data_LiNb4Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb4Cd
_chemical_formula_sum   'Li1 Nb4 Cd1'
_cell_volume   115.7
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.85  0.85  0.89  1.0
  Nb  Nb3  1  0.85  0.89  0.85  1.0
  Nb  Nb4  1  0.89  0.85  0.85  1.0
  Nb  Nb5  1  0.89  0.89  0.89  1.0
  Cd  Cd0  1  0.8  0.8  0.8  1.0

data_LiNb4Cd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   13.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiNb4Cd
_chemical_formula_sum   'Li3 Nb12 Cd3'
_cell_volume   347.11
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  9  0.01  0.03  0.14  1.0
  Nb  Nb2  3  0.0  0.0  0.11  1.0
  Cd  Cd3  3  0.0  0.0  0.2  1.0

Li Nb Nb Nb Nb Cd
NbLiNb3Cd is alpha carbon monoxide-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Nb3Cd clusters and three NbLi clusters. In each Nb3Cd cluster, Nb(1) is bonded in a 2-coordinate geometry to two equivalent Nb(1) and one Cd(1) atom. Both Nb(1)-Nb(1) bond lengths are 0.24 Å. The Nb(1)-Cd(1) bond length is 0.80 Å. Cd(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. In each NbLi cluster, Li(1) is bonded in a single-bond geometry to one Nb(2) atom. The Li(1)-Nb(2) bond length is 1.48 Å. Nb(2) is bonded in a distorted single-bond geometry to one Li(1) atom.