data_Nb4CdCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4CdCu
_chemical_formula_sum   'Nb4 Cd1 Cu1'
_cell_volume   112.18
_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
  Nb  Nb2  1  0.79  0.79  0.87  1.0
  Nb  Nb3  1  0.79  0.87  0.79  1.0
  Nb  Nb4  1  0.87  0.79  0.79  1.0
  Nb  Nb5  1  0.87  0.87  0.87  1.0
  Cd  Cd0  1  0.74  0.74  0.74  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_Nb4CdCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb4CdCu
_chemical_formula_sum   'Nb12 Cd3 Cu3'
_cell_volume   336.54
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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
  Nb  Nb0  9  0.03  0.06  0.19  1.0
  Nb  Nb1  3  0.0  0.0  0.13  1.0
  Cd  Cd2  3  0.0  0.0  0.26  1.0
  Cu  Cu3  3  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Cd Cu
Nb4CuCd crystallizes in the trigonal R3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Nb(2), two equivalent Nb(1), and one Cd(1) atom. The Nb(1)-Nb(2) bond length is 0.77 Å. Both Nb(1)-Nb(1) bond lengths are 0.45 Å. The Nb(1)-Cd(1) bond length is 0.99 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to three equivalent Nb(1) and one Cu(1) atom. The Nb(2)-Cu(1) bond length is 1.73 Å. Cu(1) is bonded in a distorted single-bond geometry to one Nb(2) and three equivalent Cd(1) atoms. All Cu(1)-Cd(1) bond lengths are 3.28 Å. Cd(1) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Cu(1) atoms.