The material described by MgYAl4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded in a 16-coordinate geometry to three equivalent Mg(1), one Y(1), three equivalent Al(1), and nine equivalent Al(3) atoms. Y(1) is bonded in a 16-coordinate geometry to one Mg(1), three equivalent Y(1), three equivalent Al(2), and nine equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent Mg(1) and six equivalent Al(3) atoms to form AlMg6Al6 cuboctahedra that share corners with twelve equivalent Al(3)Y3Mg3Al6 cuboctahedra, edges with six equivalent Al(1)Mg6Al6 cuboctahedra, faces with two equivalent Al(2)Y6Al6 cuboctahedra, and faces with eighteen equivalent Al(3)Y3Mg3Al6 cuboctahedra. In the second Al site, Al(2) is bonded to six equivalent Y(1) and six equivalent Al(3) atoms to form AlY6Al6 cuboctahedra that share corners with twelve equivalent Al(3)Y3Mg3Al6 cuboctahedra, edges with six equivalent Al(2)Y6Al6 cuboctahedra, faces with two equivalent Al(1)Mg6Al6 cuboctahedra, and faces with eighteen equivalent Al(3)Y3Mg3Al6 cuboctahedra. In the third Al site, Al(3) is bonded to three equivalent Mg(1), three equivalent Y(1), one Al(1), one Al(2), and four equivalent Al(3) atoms to form AlY3Mg3Al6 cuboctahedra that share corners with two equivalent Al(1)Mg6Al6 cuboctahedra, corners with two equivalent Al(2)Y6Al6 cuboctahedra, corners with fourteen equivalent Al(3)Y3Mg3Al6 cuboctahedra, edges with six equivalent Al(3)Y3Mg3Al6 cuboctahedra, faces with three equivalent Al(1)Mg6Al6 cuboctahedra, faces with three equivalent Al(2)Y6Al6 cuboctahedra, and faces with twelve equivalent Al(3)Y3Mg3Al6 cuboctahedra. is represented by the CIF card [CIF]
data_YMgAl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.521
_cell_length_c   8.913
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   235.262
_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
  Y  Y0  1  0.667  0.333  0.930  1.0
  Y  Y1  1  0.333  0.667  0.070  1.0
  Mg  Mg2  1  0.333  0.667  0.441  1.0
  Mg  Mg3  1  0.667  0.333  0.559  1.0
  Al  Al4  1  0.000  0.000  0.500  1.0
  Al  Al5  1  0.000  0.000  0.000  1.0
  Al  Al6  1  0.830  0.170  0.252  1.0
  Al  Al7  1  0.830  0.660  0.252  1.0
  Al  Al8  1  0.340  0.170  0.252  1.0
  Al  Al9  1  0.170  0.830  0.748  1.0
  Al  Al10  1  0.170  0.340  0.748  1.0
  Al  Al11  1  0.660  0.830  0.748  1.0
[/CIF]
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The material described by MgYAl4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded in a 16-coordinate geometry to three equivalent Mg(1), one Y(1), three equivalent Al(1), and nine equivalent Al(3) atoms. Y(1) is bonded in a 16-coordinate geometry to one Mg(1), three equivalent Y(1), three equivalent Al(2), and nine equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent Mg(1) and six equivalent Al(3) atoms to form AlMg6Al6 cuboctahedra that share corners with twelve equivalent Al(3)Y3Mg3Al6 cuboctahedra, edges with six equivalent Al(1)Mg6Al6 cuboctahedra, faces with two equivalent Al(2)Y6Al6 cuboctahedra, and faces with eighteen equivalent Al(3)Y3Mg3Al6 cuboctahedra. In the second Al site, Al(2) is bonded to six equivalent Y(1) and six equivalent Al(3) atoms to form AlY6Al6 cuboctahedra that share corners with twelve equivalent Al(3)Y3Mg3Al6 cuboctahedra, edges with six equivalent Al(2)Y6Al6 cuboctahedra, faces with two equivalent Al(1)Mg6Al6 cuboctahedra, and faces with eighteen equivalent Al(3)Y3Mg3Al6 cuboctahedra. In the third Al site, Al(3) is bonded to three equivalent Mg(1), three equivalent Y(1), one Al(1), one Al(2), and four equivalent Al(3) atoms to form AlY3Mg3Al6 cuboctahedra that share corners with two equivalent Al(1)Mg6Al6 cuboctahedra, corners with two equivalent Al(2)Y6Al6 cuboctahedra, corners with fourteen equivalent Al(3)Y3Mg3Al6 cuboctahedra, edges with six equivalent Al(3)Y3Mg3Al6 cuboctahedra, faces with three equivalent Al(1)Mg6Al6 cuboctahedra, faces with three equivalent Al(2)Y6Al6 cuboctahedra, and faces with twelve equivalent Al(3)Y3Mg3Al6 cuboctahedra. is represented by the CIF card [CIF]
data_YMgAl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.521
_cell_length_c   8.913
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   235.262
_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
  Y  Y0  1  0.667  0.333  0.930  1.0
  Y  Y1  1  0.333  0.667  0.070  1.0
  Mg  Mg2  1  0.333  0.667  0.441  1.0
  Mg  Mg3  1  0.667  0.333  0.559  1.0
  Al  Al4  1  0.000  0.000  0.500  1.0
  Al  Al5  1  0.000  0.000  0.000  1.0
  Al  Al6  1  0.830  0.170  0.252  1.0
  Al  Al7  1  0.830  0.660  0.252  1.0
  Al  Al8  1  0.340  0.170  0.252  1.0
  Al  Al9  1  0.170  0.830  0.748  1.0
  Al  Al10  1  0.170  0.340  0.748  1.0
  Al  Al11  1  0.660  0.830  0.748  1.0
[/CIF]
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