The material structure described by ZnZrAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Zn(1) and eight equivalent Al(1) atoms to form ZrAl8Zn4 cuboctahedra that share corners with twelve equivalent Zr(1)Al8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Zr4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Zr4Al4Zn4 cuboctahedra, faces with four equivalent Zn(1)Zr4Al8 cuboctahedra, faces with six equivalent Zr(1)Al8Zn4 cuboctahedra, and faces with eight equivalent Al(1)Zr4Al4Zn4 cuboctahedra. Zn(1) is bonded to four equivalent Zr(1) and eight equivalent Al(1) atoms to form ZnZr4Al8 cuboctahedra that share corners with twelve equivalent Zn(1)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al8Zn4 cuboctahedra, edges with sixteen equivalent Al(1)Zr4Al4Zn4 cuboctahedra, faces with four equivalent Zr(1)Al8Zn4 cuboctahedra, faces with six equivalent Zn(1)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(1)Zr4Al4Zn4 cuboctahedra. Al(1) is bonded to four equivalent Zr(1), four equivalent Zn(1), and four equivalent Al(1) atoms to form AlZr4Al4Zn4 cuboctahedra that share corners with twelve equivalent Al(1)Zr4Al4Zn4 cuboctahedra, edges with eight equivalent Zr(1)Al8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Zn4 cuboctahedra, faces with four equivalent Zr(1)Al8Zn4 cuboctahedra, faces with four equivalent Zn(1)Zr4Al8 cuboctahedra, and faces with ten equivalent Al(1)Zr4Al4Zn4 cuboctahedra. is represented by the CIF file [CIF]
data_ZrAl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.074
_cell_length_b   4.074
_cell_length_c   4.023
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   66.766
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.000  0.500  1.0
  Zn  Zn3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by ZnZrAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Zn(1) and eight equivalent Al(1) atoms to form ZrAl8Zn4 cuboctahedra that share corners with twelve equivalent Zr(1)Al8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Zr4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Zr4Al4Zn4 cuboctahedra, faces with four equivalent Zn(1)Zr4Al8 cuboctahedra, faces with six equivalent Zr(1)Al8Zn4 cuboctahedra, and faces with eight equivalent Al(1)Zr4Al4Zn4 cuboctahedra. Zn(1) is bonded to four equivalent Zr(1) and eight equivalent Al(1) atoms to form ZnZr4Al8 cuboctahedra that share corners with twelve equivalent Zn(1)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al8Zn4 cuboctahedra, edges with sixteen equivalent Al(1)Zr4Al4Zn4 cuboctahedra, faces with four equivalent Zr(1)Al8Zn4 cuboctahedra, faces with six equivalent Zn(1)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(1)Zr4Al4Zn4 cuboctahedra. Al(1) is bonded to four equivalent Zr(1), four equivalent Zn(1), and four equivalent Al(1) atoms to form AlZr4Al4Zn4 cuboctahedra that share corners with twelve equivalent Al(1)Zr4Al4Zn4 cuboctahedra, edges with eight equivalent Zr(1)Al8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Zn4 cuboctahedra, faces with four equivalent Zr(1)Al8Zn4 cuboctahedra, faces with four equivalent Zn(1)Zr4Al8 cuboctahedra, and faces with ten equivalent Al(1)Zr4Al4Zn4 cuboctahedra. is represented by the CIF file [CIF]
data_ZrAl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.074
_cell_length_b   4.074
_cell_length_c   4.023
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   66.766
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.000  0.500  1.0
  Zn  Zn3  1  0.500  0.500  0.000  1.0
[/CIF]
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