data_CdGaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaCu2
_chemical_formula_sum   'Cd1 Ga1 Cu2'
_cell_volume   60.2
_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  0.88  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.44  0.25  0.49  1.0
  Cu  Cu2  1  0.44  0.75  0.49  1.0

data_CdGaCu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.54
_cell_length_b   2.98
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   101.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CdGaCu2
_chemical_formula_sum   'Cd1 Ga1 Cu2'
_cell_volume   60.2
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.88  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.44  0.5  0.25  1.0
  Cu  Cu3  1  0.44  0.5  0.75  1.0

Cd Ga Cu Cu
Cu2CdGa crystallizes in the triclinic P1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent Cd(1), and two equivalent Ga(1) atoms. Both Cu(1)-Cu(1) bond lengths are 2.98 Å. There is one shorter (2.26 Å) and one longer (2.27 Å) Cu(1)-Cu(2) bond length. There is one shorter (2.88 Å) and one longer (2.91 Å) Cu(1)-Cd(1) bond length. There is one shorter (2.56 Å) and one longer (2.60 Å) Cu(1)-Ga(1) bond length. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent Cd(1), and two equivalent Ga(1) atoms. Both Cu(2)-Cu(2) bond lengths are 2.98 Å. There is one shorter (2.56 Å) and one longer (2.60 Å) Cu(2)-Cd(1) bond length. There is one shorter (2.88 Å) and one longer (2.91 Å) Cu(2)-Ga(1) bond length. Cd(1) is bonded in a single-bond geometry to two equivalent Cu(1), two equivalent Cu(2), and one Ga(1) atom. The Cd(1)-Ga(1) bond length is 0.53 Å. Ga(1) is bonded in a single-bond geometry to two equivalent Cu(1), two equivalent Cu(2), and one Cd(1) atom.