The crystal structure described by Li3Mg crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(1), six equivalent Li(2), and four equivalent Mg(1) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with four equivalent Mg(1)Li10Mg2 cuboctahedra, corners with fourteen equivalent Li(1)Li8Mg4 cuboctahedra, edges with two equivalent Li(1)Li8Mg4 cuboctahedra, edges with four equivalent Mg(1)Li10Mg2 cuboctahedra, edges with twelve equivalent Li(2)Li9Mg3 cuboctahedra, faces with two equivalent Li(1)Li8Mg4 cuboctahedra, faces with six equivalent Mg(1)Li10Mg2 cuboctahedra, and faces with twelve equivalent Li(2)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(1), six equivalent Li(2), and three equivalent Mg(1) atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Li(1)Li8Mg4 cuboctahedra, edges with six equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li10Mg2 cuboctahedra, faces with six equivalent Li(1)Li8Mg4 cuboctahedra, faces with six equivalent Mg(1)Li10Mg2 cuboctahedra, and faces with eight equivalent Li(2)Li9Mg3 cuboctahedra. Mg(1) is bonded to four equivalent Li(1), six equivalent Li(2), and two equivalent Mg(1) atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with four equivalent Li(1)Li8Mg4 cuboctahedra, corners with fourteen equivalent Mg(1)Li10Mg2 cuboctahedra, edges with two equivalent Mg(1)Li10Mg2 cuboctahedra, edges with four equivalent Li(1)Li8Mg4 cuboctahedra, edges with twelve equivalent Li(2)Li9Mg3 cuboctahedra, faces with two equivalent Mg(1)Li10Mg2 cuboctahedra, faces with six equivalent Li(1)Li8Mg4 cuboctahedra, and faces with twelve equivalent Li(2)Li9Mg3 cuboctahedra. is represented by the CIF card [CIF]
data_Li3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.851
_cell_length_b   5.851
_cell_length_c   5.851
_cell_angle_alpha   149.317
_cell_angle_beta   126.486
_cell_angle_gamma   62.958
_symmetry_Int_Tables_number   1
_cell_volume   81.404
_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  0.834  0.500  0.334  1.0
  Li  Li1  1  0.248  0.250  0.998  1.0
  Li  Li2  1  0.748  0.750  0.998  1.0
  Mg  Mg3  1  0.337  0.000  0.337  1.0
[/CIF]
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The crystal structure described by Li3Mg crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(1), six equivalent Li(2), and four equivalent Mg(1) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with four equivalent Mg(1)Li10Mg2 cuboctahedra, corners with fourteen equivalent Li(1)Li8Mg4 cuboctahedra, edges with two equivalent Li(1)Li8Mg4 cuboctahedra, edges with four equivalent Mg(1)Li10Mg2 cuboctahedra, edges with twelve equivalent Li(2)Li9Mg3 cuboctahedra, faces with two equivalent Li(1)Li8Mg4 cuboctahedra, faces with six equivalent Mg(1)Li10Mg2 cuboctahedra, and faces with twelve equivalent Li(2)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(1), six equivalent Li(2), and three equivalent Mg(1) atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Li(1)Li8Mg4 cuboctahedra, edges with six equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li10Mg2 cuboctahedra, faces with six equivalent Li(1)Li8Mg4 cuboctahedra, faces with six equivalent Mg(1)Li10Mg2 cuboctahedra, and faces with eight equivalent Li(2)Li9Mg3 cuboctahedra. Mg(1) is bonded to four equivalent Li(1), six equivalent Li(2), and two equivalent Mg(1) atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with four equivalent Li(1)Li8Mg4 cuboctahedra, corners with fourteen equivalent Mg(1)Li10Mg2 cuboctahedra, edges with two equivalent Mg(1)Li10Mg2 cuboctahedra, edges with four equivalent Li(1)Li8Mg4 cuboctahedra, edges with twelve equivalent Li(2)Li9Mg3 cuboctahedra, faces with two equivalent Mg(1)Li10Mg2 cuboctahedra, faces with six equivalent Li(1)Li8Mg4 cuboctahedra, and faces with twelve equivalent Li(2)Li9Mg3 cuboctahedra. is represented by the CIF card [CIF]
data_Li3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.851
_cell_length_b   5.851
_cell_length_c   5.851
_cell_angle_alpha   149.317
_cell_angle_beta   126.486
_cell_angle_gamma   62.958
_symmetry_Int_Tables_number   1
_cell_volume   81.404
_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  0.834  0.500  0.334  1.0
  Li  Li1  1  0.248  0.250  0.998  1.0
  Li  Li2  1  0.748  0.750  0.998  1.0
  Mg  Mg3  1  0.337  0.000  0.337  1.0
[/CIF]
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