The material structure described by Li3Mg5 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 10-coordinate geometry to two equivalent Mg(2) and eight equivalent Mg(1) atoms. In the second Li site, Li(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Mg(1) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(2) is bonded to four equivalent Li(1) and eight equivalent Mg(1) atoms to form MgLi4Mg8 cuboctahedra that share corners with twelve equivalent Mg(2)Li4Mg8 cuboctahedra, edges with sixteen equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with eight equivalent Mg(1)Li6Mg6 cuboctahedra. In the second Mg site, Mg(1) is bonded to two equivalent Li(2), four equivalent Li(1), two equivalent Mg(2), and four equivalent Mg(1) atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with twelve equivalent Mg(1)Li6Mg6 cuboctahedra, edges with four equivalent Mg(2)Li4Mg8 cuboctahedra, edges with eight equivalent Mg(1)Li6Mg6 cuboctahedra, faces with two equivalent Mg(2)Li4Mg8 cuboctahedra, and faces with ten equivalent Mg(1)Li6Mg6 cuboctahedra. is represented by the CIF file [CIF]
data_Li3Mg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   6.123
_cell_length_c   6.123
_cell_angle_alpha   117.032
_cell_angle_beta   117.032
_cell_angle_gamma   95.222
_symmetry_Int_Tables_number   1
_cell_volume   168.838
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Mg  Mg4  1  0.000  0.000  0.500  1.0
  Mg  Mg5  1  0.500  0.000  0.000  1.0
  Mg  Mg6  1  0.000  0.500  0.000  1.0
  Mg  Mg7  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material structure described by Li3Mg5 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 10-coordinate geometry to two equivalent Mg(2) and eight equivalent Mg(1) atoms. In the second Li site, Li(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Mg(1) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(2) is bonded to four equivalent Li(1) and eight equivalent Mg(1) atoms to form MgLi4Mg8 cuboctahedra that share corners with twelve equivalent Mg(2)Li4Mg8 cuboctahedra, edges with sixteen equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with eight equivalent Mg(1)Li6Mg6 cuboctahedra. In the second Mg site, Mg(1) is bonded to two equivalent Li(2), four equivalent Li(1), two equivalent Mg(2), and four equivalent Mg(1) atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with twelve equivalent Mg(1)Li6Mg6 cuboctahedra, edges with four equivalent Mg(2)Li4Mg8 cuboctahedra, edges with eight equivalent Mg(1)Li6Mg6 cuboctahedra, faces with two equivalent Mg(2)Li4Mg8 cuboctahedra, and faces with ten equivalent Mg(1)Li6Mg6 cuboctahedra. is represented by the CIF file [CIF]
data_Li3Mg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   6.123
_cell_length_c   6.123
_cell_angle_alpha   117.032
_cell_angle_beta   117.032
_cell_angle_gamma   95.222
_symmetry_Int_Tables_number   1
_cell_volume   168.838
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Mg  Mg4  1  0.000  0.000  0.500  1.0
  Mg  Mg5  1  0.500  0.000  0.000  1.0
  Mg  Mg6  1  0.000  0.500  0.000  1.0
  Mg  Mg7  1  0.000  0.000  0.000  1.0
[/CIF]
.