The material structure described by Cu3Zn crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent Cu(1) and six equivalent Cu(2) atoms to form CuCu12 cuboctahedra that share corners with six equivalent Cu(1)Cu12 cuboctahedra, corners with twelve equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with six equivalent Cu(1)Cu12 cuboctahedra, edges with twelve equivalent Cu(2)Zn3Cu9 cuboctahedra, faces with two equivalent Zn(1)Zn6Cu6 cuboctahedra, faces with six equivalent Cu(1)Cu12 cuboctahedra, and faces with twelve equivalent Cu(2)Zn3Cu9 cuboctahedra. In the second Cu site, Cu(2) is bonded to three equivalent Cu(1), six equivalent Cu(2), and three equivalent Zn(1) atoms to form CuZn3Cu9 cuboctahedra that share corners with eighteen equivalent Cu(2)Zn3Cu9 cuboctahedra, edges with six equivalent Cu(1)Cu12 cuboctahedra, edges with six equivalent Cu(2)Zn3Cu9 cuboctahedra, edges with six equivalent Zn(1)Zn6Cu6 cuboctahedra, faces with six equivalent Cu(1)Cu12 cuboctahedra, faces with six equivalent Zn(1)Zn6Cu6 cuboctahedra, and faces with eight equivalent Cu(2)Zn3Cu9 cuboctahedra. Zn(1) is bonded to six equivalent Cu(2) and six equivalent Zn(1) atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent Zn(1)Zn6Cu6 cuboctahedra, corners with twelve equivalent Cu(1)Cu12 cuboctahedra, edges with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with twelve equivalent Cu(2)Zn3Cu9 cuboctahedra, faces with two equivalent Cu(1)Cu12 cuboctahedra, faces with six equivalent Zn(1)Zn6Cu6 cuboctahedra, and faces with twelve equivalent Cu(2)Zn3Cu9 cuboctahedra. is represented by the CIF file [CIF]
data_ZnCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.561
_cell_length_b   2.561
_cell_length_c   8.398
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   47.716
_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
  Zn  Zn0  1  0.667  0.333  0.000  1.0
  Cu  Cu1  1  0.667  0.333  0.500  1.0
  Cu  Cu2  1  0.333  0.667  0.254  1.0
  Cu  Cu3  1  0.333  0.667  0.746  1.0
[/CIF]
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The material structure described by Cu3Zn crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent Cu(1) and six equivalent Cu(2) atoms to form CuCu12 cuboctahedra that share corners with six equivalent Cu(1)Cu12 cuboctahedra, corners with twelve equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with six equivalent Cu(1)Cu12 cuboctahedra, edges with twelve equivalent Cu(2)Zn3Cu9 cuboctahedra, faces with two equivalent Zn(1)Zn6Cu6 cuboctahedra, faces with six equivalent Cu(1)Cu12 cuboctahedra, and faces with twelve equivalent Cu(2)Zn3Cu9 cuboctahedra. In the second Cu site, Cu(2) is bonded to three equivalent Cu(1), six equivalent Cu(2), and three equivalent Zn(1) atoms to form CuZn3Cu9 cuboctahedra that share corners with eighteen equivalent Cu(2)Zn3Cu9 cuboctahedra, edges with six equivalent Cu(1)Cu12 cuboctahedra, edges with six equivalent Cu(2)Zn3Cu9 cuboctahedra, edges with six equivalent Zn(1)Zn6Cu6 cuboctahedra, faces with six equivalent Cu(1)Cu12 cuboctahedra, faces with six equivalent Zn(1)Zn6Cu6 cuboctahedra, and faces with eight equivalent Cu(2)Zn3Cu9 cuboctahedra. Zn(1) is bonded to six equivalent Cu(2) and six equivalent Zn(1) atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent Zn(1)Zn6Cu6 cuboctahedra, corners with twelve equivalent Cu(1)Cu12 cuboctahedra, edges with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with twelve equivalent Cu(2)Zn3Cu9 cuboctahedra, faces with two equivalent Cu(1)Cu12 cuboctahedra, faces with six equivalent Zn(1)Zn6Cu6 cuboctahedra, and faces with twelve equivalent Cu(2)Zn3Cu9 cuboctahedra. is represented by the CIF file [CIF]
data_ZnCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.561
_cell_length_b   2.561
_cell_length_c   8.398
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   47.716
_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
  Zn  Zn0  1  0.667  0.333  0.000  1.0
  Cu  Cu1  1  0.667  0.333  0.500  1.0
  Cu  Cu2  1  0.333  0.667  0.254  1.0
  Cu  Cu3  1  0.333  0.667  0.746  1.0
[/CIF]
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