The structure described by Mg3Zr crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and four equivalent Zr(1) atoms to form MgMg8Zr4 cuboctahedra that share corners with eight equivalent Zr(1)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr4 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr4 cuboctahedra, edges with four equivalent Mg(2)Mg8Zr4 cuboctahedra, edges with four equivalent Zr(1)Mg10Zr2 cuboctahedra, edges with eight equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr4 cuboctahedra, faces with four equivalent Zr(1)Mg10Zr2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Zr4 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and four equivalent Zr(1) atoms to form MgMg8Zr4 cuboctahedra that share corners with eight equivalent Mg(3)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Zr4 cuboctahedra, edges with two equivalent Mg(2)Mg8Zr4 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(2)Mg8Zr4 cuboctahedra, faces with four equivalent Zr(1)Mg10Zr2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Zr4 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with eight equivalent Mg(2)Mg8Zr4 cuboctahedra, corners with ten equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg8Zr4 cuboctahedra, edges with four equivalent Zr(1)Mg10Zr2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr4 cuboctahedra, faces with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr4 cuboctahedra, faces with four equivalent Mg(2)Mg8Zr4 cuboctahedra, and faces with eight equivalent Zr(1)Mg10Zr2 cuboctahedra. Zr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form ZrMg10Zr2 cuboctahedra that share corners with eight equivalent Mg(1)Mg8Zr4 cuboctahedra, corners with ten equivalent Zr(1)Mg10Zr2 cuboctahedra, edges with two equivalent Zr(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr4 cuboctahedra, edges with eight equivalent Mg(2)Mg8Zr4 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr4 cuboctahedra, faces with four equivalent Mg(2)Mg8Zr4 cuboctahedra, faces with four equivalent Zr(1)Mg10Zr2 cuboctahedra, and faces with eight equivalent Mg(3)Mg10Zr2 cuboctahedra. is represented by the CIF file [CIF]
data_Mg3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.033
_cell_length_b   5.112
_cell_length_c   5.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.576
_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  0.000  0.656  1.0
  Mg  Mg1  1  0.000  0.500  0.337  1.0
  Mg  Mg2  1  0.500  0.500  0.849  1.0
  Zr  Zr3  1  0.500  0.000  0.158  1.0
[/CIF]
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The structure described by Mg3Zr crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and four equivalent Zr(1) atoms to form MgMg8Zr4 cuboctahedra that share corners with eight equivalent Zr(1)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr4 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr4 cuboctahedra, edges with four equivalent Mg(2)Mg8Zr4 cuboctahedra, edges with four equivalent Zr(1)Mg10Zr2 cuboctahedra, edges with eight equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr4 cuboctahedra, faces with four equivalent Zr(1)Mg10Zr2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Zr4 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and four equivalent Zr(1) atoms to form MgMg8Zr4 cuboctahedra that share corners with eight equivalent Mg(3)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Zr4 cuboctahedra, edges with two equivalent Mg(2)Mg8Zr4 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(2)Mg8Zr4 cuboctahedra, faces with four equivalent Zr(1)Mg10Zr2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Zr4 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with eight equivalent Mg(2)Mg8Zr4 cuboctahedra, corners with ten equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg8Zr4 cuboctahedra, edges with four equivalent Zr(1)Mg10Zr2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr4 cuboctahedra, faces with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr4 cuboctahedra, faces with four equivalent Mg(2)Mg8Zr4 cuboctahedra, and faces with eight equivalent Zr(1)Mg10Zr2 cuboctahedra. Zr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form ZrMg10Zr2 cuboctahedra that share corners with eight equivalent Mg(1)Mg8Zr4 cuboctahedra, corners with ten equivalent Zr(1)Mg10Zr2 cuboctahedra, edges with two equivalent Zr(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr4 cuboctahedra, edges with eight equivalent Mg(2)Mg8Zr4 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr4 cuboctahedra, faces with four equivalent Mg(2)Mg8Zr4 cuboctahedra, faces with four equivalent Zr(1)Mg10Zr2 cuboctahedra, and faces with eight equivalent Mg(3)Mg10Zr2 cuboctahedra. is represented by the CIF file [CIF]
data_Mg3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.033
_cell_length_b   5.112
_cell_length_c   5.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.576
_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  0.000  0.656  1.0
  Mg  Mg1  1  0.000  0.500  0.337  1.0
  Mg  Mg2  1  0.500  0.500  0.849  1.0
  Zr  Zr3  1  0.500  0.000  0.158  1.0
[/CIF]
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