data_Cu13Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu13Au
_chemical_formula_sum   'Cu26 Au2'
_cell_volume   376.28
_cell_formula_units_Z   2
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
  Cu  Cu2  1  0.38  0.79  0.73  1.0
  Cu  Cu3  1  0.08  0.79  0.73  1.0
  Cu  Cu4  1  0.38  0.67  0.73  1.0
  Cu  Cu5  1  0.08  0.67  0.73  1.0
  Cu  Cu6  1  0.73  0.08  0.67  1.0
  Cu  Cu7  1  0.73  0.38  0.67  1.0
  Cu  Cu8  1  0.73  0.08  0.79  1.0
  Cu  Cu9  1  0.73  0.38  0.79  1.0
  Cu  Cu10  1  0.67  0.73  0.38  1.0
  Cu  Cu11  1  0.67  0.73  0.08  1.0
  Cu  Cu12  1  0.79  0.73  0.38  1.0
  Cu  Cu13  1  0.79  0.73  0.08  1.0
  Cu  Cu14  1  0.73  0.4  0.38  1.0
  Cu  Cu15  1  0.73  0.4  0.08  1.0
  Cu  Cu16  1  0.73  0.06  0.38  1.0
  Cu  Cu17  1  0.73  0.06  0.08  1.0
  Cu  Cu18  1  0.4  0.38  0.73  1.0
  Cu  Cu19  1  0.4  0.08  0.73  1.0
  Cu  Cu20  1  0.06  0.38  0.73  1.0
  Cu  Cu21  1  0.06  0.08  0.73  1.0
  Cu  Cu22  1  0.38  0.73  0.4  1.0
  Cu  Cu23  1  0.08  0.73  0.4  1.0
  Cu  Cu24  1  0.38  0.73  0.06  1.0
  Cu  Cu25  1  0.08  0.73  0.06  1.0
  Cu  Cu26  1  0.73  0.73  0.73  1.0
  Cu  Cu27  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.6  0.6  0.6  1.0
  Au  Au1  1  0.87  0.87  0.87  1.0

data_Cu13Au
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   19.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Cu13Au
_chemical_formula_sum   'Cu78 Au6'
_cell_volume   1128.83
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Cu  Cu0  9  0.01  0.68  0.6  1.0
  Cu  Cu1  9  0.01  0.34  0.61  1.0
  Cu  Cu2  9  0.08  0.86  0.13  1.0
  Cu  Cu3  9  0.08  0.51  0.84  1.0
  Cu  Cu4  9  0.1  0.87  0.5  1.0
  Cu  Cu5  9  0.17  0.76  0.03  1.0
  Cu  Cu6  9  0.19  0.45  0.08  1.0
  Cu  Cu7  9  0.21  0.44  0.71  1.0
  Cu  Cu8  3  0.0  0.0  0.0  1.0
  Cu  Cu9  3  0.0  0.0  0.27  1.0
  Au  Au10  3  0.0  0.0  0.13  1.0
  Au  Au11  3  0.0  0.0  0.4  1.0

Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Au Au
Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Au Au 0 2 o o o 0 17 o + o 0 22 o o + 0 24 o o o 1 3 o o o 1 20 o o o 1 21 o o o 1 24 - o o 1 27 - o o 2 16 o o o 2 20 o o o 2 22 o o + 2 24 o o o 2 26 o o o 3 16 o o o 3 18 o o o 3 20 o o o 3 21 o o o 3 24 - o o 4 6 o o o 4 12 o o o 4 14 o o o 4 16 o o o 4 17 o o o 4 24 o - o 5 7 o o o 5 12 o o o 5 16 o o o 5 18 + o o 5 24 o o o 5 26 o o o 6 16 o o o 6 17 o o o 6 24 o - o 6 27 o - o 7 13 o o + 7 18 + o o 7 24 o o o 8 10 o o o 8 12 o o o 8 14 o + o 8 20 o o o 8 24 o o o 8 26 o o o 9 11 o o o 9 12 o o o 9 13 o o o 9 20 o o o 9 22 o o o 9 24 o o - 10 14 o + o 10 21 + o o 10 24 o o o 11 12 o o o 11 13 o o o 11 24 o o - 11 27 o o - 12 14 o o o 12 16 o o o 12 26 o o o 12 20 o o o 12 13 o o o 13 15 o o o 13 14 o o o 13 22 o o o 13 18 + o - 13 24 o o - 14 24 o - o 14 17 o o o 14 25 + o o 14 21 + - o 14 15 o o o 15 25 + o o 16 17 o o o 16 18 o o o 16 20 o o o 16 26 o o o 17 22 o - + 17 19 o o o 17 18 o o o 17 24 o - o 18 19 o o o 18 25 o o + 18 24 - o o 18 21 o o o 19 25 o o + 20 21 o o o 20 26 o o o 20 22 o o o 21 24 - o o 21 23 o o o 21 22 o o o 22 25 o + o 22 23 o o o 22 24 o o - 23 25 o + o 24 26 o o o 24 27 o o o 
AuCu13 crystallizes in the trigonal R3 space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a trigonal planar geometry to one Cu(9), three equivalent Cu(3), and three equivalent Cu(5) atoms. The Au(1)-Cu(9) bond length is 2.68 Å. All Au(1)-Cu(3) bond lengths are 1.53 Å. All Au(1)-Cu(5) bond lengths are 2.47 Å. In the second Au site, Au(2) is bonded in a trigonal planar geometry to one Cu(9) and three equivalent Cu(2) atoms. The Au(2)-Cu(9) bond length is 2.68 Å. All Au(2)-Cu(2) bond lengths are 1.53 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Cu(3), one Cu(6), one Cu(7), and one Cu(9) atom. The Cu(1)-Cu(3) bond length is 1.02 Å. The Cu(1)-Cu(6) bond length is 2.45 Å. The Cu(1)-Cu(7) bond length is 2.48 Å. The Cu(1)-Cu(9) bond length is 2.65 Å. In the second Cu site, Cu(2) is bonded in a distorted water-like geometry to one Au(2), one Cu(4), and one Cu(5) atom. The Cu(2)-Cu(4) bond length is 1.02 Å. The Cu(2)-Cu(5) bond length is 2.63 Å. In the third Cu site, Cu(3) is bonded in a distorted water-like geometry to one Au(1), one Cu(1), and two equivalent Cu(5) atoms. There is one shorter (2.28 Å) and one longer (2.48 Å) Cu(3)-Cu(5) bond length. In the fourth Cu site, Cu(4) is bonded in a distorted single-bond geometry to one Cu(2), one Cu(6), one Cu(7), one Cu(9), and two equivalent Cu(5) atoms. The Cu(4)-Cu(6) bond length is 2.48 Å. The Cu(4)-Cu(7) bond length is 2.45 Å. The Cu(4)-Cu(9) bond length is 2.65 Å. There is one shorter (2.45 Å) and one longer (2.57 Å) Cu(4)-Cu(5) bond length. In the fifth Cu site, Cu(5) is bonded in a 10-coordinate geometry to one Au(1), one Cu(2), one Cu(6), one Cu(7), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(5) atoms. The Cu(5)-Cu(6) bond length is 2.36 Å. The Cu(5)-Cu(7) bond length is 2.71 Å. Both Cu(5)-Cu(5) bond lengths are 2.79 Å. In the sixth Cu site, Cu(6) is bonded in a 8-coordinate geometry to one Cu(1), one Cu(4), one Cu(5), one Cu(8), one Cu(9), and three equivalent Cu(7) atoms. The Cu(6)-Cu(8) bond length is 2.71 Å. The Cu(6)-Cu(9) bond length is 2.79 Å. There is one shorter (2.55 Å) and two longer (2.80 Å) Cu(6)-Cu(7) bond lengths. In the seventh Cu site, Cu(7) is bonded in a 9-coordinate geometry to one Cu(1), one Cu(10), one Cu(4), one Cu(5), one Cu(8), one Cu(9), and three equivalent Cu(6) atoms. The Cu(7)-Cu(10) bond length is 2.85 Å. The Cu(7)-Cu(8) bond length is 2.36 Å. The Cu(7)-Cu(9) bond length is 2.79 Å. In the eighth Cu site, Cu(8) is bonded in a distorted single-bond geometry to one Cu(10), one Cu(6), and one Cu(7) atom. The Cu(8)-Cu(10) bond length is 1.80 Å. In the ninth Cu site, Cu(9) is bonded in a 14-coordinate geometry to one Au(1), one Au(2), three equivalent Cu(1), three equivalent Cu(4), three equivalent Cu(6), and three equivalent Cu(7) atoms. In the tenth Cu site, Cu(10) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cu(7) and three equivalent Cu(8) atoms.