The material structure described by Mg6ZnSn 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 Zn(1), and two equivalent Sn(1) atoms to form distorted MgMg8Zn2Sn2 cuboctahedra that share corners with four equivalent Zn(1)Mg10Sn2 cuboctahedra, corners with four equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Zn(1)Mg10Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), two equivalent Zn(1), and two equivalent Sn(1) atoms. 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 Zn(1) atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Zn2 cuboctahedra, edges with four equivalent Zn(1)Mg10Sn2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Sn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, and faces with six equivalent Sn(1)Mg10Zn2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Sn(1) atoms. Zn(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form ZnMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with six equivalent Zn(1)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra. Sn(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zn(1) atoms to form SnMg10Zn2 cuboctahedra that share corners with four equivalent Zn(1)Mg10Sn2 cuboctahedra, corners with six equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Zn(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Zn2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   6.329
_cell_length_c   6.329
_cell_angle_alpha   118.371
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.480
_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  0.500  0.166  0.334  1.0
  Mg  Mg1  1  0.500  0.666  0.834  1.0
  Mg  Mg2  1  0.000  0.323  0.155  1.0
  Mg  Mg3  1  1.000  0.845  0.677  1.0
  Mg  Mg4  1  0.000  0.330  0.670  1.0
  Mg  Mg5  1  0.000  0.836  0.164  1.0
  Sn  Sn6  1  0.500  0.666  0.334  1.0
  Zn  Zn7  1  0.500  0.167  0.833  1.0
[/CIF]
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The material structure described by Mg6ZnSn 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 Zn(1), and two equivalent Sn(1) atoms to form distorted MgMg8Zn2Sn2 cuboctahedra that share corners with four equivalent Zn(1)Mg10Sn2 cuboctahedra, corners with four equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Zn(1)Mg10Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), two equivalent Zn(1), and two equivalent Sn(1) atoms. 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 Zn(1) atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Zn2 cuboctahedra, edges with four equivalent Zn(1)Mg10Sn2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Sn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, and faces with six equivalent Sn(1)Mg10Zn2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Sn(1) atoms. Zn(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form ZnMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with six equivalent Zn(1)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra. Sn(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zn(1) atoms to form SnMg10Zn2 cuboctahedra that share corners with four equivalent Zn(1)Mg10Sn2 cuboctahedra, corners with six equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Zn(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zn2Sn2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Zn2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   6.329
_cell_length_c   6.329
_cell_angle_alpha   118.371
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.480
_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  0.500  0.166  0.334  1.0
  Mg  Mg1  1  0.500  0.666  0.834  1.0
  Mg  Mg2  1  0.000  0.323  0.155  1.0
  Mg  Mg3  1  1.000  0.845  0.677  1.0
  Mg  Mg4  1  0.000  0.330  0.670  1.0
  Mg  Mg5  1  0.000  0.836  0.164  1.0
  Sn  Sn6  1  0.500  0.666  0.334  1.0
  Zn  Zn7  1  0.500  0.167  0.833  1.0
[/CIF]
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