data_CdCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu3
_chemical_formula_sum   'Cd1 Cu3'
_cell_volume   56.7
_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
  Cd  Cd0  1  0.71  0.0  0.0  1.0
  Cu  Cu1  1  0.36  0.88  0.39  1.0
  Cu  Cu2  1  0.36  0.12  0.39  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

data_CdCu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   108.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu3
_chemical_formula_sum   'Cd1 Cu3'
_cell_volume   56.7
_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
  Cd  Cd0  1  0.0  0.71  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.39  0.36  0.12  1.0
  Cu  Cu3  1  0.39  0.36  0.88  1.0

Cd Cu Cu Cu
Cd Cu Cu Cu 0 3 + o o 1 2 o + o 
Cu3Cd crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Cu3Cd cluster. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 1-coordinate geometry to one Cu(2) and one Cd(1) atom. The Cu(1)-Cu(2) bond length is 1.07 Å. The Cu(1)-Cd(1) bond length is 1.90 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Cu(1) atom. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one Cd(1) atom. The Cu(3)-Cd(1) bond length is 1.33 Å. Cd(1) is bonded in a 2-coordinate geometry to one Cu(1) and one Cu(3) atom.