The crystal structure described by Mg6FeAl crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Al(1) atoms to form distorted MgMg8Al2Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Al2 cuboctahedra, corners with four equivalent Al(1)Mg10Fe2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Al2 cuboctahedra, edges with two equivalent Al(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg10Al2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Al2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Al2 cuboctahedra, faces with two equivalent Al(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Al2Fe2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Al(1) atoms to form distorted MgMg8Al2Fe2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Al2 cuboctahedra, corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Mg(3)Mg10Al2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with four equivalent Fe(1)Mg10Al2 cuboctahedra, edges with four equivalent Al(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Al2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Al2 cuboctahedra, faces with two equivalent Al(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Al2Fe2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Al(1) atoms to form distorted MgMg10Al2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with six equivalent Mg(3)Mg10Al2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with four equivalent Al(1)Mg10Fe2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Al2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Al(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, and faces with six equivalent Fe(1)Mg10Al2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Al2 cuboctahedra, corners with six equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Mg(3)Mg10Al2 cuboctahedra, edges with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with four equivalent Fe(1)Mg10Al2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Al2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Al2 cuboctahedra, faces with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, and faces with six equivalent Al(1)Mg10Fe2 cuboctahedra. Fe(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Al(1) atoms to form FeMg10Al2 cuboctahedra that share corners with four equivalent Al(1)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10Al2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Al(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Al2 cuboctahedra, faces with two equivalent Al(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Al2 cuboctahedra. Al(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Fe(1) atoms to form AlMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Al2 cuboctahedra, corners with six equivalent Al(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Al2 cuboctahedra, edges with four equivalent Mg(3)Mg10Al2 cuboctahedra, edges with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Al2 cuboctahedra, faces with two equivalent Fe(1)Mg10Al2 cuboctahedra, faces with two equivalent Al(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Fe2 cuboctahedra. is represented by the CIF file [CIF]
data_Mg6AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.914
_cell_length_b   6.020
_cell_length_c   6.122
_cell_angle_alpha   119.448
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   157.700
_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
  Al  Al0  1  0.500  0.169  0.338  1.0
  Fe  Fe1  1  0.500  0.669  0.338  1.0
  Mg  Mg2  1  0.500  0.669  0.836  1.0
  Mg  Mg3  1  0.500  0.167  0.836  1.0
  Mg  Mg4  1  1.000  0.829  0.172  1.0
  Mg  Mg5  1  1.000  0.343  0.172  1.0
  Mg  Mg6  1  1.000  0.330  0.659  1.0
  Mg  Mg7  1  1.000  0.824  0.648  1.0
[/CIF]
.
The crystal structure described by Mg6FeAl crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Al(1) atoms to form distorted MgMg8Al2Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Al2 cuboctahedra, corners with four equivalent Al(1)Mg10Fe2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Al2 cuboctahedra, edges with two equivalent Al(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg10Al2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Al2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Al2 cuboctahedra, faces with two equivalent Al(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Al2Fe2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Al(1) atoms to form distorted MgMg8Al2Fe2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Al2 cuboctahedra, corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Mg(3)Mg10Al2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with four equivalent Fe(1)Mg10Al2 cuboctahedra, edges with four equivalent Al(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Al2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Al2 cuboctahedra, faces with two equivalent Al(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Al2Fe2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Al(1) atoms to form distorted MgMg10Al2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with six equivalent Mg(3)Mg10Al2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with four equivalent Al(1)Mg10Fe2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Al2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Al(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, and faces with six equivalent Fe(1)Mg10Al2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Al2 cuboctahedra, corners with six equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Mg(3)Mg10Al2 cuboctahedra, edges with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, edges with four equivalent Fe(1)Mg10Al2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Al2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Al2 cuboctahedra, faces with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, and faces with six equivalent Al(1)Mg10Fe2 cuboctahedra. Fe(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Al(1) atoms to form FeMg10Al2 cuboctahedra that share corners with four equivalent Al(1)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10Al2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Al(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Al2 cuboctahedra, faces with two equivalent Al(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Al2 cuboctahedra. Al(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Fe(1) atoms to form AlMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Al2 cuboctahedra, corners with six equivalent Al(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Al2 cuboctahedra, edges with four equivalent Mg(3)Mg10Al2 cuboctahedra, edges with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Al2 cuboctahedra, faces with two equivalent Fe(1)Mg10Al2 cuboctahedra, faces with two equivalent Al(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(1)Mg8Al2Fe2 cuboctahedra, faces with four equivalent Mg(2)Mg8Al2Fe2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Fe2 cuboctahedra. is represented by the CIF file [CIF]
data_Mg6AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.914
_cell_length_b   6.020
_cell_length_c   6.122
_cell_angle_alpha   119.448
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   157.700
_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
  Al  Al0  1  0.500  0.169  0.338  1.0
  Fe  Fe1  1  0.500  0.669  0.338  1.0
  Mg  Mg2  1  0.500  0.669  0.836  1.0
  Mg  Mg3  1  0.500  0.167  0.836  1.0
  Mg  Mg4  1  1.000  0.829  0.172  1.0
  Mg  Mg5  1  1.000  0.343  0.172  1.0
  Mg  Mg6  1  1.000  0.330  0.659  1.0
  Mg  Mg7  1  1.000  0.824  0.648  1.0
[/CIF]
.