data_Nb2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Cd
_chemical_formula_sum   'Nb8 Cd4'
_cell_volume   267.77
_cell_formula_units_Z   4
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  Nb4  1  0.72  0.94  0.73  1.0
  Nb  Nb5  1  0.72  0.73  0.51  1.0
  Nb  Nb6  1  0.51  0.72  0.73  1.0
  Nb  Nb7  1  0.51  0.51  0.51  1.0
  Nb  Nb8  1  0.94  0.94  0.94  1.0
  Nb  Nb9  1  0.94  0.73  0.72  1.0
  Nb  Nb10  1  0.73  0.72  0.94  1.0
  Nb  Nb11  1  0.73  0.51  0.72  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.22  0.22  1.0
  Cd  Cd2  1  0.22  0.0  0.22  1.0
  Cd  Cd3  1  0.22  0.22  0.0  1.0

data_Nb2Cd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.12
_cell_length_b   9.12
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb2Cd
_chemical_formula_sum   'Nb24 Cd12'
_cell_volume   803.32
_cell_formula_units_Z   12
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  0.07  0.15  0.65  1.0
  Nb  Nb1  9  0.15  0.07  0.8  1.0
  Nb  Nb2  3  0.0  0.0  0.51  1.0
  Nb  Nb3  3  0.0  0.0  0.94  1.0
  Cd  Cd4  9  0.07  0.15  0.15  1.0
  Cd  Cd5  3  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Cd Cd Cd Cd
Nb Nb Nb Nb Nb Nb Nb Nb Cd Cd Cd Cd 0 2 o o o 0 5 o o o 0 1 o o o 0 6 o o o 0 4 o o o 1 3 o o o 1 2 o o o 1 7 o o o 1 5 o o o 2 7 o o o 2 3 o o o 2 6 o o o 3 7 o o o 4 8 + + + 4 5 o o o 4 6 o o o 5 7 o o o 5 6 o o o 6 7 o o o 8 9 o o o 8 10 o o o 8 11 o o o 9 10 o o o 9 11 o o o 10 11 o o o 
Nb2Cd is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Nb2Cd clusters. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Nb(4), two equivalent Nb(1), and two equivalent Nb(2) atoms. The Nb(1)-Nb(4) bond length is 1.98 Å. Both Nb(1)-Nb(1) bond lengths are 1.99 Å. Both Nb(1)-Nb(2) bond lengths are 1.98 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Nb(3), two equivalent Nb(1), and two equivalent Nb(2) atoms. The Nb(2)-Nb(3) bond length is 1.98 Å. Both Nb(2)-Nb(2) bond lengths are 1.99 Å. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to three equivalent Nb(2) atoms. In the fourth Nb site, Nb(4) is bonded in a single-bond geometry to three equivalent Nb(1) and one Cd(1) atom. The Nb(4)-Cd(1) bond length is 0.67 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Nb(4) and three equivalent Cd(2) atoms. All Cd(1)-Cd(2) bond lengths are 2.03 Å. In the second Cd site, Cd(2) is bonded in a 3-coordinate geometry to one Cd(1) and two equivalent Cd(2) atoms. Both Cd(2)-Cd(2) bond lengths are 2.03 Å.