The material structure described by LiMg5 crystallizes in the hexagonal P-62m space group. Li(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form LiMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(1)Li2Mg10 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Li3Mg9 cuboctahedra, and faces with twelve equivalent Mg(1)Li2Mg10 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), four equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen equivalent Mg(1)Li2Mg10 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Li2Mg10 cuboctahedra, edges with eight equivalent Mg(2)Li3Mg9 cuboctahedra, faces with four equivalent Li(1)Mg12 cuboctahedra, faces with eight equivalent Mg(1)Li2Mg10 cuboctahedra, and faces with eight equivalent Mg(2)Li3Mg9 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Li(1), three equivalent Mg(2), and six equivalent Mg(1) atoms to form MgLi3Mg9 cuboctahedra that share corners with nine equivalent Li(1)Mg12 cuboctahedra, corners with nine equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with twelve equivalent Mg(1)Li2Mg10 cuboctahedra, faces with three equivalent Li(1)Mg12 cuboctahedra, faces with five equivalent Mg(2)Li3Mg9 cuboctahedra, and faces with twelve equivalent Mg(1)Li2Mg10 cuboctahedra. is represented by the CIF card [CIF]
data_LiMg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.473
_cell_length_b   5.473
_cell_length_c   5.070
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   131.518
_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  0.500  1.0
  Mg  Mg1  1  0.000  0.671  0.000  1.0
  Mg  Mg2  1  0.671  0.000  0.000  1.0
  Mg  Mg3  1  0.329  0.329  0.000  1.0
  Mg  Mg4  1  0.667  0.333  0.500  1.0
  Mg  Mg5  1  0.333  0.667  0.500  1.0
[/CIF]
.
The material structure described by LiMg5 crystallizes in the hexagonal P-62m space group. Li(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form LiMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(1)Li2Mg10 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Li3Mg9 cuboctahedra, and faces with twelve equivalent Mg(1)Li2Mg10 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), four equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen equivalent Mg(1)Li2Mg10 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Li2Mg10 cuboctahedra, edges with eight equivalent Mg(2)Li3Mg9 cuboctahedra, faces with four equivalent Li(1)Mg12 cuboctahedra, faces with eight equivalent Mg(1)Li2Mg10 cuboctahedra, and faces with eight equivalent Mg(2)Li3Mg9 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Li(1), three equivalent Mg(2), and six equivalent Mg(1) atoms to form MgLi3Mg9 cuboctahedra that share corners with nine equivalent Li(1)Mg12 cuboctahedra, corners with nine equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with twelve equivalent Mg(1)Li2Mg10 cuboctahedra, faces with three equivalent Li(1)Mg12 cuboctahedra, faces with five equivalent Mg(2)Li3Mg9 cuboctahedra, and faces with twelve equivalent Mg(1)Li2Mg10 cuboctahedra. is represented by the CIF card [CIF]
data_LiMg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.473
_cell_length_b   5.473
_cell_length_c   5.070
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   131.518
_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  0.500  1.0
  Mg  Mg1  1  0.000  0.671  0.000  1.0
  Mg  Mg2  1  0.671  0.000  0.000  1.0
  Mg  Mg3  1  0.329  0.329  0.000  1.0
  Mg  Mg4  1  0.667  0.333  0.500  1.0
  Mg  Mg5  1  0.333  0.667  0.500  1.0
[/CIF]
.