.0
  Li  Li4  1  0.667  0.333  0.830  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
[/CIF]
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