data_NaNb2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNb2Cd
_chemical_formula_sum   'Na1 Nb2 Cd1'
_cell_volume   80.07
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.71  0.71  0.71  1.0
  Nb  Nb3  1  0.42  0.42  0.42  1.0
  Cd  Cd0  1  0.13  0.13  0.13  1.0

data_NaNb2Cd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaNb2Cd
_chemical_formula_sum   'Na3 Nb6 Cd3'
_cell_volume   240.21
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.29  1.0
  Nb  Nb2  3  0.0  0.0  0.58  1.0
  Cd  Cd3  3  0.0  0.0  0.87  1.0

Na Nb Nb Cd
Na Nb Nb Cd 0 3 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o + 2 3 o + o 2 3 + o o 
NaNb2Cd crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to three equivalent Nb(2), four equivalent Nb(1), and one Cd(1) atom. All Na(1)-Nb(2) bond lengths are 2.98 Å. There are three shorter (2.84 Å) and one longer (3.43 Å) Na(1)-Nb(1) bond length. The Na(1)-Cd(1) bond length is 1.56 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), four equivalent Nb(2), and three equivalent Cd(1) atoms. There are three shorter (2.84 Å) and one longer (3.43 Å) Nb(1)-Nb(2) bond length. All Nb(1)-Cd(1) bond lengths are 2.98 Å. In the second Nb site, Nb(2) is bonded in a 11-coordinate geometry to three equivalent Na(1), four equivalent Nb(1), and four equivalent Cd(1) atoms. There are three shorter (2.84 Å) and one longer (3.43 Å) Nb(2)-Cd(1) bond length. Cd(1) is bonded in a single-bond geometry to one Na(1), three equivalent Nb(1), and four equivalent Nb(2) atoms.