The material described by Li4(Cu2Al)3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 16-coordinate geometry to three equivalent Li(1), nine equivalent Cu(1), one Al(2), and three equivalent Al(1) atoms. In the second Li site, Li(1) is bonded in a 16-coordinate geometry to three equivalent Li(1), nine equivalent Cu(1), one Al(2), and three equivalent Al(1) atoms. In the third Li site, Li(2) is bonded in a 6-coordinate geometry to six equivalent Cu(1) and six Al(2,2) atoms. In the fourth Li site, Li(3) is bonded in a 6-coordinate geometry to six equivalent Cu(1) and six Al(2,2) atoms. Cu(1) is bonded to one Li(2); one Li(3); three Li(1,1); four equivalent Cu(1); one Al(1); and two equivalent Al(2) atoms to form CuLi5Al3Cu4 cuboctahedra that share corners with two equivalent Al(1)Li6Cu6 cuboctahedra, corners with thirteen equivalent Cu(1)Li5Al3Cu4 cuboctahedra, edges with five equivalent Cu(1)Li5Al3Cu4 cuboctahedra, faces with three equivalent Al(1)Li6Cu6 cuboctahedra, and faces with ten equivalent Cu(1)Li5Al3Cu4 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to six Li(1,1) and six equivalent Cu(1) atoms to form AlLi6Cu6 cuboctahedra that share corners with twelve equivalent Cu(1)Li5Al3Cu4 cuboctahedra, edges with six equivalent Al(1)Li6Cu6 cuboctahedra, and faces with eighteen equivalent Cu(1)Li5Al3Cu4 cuboctahedra. In the second Al site, Al(2) is bonded in a 14-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Li(3), six equivalent Cu(1), and one Al(2) atom. In the third Al site, Al(2) is bonded in a 14-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Li(3), six equivalent Cu(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4(AlCu2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.904
_cell_length_b   4.904
_cell_length_c   17.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   362.933
_cell_formula_units_Z   2
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  0.333  0.667  0.521  1.0
  Li  Li1  1  0.667  0.333  0.479  1.0
  Li  Li2  1  0.667  0.333  0.021  1.0
  Li  Li3  1  0.333  0.667  0.979  1.0
  Li  Li4  1  0.333  0.667  0.250  1.0
  Li  Li5  1  0.667  0.333  0.750  1.0
  Li  Li6  1  0.000  0.000  0.250  1.0
  Li  Li7  1  0.000  0.000  0.750  1.0
  Al  Al8  1  0.000  0.000  0.000  1.0
  Al  Al9  1  0.000  0.000  0.500  1.0
  Al  Al10  1  0.333  0.667  0.671  1.0
  Al  Al11  1  0.667  0.333  0.329  1.0
  Al  Al12  1  0.667  0.333  0.171  1.0
  Al  Al13  1  0.333  0.667  0.829  1.0
  Cu  Cu14  1  0.169  0.337  0.117  1.0
  Cu  Cu15  1  0.831  0.663  0.883  1.0
  Cu  Cu16  1  0.663  0.831  0.117  1.0
  Cu  Cu17  1  0.831  0.663  0.617  1.0
  Cu  Cu18  1  0.337  0.169  0.883  1.0
  Cu  Cu19  1  0.169  0.337  0.383  1.0
  Cu  Cu20  1  0.169  0.831  0.117  1.0
  Cu  Cu21  1  0.337  0.169  0.617  1.0
  Cu  Cu22  1  0.831  0.169  0.883  1.0
  Cu  Cu23  1  0.663  0.831  0.383  1.0
  Cu  Cu24  1  0.831  0.169  0.617  1.0
  Cu  Cu25  1  0.169  0.831  0.383  1.0
[/CIF]
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The material described by Li4(Cu2Al)3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 16-coordinate geometry to three equivalent Li(1), nine equivalent Cu(1), one Al(2), and three equivalent Al(1) atoms. In the second Li site, Li(1) is bonded in a 16-coordinate geometry to three equivalent Li(1), nine equivalent Cu(1), one Al(2), and three equivalent Al(1) atoms. In the third Li site, Li(2) is bonded in a 6-coordinate geometry to six equivalent Cu(1) and six Al(2,2) atoms. In the fourth Li site, Li(3) is bonded in a 6-coordinate geometry to six equivalent Cu(1) and six Al(2,2) atoms. Cu(1) is bonded to one Li(2); one Li(3); three Li(1,1); four equivalent Cu(1); one Al(1); and two equivalent Al(2) atoms to form CuLi5Al3Cu4 cuboctahedra that share corners with two equivalent Al(1)Li6Cu6 cuboctahedra, corners with thirteen equivalent Cu(1)Li5Al3Cu4 cuboctahedra, edges with five equivalent Cu(1)Li5Al3Cu4 cuboctahedra, faces with three equivalent Al(1)Li6Cu6 cuboctahedra, and faces with ten equivalent Cu(1)Li5Al3Cu4 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to six Li(1,1) and six equivalent Cu(1) atoms to form AlLi6Cu6 cuboctahedra that share corners with twelve equivalent Cu(1)Li5Al3Cu4 cuboctahedra, edges with six equivalent Al(1)Li6Cu6 cuboctahedra, and faces with eighteen equivalent Cu(1)Li5Al3Cu4 cuboctahedra. In the second Al site, Al(2) is bonded in a 14-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Li(3), six equivalent Cu(1), and one Al(2) atom. In the third Al site, Al(2) is bonded in a 14-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Li(3), six equivalent Cu(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4(AlCu2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.904
_cell_length_b   4.904
_cell_length_c   17.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   362.933
_cell_formula_units_Z   2
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  0.333  0.667  0.521  1.0
  Li  Li1  1  0.667  0.333  0.479  1.0
  Li  Li2  1  0.667  0.333  0.021  1.0
  Li  Li3  1  0.333  0.667  0.979  1.0
  Li  Li4  1  0.333  0.667  0.250  1.0
  Li  Li5  1  0.667  0.333  0.750  1.0
  Li  Li6  1  0.000  0.000  0.250  1.0
  Li  Li7  1  0.000  0.000  0.750  1.0
  Al  Al8  1  0.000  0.000  0.000  1.0
  Al  Al9  1  0.000  0.000  0.500  1.0
  Al  Al10  1  0.333  0.667  0.671  1.0
  Al  Al11  1  0.667  0.333  0.329  1.0
  Al  Al12  1  0.667  0.333  0.171  1.0
  Al  Al13  1  0.333  0.667  0.829  1.0
  Cu  Cu14  1  0.169  0.337  0.117  1.0
  Cu  Cu15  1  0.831  0.663  0.883  1.0
  Cu  Cu16  1  0.663  0.831  0.117  1.0
  Cu  Cu17  1  0.831  0.663  0.617  1.0
  Cu  Cu18  1  0.337  0.169  0.883  1.0
  Cu  Cu19  1  0.169  0.337  0.383  1.0
  Cu  Cu20  1  0.169  0.831  0.117  1.0
  Cu  Cu21  1  0.337  0.169  0.617  1.0
  Cu  Cu22  1  0.831  0.169  0.883  1.0
  Cu  Cu23  1  0.663  0.831  0.383  1.0
  Cu  Cu24  1  0.831  0.169  0.617  1.0
  Cu  Cu25  1  0.169  0.831  0.383  1.0
[/CIF]
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