data_Na4VCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4VCd
_chemical_formula_sum   'Na4 V1 Cd1'
_cell_volume   155.49
_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  0.2  0.2  0.34  1.0
  Na  Na2  1  0.2  0.34  0.2  1.0
  Na  Na3  1  0.34  0.2  0.2  1.0
  Na  Na4  1  0.34  0.34  0.34  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.13  0.13  0.13  1.0

data_Na4VCd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   14.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na4VCd
_chemical_formula_sum   'Na12 V3 Cd3'
_cell_volume   466.48
_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  9  0.05  0.09  0.76  1.0
  Na  Na1  3  0.0  0.0  0.66  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Cd  Cd3  3  0.0  0.0  0.87  1.0

Na Na Na Na V Cd
Na Na Na Na V Cd 0 2 o o o 0 1 o o o 0 3 o o o 0 5 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 5 o o o 4 5 o o o 
Na4VCd crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one V(1), and one Cd(1) atom. The Na(1)-Na(2) bond length is 1.45 Å. Both Na(1)-Na(1) bond lengths are 0.84 Å. The Na(1)-V(1) bond length is 3.27 Å. The Na(1)-Cd(1) bond length is 1.71 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent V(1) atoms. All Na(2)-V(1) bond lengths are 3.49 Å. V(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one Cd(1) atom. The V(1)-Cd(1) bond length is 1.98 Å. Cd(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na(1) and one V(1) atom.