The compound described by Mg6ZrSb crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) 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 Zr(1), and two equivalent Sb(1) atoms. In the second Mg site, Mg(1) 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 Zr(1), and two equivalent Sb(1) atoms. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(1,1,1); four Mg(3,3); and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent Zr(1)Mg10Sb2 cuboctahedra; corners with six equivalent Mg(2)Mg10Zr2 cuboctahedra; edges with two equivalent Zr(1)Mg10Sb2 cuboctahedra; edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra; edges with eight Mg(3,3)Mg8Zr2Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra; faces with two equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; and faces with six equivalent Sb(1)Mg10Zr2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Sb(1) atoms to form distorted MgMg8Zr2Sb2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra; corners with four equivalent Sb(1)Mg10Zr2 cuboctahedra; corners with ten Mg(3,3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra; edges with two equivalent Mg(3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Zr2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra; edges with four equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra; faces with two equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Zr2 cuboctahedra; and faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Sb(1) atoms to form distorted MgMg8Zr2Sb2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra; corners with four equivalent Sb(1)Mg10Zr2 cuboctahedra; corners with ten Mg(3,3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra; edges with two equivalent Mg(3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Zr2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra; edges with four equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra; faces with two equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Zr2 cuboctahedra; and faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra. In the sixth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four Mg(3,3); and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10Zr2 cuboctahedra; corners with six equivalent Mg(4)Mg10Sb2 cuboctahedra; corners with eight Mg(3,3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Zr2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra; edges with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra; faces with two equivalent Sb(1)Mg10Zr2 cuboctahedra; faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; and faces with six equivalent Zr(1)Mg10Sb2 cuboctahedra. In the seventh Mg site, Mg(1) 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 Zr(1), and two equivalent Sb(1) atoms. Zr(1) is bonded to two equivalent Mg(2); four Mg(1,1,1); four Mg(3,3); and two equivalent Sb(1) atoms to form distorted ZrMg10Sb2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zr2 cuboctahedra; corners with six equivalent Zr(1)Mg10Sb2 cuboctahedra; edges with two equivalent Mg(2)Mg10Zr2 cuboctahedra; edges with four equivalent Sb(1)Mg10Zr2 cuboctahedra; edges with eight Mg(3,3)Mg8Zr2Sb2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra; faces with two equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Zr2 cuboctahedra; faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; and faces with six equivalent Mg(4)Mg10Sb2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(4); four Mg(1,1); four Mg(3,3); and two equivalent Zr(1) atoms to form SbMg10Zr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra; corners with six equivalent Sb(1)Mg10Zr2 cuboctahedra; corners with eight Mg(3,3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra; edges with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; edges with four equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra; faces with two equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Zr2 cuboctahedra; faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; and faces with six equivalent Mg(2)Mg10Zr2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZrSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.049
_cell_length_b   6.381
_cell_length_c   6.381
_cell_angle_alpha   118.361
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.886
_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
  Mg  Mg0  1  0.000  0.676  0.838  1.0
  Mg  Mg1  1  1.000  0.162  0.324  1.0
  Mg  Mg2  1  0.000  0.665  0.335  1.0
  Mg  Mg3  1  0.500  0.828  0.663  1.0
  Mg  Mg4  1  0.500  0.337  0.172  1.0
  Mg  Mg5  1  0.500  0.833  0.167  1.0
  Sb  Sb6  1  0.500  0.331  0.669  1.0
  Zr  Zr7  1  0.000  0.168  0.832  1.0
[/CIF]
.
The compound described by Mg6ZrSb crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) 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 Zr(1), and two equivalent Sb(1) atoms. In the second Mg site, Mg(1) 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 Zr(1), and two equivalent Sb(1) atoms. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(1,1,1); four Mg(3,3); and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent Zr(1)Mg10Sb2 cuboctahedra; corners with six equivalent Mg(2)Mg10Zr2 cuboctahedra; edges with two equivalent Zr(1)Mg10Sb2 cuboctahedra; edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra; edges with eight Mg(3,3)Mg8Zr2Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra; faces with two equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; and faces with six equivalent Sb(1)Mg10Zr2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Sb(1) atoms to form distorted MgMg8Zr2Sb2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra; corners with four equivalent Sb(1)Mg10Zr2 cuboctahedra; corners with ten Mg(3,3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra; edges with two equivalent Mg(3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Zr2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra; edges with four equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra; faces with two equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Zr2 cuboctahedra; and faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Sb(1) atoms to form distorted MgMg8Zr2Sb2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra; corners with four equivalent Sb(1)Mg10Zr2 cuboctahedra; corners with ten Mg(3,3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra; edges with two equivalent Mg(3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Zr2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra; edges with four equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra; faces with two equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Zr2 cuboctahedra; and faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra. In the sixth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four Mg(3,3); and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10Zr2 cuboctahedra; corners with six equivalent Mg(4)Mg10Sb2 cuboctahedra; corners with eight Mg(3,3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Sb(1)Mg10Zr2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra; edges with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra; faces with two equivalent Sb(1)Mg10Zr2 cuboctahedra; faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; and faces with six equivalent Zr(1)Mg10Sb2 cuboctahedra. In the seventh Mg site, Mg(1) 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 Zr(1), and two equivalent Sb(1) atoms. Zr(1) is bonded to two equivalent Mg(2); four Mg(1,1,1); four Mg(3,3); and two equivalent Sb(1) atoms to form distorted ZrMg10Sb2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zr2 cuboctahedra; corners with six equivalent Zr(1)Mg10Sb2 cuboctahedra; edges with two equivalent Mg(2)Mg10Zr2 cuboctahedra; edges with four equivalent Sb(1)Mg10Zr2 cuboctahedra; edges with eight Mg(3,3)Mg8Zr2Sb2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra; faces with two equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Zr2 cuboctahedra; faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; and faces with six equivalent Mg(4)Mg10Sb2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(4); four Mg(1,1); four Mg(3,3); and two equivalent Zr(1) atoms to form SbMg10Zr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra; corners with six equivalent Sb(1)Mg10Zr2 cuboctahedra; corners with eight Mg(3,3)Mg8Zr2Sb2 cuboctahedra; edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra; edges with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; edges with four equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra; faces with two equivalent Zr(1)Mg10Sb2 cuboctahedra; faces with two equivalent Sb(1)Mg10Zr2 cuboctahedra; faces with four Mg(3,3)Mg8Zr2Sb2 cuboctahedra; and faces with six equivalent Mg(2)Mg10Zr2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZrSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.049
_cell_length_b   6.381
_cell_length_c   6.381
_cell_angle_alpha   118.361
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.886
_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
  Mg  Mg0  1  0.000  0.676  0.838  1.0
  Mg  Mg1  1  1.000  0.162  0.324  1.0
  Mg  Mg2  1  0.000  0.665  0.335  1.0
  Mg  Mg3  1  0.500  0.828  0.663  1.0
  Mg  Mg4  1  0.500  0.337  0.172  1.0
  Mg  Mg5  1  0.500  0.833  0.167  1.0
  Sb  Sb6  1  0.500  0.331  0.669  1.0
  Zr  Zr7  1  0.000  0.168  0.832  1.0
[/CIF]
.