The crystal structure described by Mg6FeSb crystallizes in the orthorhombic Amm2 space group. There are nine 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 Sb(1) atoms to form distorted MgMg8Fe2Sb2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sb2 cuboctahedra; corners with four equivalent Sb(1)Mg10Fe2 cuboctahedra; corners with ten Mg(1,1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Mg(1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Fe2 cuboctahedra; and faces with four Mg(1,1)Mg8Fe2Sb2 cuboctahedra. In the second 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 Sb(1) atoms to form distorted MgMg8Fe2Sb2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sb2 cuboctahedra; corners with four equivalent Sb(1)Mg10Fe2 cuboctahedra; corners with ten Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Mg(1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Fe2 cuboctahedra; and faces with four Mg(1,1)Mg8Fe2Sb2 cuboctahedra. In the third Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sb(1) atoms. In the fourth Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sb(1) atoms. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(4); four Mg(1,1); four Mg(2,2,2,2); and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sb2 cuboctahedra; edges with eight Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with four Mg(1,1)Mg8Fe2Sb2 cuboctahedra; and faces with six equivalent Sb(1)Mg10Fe2 cuboctahedra. In the sixth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3); four Mg(1,1); four Mg(2,2,2,2); and two equivalent Sb(1) atoms. In the seventh 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 Sb(1) atoms to form distorted MgMg8Fe2Sb2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sb2 cuboctahedra; corners with four equivalent Sb(1)Mg10Fe2 cuboctahedra; corners with ten Mg(1,1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Mg(1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Fe2 cuboctahedra; and faces with four Mg(1,1)Mg8Fe2Sb2 cuboctahedra. In the eighth Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sb(1) atoms. In the ninth Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sb(1) atoms. Fe(1) is bonded to two equivalent Mg(3); four Mg(1,1,1); four Mg(2,2); and two equivalent Sb(1) atoms to form FeMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10Fe2 cuboctahedra; corners with six equivalent Fe(1)Mg10Sb2 cuboctahedra; corners with eight Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Fe2 cuboctahedra; and faces with four Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(4); four Mg(1,1,1); four Mg(2,2); and two equivalent Fe(1) atoms to form SbMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sb2 cuboctahedra; corners with six equivalent Sb(1)Mg10Fe2 cuboctahedra; corners with eight Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sb2 cuboctahedra; edges with four Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Fe2 cuboctahedra; faces with four Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; and faces with six equivalent Mg(3)Mg10Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.847
_cell_length_b   6.087
_cell_length_c   6.087
_cell_angle_alpha   119.961
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.601
_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
  Fe  Fe0  1  0.000  0.165  0.835  1.0
  Mg  Mg1  1  1.000  0.169  0.336  1.0
  Mg  Mg2  1  1.000  0.664  0.831  1.0
  Mg  Mg3  1  0.500  0.318  0.147  1.0
  Mg  Mg4  1  0.500  0.853  0.682  1.0
  Mg  Mg5  1  0.500  0.325  0.675  1.0
  Mg  Mg6  1  0.500  0.838  0.162  1.0
  Sb  Sb7  1  0.000  0.668  0.332  1.0
[/CIF]
.
The crystal structure described by Mg6FeSb crystallizes in the orthorhombic Amm2 space group. There are nine 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 Sb(1) atoms to form distorted MgMg8Fe2Sb2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sb2 cuboctahedra; corners with four equivalent Sb(1)Mg10Fe2 cuboctahedra; corners with ten Mg(1,1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Mg(1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Fe2 cuboctahedra; and faces with four Mg(1,1)Mg8Fe2Sb2 cuboctahedra. In the second 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 Sb(1) atoms to form distorted MgMg8Fe2Sb2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sb2 cuboctahedra; corners with four equivalent Sb(1)Mg10Fe2 cuboctahedra; corners with ten Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Mg(1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Fe2 cuboctahedra; and faces with four Mg(1,1)Mg8Fe2Sb2 cuboctahedra. In the third Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sb(1) atoms. In the fourth Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sb(1) atoms. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(4); four Mg(1,1); four Mg(2,2,2,2); and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sb2 cuboctahedra; edges with eight Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with four Mg(1,1)Mg8Fe2Sb2 cuboctahedra; and faces with six equivalent Sb(1)Mg10Fe2 cuboctahedra. In the sixth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3); four Mg(1,1); four Mg(2,2,2,2); and two equivalent Sb(1) atoms. In the seventh 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 Sb(1) atoms to form distorted MgMg8Fe2Sb2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sb2 cuboctahedra; corners with four equivalent Sb(1)Mg10Fe2 cuboctahedra; corners with ten Mg(1,1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Mg(1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Fe2 cuboctahedra; and faces with four Mg(1,1)Mg8Fe2Sb2 cuboctahedra. In the eighth Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sb(1) atoms. In the ninth Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sb(1) atoms. Fe(1) is bonded to two equivalent Mg(3); four Mg(1,1,1); four Mg(2,2); and two equivalent Sb(1) atoms to form FeMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10Fe2 cuboctahedra; corners with six equivalent Fe(1)Mg10Sb2 cuboctahedra; corners with eight Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Fe2 cuboctahedra; and faces with four Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(4); four Mg(1,1,1); four Mg(2,2); and two equivalent Fe(1) atoms to form SbMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sb2 cuboctahedra; corners with six equivalent Sb(1)Mg10Fe2 cuboctahedra; corners with eight Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sb2 cuboctahedra; edges with four Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Fe2 cuboctahedra; faces with four Mg(1,1,1)Mg8Fe2Sb2 cuboctahedra; and faces with six equivalent Mg(3)Mg10Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.847
_cell_length_b   6.087
_cell_length_c   6.087
_cell_angle_alpha   119.961
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.601
_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
  Fe  Fe0  1  0.000  0.165  0.835  1.0
  Mg  Mg1  1  1.000  0.169  0.336  1.0
  Mg  Mg2  1  1.000  0.664  0.831  1.0
  Mg  Mg3  1  0.500  0.318  0.147  1.0
  Mg  Mg4  1  0.500  0.853  0.682  1.0
  Mg  Mg5  1  0.500  0.325  0.675  1.0
  Mg  Mg6  1  0.500  0.838  0.162  1.0
  Sb  Sb7  1  0.000  0.668  0.332  1.0
[/CIF]
.