The structure described by Zr3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Zn(1) atoms to form ZrZr8Zn4 cuboctahedra that share corners with twelve equivalent Zr(1)Zr8Zn4 cuboctahedra, edges with eight equivalent Zr(1)Zr8Zn4 cuboctahedra, edges with eight equivalent Zr(2)Zr8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Zr12 cuboctahedra, faces with four equivalent Zr(2)Zr8Zn4 cuboctahedra, faces with four equivalent Zn(1)Zr12 cuboctahedra, and faces with ten equivalent Zr(1)Zr8Zn4 cuboctahedra. In the second Zr site, Zr(2) is bonded to eight equivalent Zr(1) and four equivalent Zn(1) atoms to form distorted ZrZr8Zn4 cuboctahedra that share corners with four equivalent Zr(2)Zr8Zn4 cuboctahedra, corners with eight equivalent Zn(1)Zr12 cuboctahedra, edges with eight equivalent Zr(2)Zr8Zn4 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Zn4 cuboctahedra, faces with four equivalent Zr(2)Zr8Zn4 cuboctahedra, faces with six equivalent Zn(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Zn4 cuboctahedra. Zn(1) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form ZnZr12 cuboctahedra that share corners with four equivalent Zn(1)Zr12 cuboctahedra, corners with eight equivalent Zr(2)Zr8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Zr12 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Zn4 cuboctahedra, faces with four equivalent Zn(1)Zr12 cuboctahedra, faces with six equivalent Zr(2)Zr8Zn4 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Zn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.416
_cell_length_b   5.416
_cell_length_c   5.416
_cell_angle_alpha   133.446
_cell_angle_beta   133.446
_cell_angle_gamma   67.955
_symmetry_Int_Tables_number   1
_cell_volume   82.282
_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  0.750  0.250  0.500  1.0
  Zr  Zr1  1  0.250  0.750  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Zr3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Zn(1) atoms to form ZrZr8Zn4 cuboctahedra that share corners with twelve equivalent Zr(1)Zr8Zn4 cuboctahedra, edges with eight equivalent Zr(1)Zr8Zn4 cuboctahedra, edges with eight equivalent Zr(2)Zr8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Zr12 cuboctahedra, faces with four equivalent Zr(2)Zr8Zn4 cuboctahedra, faces with four equivalent Zn(1)Zr12 cuboctahedra, and faces with ten equivalent Zr(1)Zr8Zn4 cuboctahedra. In the second Zr site, Zr(2) is bonded to eight equivalent Zr(1) and four equivalent Zn(1) atoms to form distorted ZrZr8Zn4 cuboctahedra that share corners with four equivalent Zr(2)Zr8Zn4 cuboctahedra, corners with eight equivalent Zn(1)Zr12 cuboctahedra, edges with eight equivalent Zr(2)Zr8Zn4 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Zn4 cuboctahedra, faces with four equivalent Zr(2)Zr8Zn4 cuboctahedra, faces with six equivalent Zn(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Zn4 cuboctahedra. Zn(1) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form ZnZr12 cuboctahedra that share corners with four equivalent Zn(1)Zr12 cuboctahedra, corners with eight equivalent Zr(2)Zr8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Zr12 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Zn4 cuboctahedra, faces with four equivalent Zn(1)Zr12 cuboctahedra, faces with six equivalent Zr(2)Zr8Zn4 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Zn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.416
_cell_length_b   5.416
_cell_length_c   5.416
_cell_angle_alpha   133.446
_cell_angle_beta   133.446
_cell_angle_gamma   67.955
_symmetry_Int_Tables_number   1
_cell_volume   82.282
_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  0.750  0.250  0.500  1.0
  Zr  Zr1  1  0.250  0.750  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
[/CIF]
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