The material described by MgZn2 crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to three equivalent Mg(1), three equivalent Zn(2), and six equivalent Zn(1) atoms to form MgMg3Zn9 cuboctahedra that share corners with nine equivalent Mg(1)Mg3Zn9 cuboctahedra, corners with nine equivalent Zn(2)Mg6Zn6 cuboctahedra, edges with six equivalent Mg(1)Mg3Zn9 cuboctahedra, edges with twelve equivalent Zn(1)Mg4Zn8 cuboctahedra, faces with three equivalent Zn(2)Mg6Zn6 cuboctahedra, faces with five equivalent Mg(1)Mg3Zn9 cuboctahedra, and faces with twelve equivalent Zn(1)Mg4Zn8 cuboctahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Mg(1), two equivalent Zn(2), and six equivalent Zn(1) atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen equivalent Zn(1)Mg4Zn8 cuboctahedra, edges with four equivalent Zn(2)Mg6Zn6 cuboctahedra, edges with six equivalent Zn(1)Mg4Zn8 cuboctahedra, edges with eight equivalent Mg(1)Mg3Zn9 cuboctahedra, faces with four equivalent Zn(2)Mg6Zn6 cuboctahedra, faces with eight equivalent Mg(1)Mg3Zn9 cuboctahedra, and faces with eight equivalent Zn(1)Mg4Zn8 cuboctahedra. In the second Zn site, Zn(2) is bonded to six equivalent Mg(1) and six equivalent Zn(1) atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen equivalent Mg(1)Mg3Zn9 cuboctahedra, edges with six equivalent Zn(2)Mg6Zn6 cuboctahedra, edges with twelve equivalent Zn(1)Mg4Zn8 cuboctahedra, faces with two equivalent Zn(2)Mg6Zn6 cuboctahedra, faces with six equivalent Mg(1)Mg3Zn9 cuboctahedra, and faces with twelve equivalent Zn(1)Mg4Zn8 cuboctahedra. is represented by the CIF file [CIF]
data_MgZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.973
_cell_length_b   4.973
_cell_length_c   4.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   102.215
_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
  Mg  Mg0  1  0.667  0.333  0.500  1.0
  Mg  Mg1  1  0.333  0.667  0.500  1.0
  Zn  Zn2  1  0.000  0.320  0.000  1.0
  Zn  Zn3  1  0.680  0.680  0.000  1.0
  Zn  Zn4  1  0.320  0.000  0.000  1.0
  Zn  Zn5  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by MgZn2 crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to three equivalent Mg(1), three equivalent Zn(2), and six equivalent Zn(1) atoms to form MgMg3Zn9 cuboctahedra that share corners with nine equivalent Mg(1)Mg3Zn9 cuboctahedra, corners with nine equivalent Zn(2)Mg6Zn6 cuboctahedra, edges with six equivalent Mg(1)Mg3Zn9 cuboctahedra, edges with twelve equivalent Zn(1)Mg4Zn8 cuboctahedra, faces with three equivalent Zn(2)Mg6Zn6 cuboctahedra, faces with five equivalent Mg(1)Mg3Zn9 cuboctahedra, and faces with twelve equivalent Zn(1)Mg4Zn8 cuboctahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Mg(1), two equivalent Zn(2), and six equivalent Zn(1) atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen equivalent Zn(1)Mg4Zn8 cuboctahedra, edges with four equivalent Zn(2)Mg6Zn6 cuboctahedra, edges with six equivalent Zn(1)Mg4Zn8 cuboctahedra, edges with eight equivalent Mg(1)Mg3Zn9 cuboctahedra, faces with four equivalent Zn(2)Mg6Zn6 cuboctahedra, faces with eight equivalent Mg(1)Mg3Zn9 cuboctahedra, and faces with eight equivalent Zn(1)Mg4Zn8 cuboctahedra. In the second Zn site, Zn(2) is bonded to six equivalent Mg(1) and six equivalent Zn(1) atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen equivalent Mg(1)Mg3Zn9 cuboctahedra, edges with six equivalent Zn(2)Mg6Zn6 cuboctahedra, edges with twelve equivalent Zn(1)Mg4Zn8 cuboctahedra, faces with two equivalent Zn(2)Mg6Zn6 cuboctahedra, faces with six equivalent Mg(1)Mg3Zn9 cuboctahedra, and faces with twelve equivalent Zn(1)Mg4Zn8 cuboctahedra. is represented by the CIF file [CIF]
data_MgZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.973
_cell_length_b   4.973
_cell_length_c   4.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   102.215
_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
  Mg  Mg0  1  0.667  0.333  0.500  1.0
  Mg  Mg1  1  0.333  0.667  0.500  1.0
  Zn  Zn2  1  0.000  0.320  0.000  1.0
  Zn  Zn3  1  0.680  0.680  0.000  1.0
  Zn  Zn4  1  0.320  0.000  0.000  1.0
  Zn  Zn5  1  0.000  0.000  0.500  1.0
[/CIF]
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