data_CaCu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   131.52
_cell_angle_beta   131.52
_cell_angle_gamma   70.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Au
_chemical_formula_sum   'Ca1 Cu2 Au1'
_cell_volume   70.25
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.07  0.0  0.05  1.0
  Cu  Cu3  1  0.0  0.07  0.05  1.0
  Au  Au0  1  0.0  0.0  0.1  1.0

data_CaCu2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   125.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCu2Au
_chemical_formula_sum   'Ca2 Cu4 Au2'
_cell_volume   140.5
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.47  0.47  0.98  1.0
  Au  Au2  2  0.0  0.0  0.1  1.0

Ca Cu Cu Au
CaAuCu2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaAuCu2 clusters. Ca(1) is bonded in a distorted water-like geometry to one Au(1) and two equivalent Cu(1) atoms. The Ca(1)-Au(1) bond length is 0.52 Å. Both Ca(1)-Cu(1) bond lengths are 0.26 Å. Au(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Cu(1) atoms. Both Au(1)-Cu(1) bond lengths are 0.55 Å. Cu(1) is bonded in a single-bond geometry to one Ca(1) and one Au(1) atom.