data_CuRe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   2.67
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Au
_chemical_formula_sum   'Cu1 Re2 Au1'
_cell_volume   59.84
_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
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.33  0.33  0.95  1.0
  Re  Re3  1  0.33  0.33  0.46  1.0
  Au  Au0  1  0.0  0.0  0.21  1.0

data_CuRe2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuRe2Au
_chemical_formula_sum   'Cu2 Re4 Au2'
_cell_volume   119.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Cu0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.33  0.0  0.46  1.0
  Re  Re2  2  0.33  0.0  0.95  1.0
  Au  Au3  2  0.0  0.0  0.21  1.0

Cu Re Re Au
Cu Re Re Au 0 1 o o - 0 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 2 + o o 2 2 o + o 
Re2AuCu crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Re2AuCu clusters. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 1-coordinate geometry to one Cu(1) atom. The Re(1)-Cu(1) bond length is 1.31 Å. In the second Re site, Re(2) is bonded in a distorted single-bond geometry to one Au(1) atom. The Re(2)-Au(1) bond length is 2.48 Å. Au(1) is bonded in a distorted single-bond geometry to one Re(2) and one Cu(1) atom. The Au(1)-Cu(1) bond length is 1.76 Å. Cu(1) is bonded in a 2-coordinate geometry to one Re(1) and one Au(1) atom.