data_ZnCu4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu4Au
_chemical_formula_sum   'Zn1 Cu4 Au1'
_cell_volume   81.64
_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  Zn5  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.58  0.58  0.31  1.0
  Cu  Cu2  1  0.58  0.31  0.58  1.0
  Cu  Cu3  1  0.31  0.58  0.58  1.0
  Cu  Cu4  1  0.31  0.31  0.31  1.0
  Au  Au0  1  0.72  0.72  0.72  1.0

data_ZnCu4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnCu4Au
_chemical_formula_sum   'Zn3 Cu12 Au3'
_cell_volume   244.92
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Cu  Cu1  9  0.18  0.09  0.51  1.0
  Cu  Cu2  3  0.0  0.0  0.69  1.0
  Au  Au3  3  0.0  0.0  0.28  1.0

Zn Cu Cu Cu Cu Au
AuCu4Zn crystallizes in the trigonal R3m space group. Au(1) is bonded in a 3-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), and three equivalent Zn(1) atoms. All Au(1)-Cu(1) bond lengths are 2.36 Å. All Au(1)-Cu(2) bond lengths are 2.98 Å. All Au(1)-Zn(1) bond lengths are 2.89 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Au(1), one Cu(2), two equivalent Cu(1), and one Zn(1) atom. The Cu(1)-Cu(2) bond length is 2.33 Å. Both Cu(1)-Cu(1) bond lengths are 1.34 Å. The Cu(1)-Zn(1) bond length is 2.94 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Au(1), three equivalent Cu(1), and three equivalent Zn(1) atoms. All Cu(2)-Zn(1) bond lengths are 2.83 Å. Zn(1) is bonded in a 9-coordinate geometry to three equivalent Au(1), three equivalent Cu(1), and three equivalent Cu(2) atoms.