data_Ti4VCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4VCd
_chemical_formula_sum   'Ti4 V1 Cd1'
_cell_volume   102.42
_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
  Ti  Ti1  1  0.77  0.77  0.66  1.0
  Ti  Ti2  1  0.77  0.66  0.77  1.0
  Ti  Ti3  1  0.66  0.77  0.77  1.0
  Ti  Ti4  1  0.66  0.66  0.66  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.86  0.86  0.86  1.0

data_Ti4VCd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4VCd
_chemical_formula_sum   'Ti12 V3 Cd3'
_cell_volume   307.26
_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
  Ti  Ti0  9  0.07  0.03  0.27  1.0
  Ti  Ti1  3  0.0  0.0  0.34  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Cd  Cd3  3  0.0  0.0  0.14  1.0

Ti Ti Ti Ti V Cd
Ti4VCd is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Ti4VCd clusters. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ti(2), two equivalent Ti(1), and one Cd(1) atom. The Ti(1)-Ti(2) bond length is 0.94 Å. Both Ti(1)-Ti(1) bond lengths are 0.54 Å. The Ti(1)-Cd(1) bond length is 1.65 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. V(1) is bonded in a distorted single-bond geometry to one Cd(1) atom. The V(1)-Cd(1) bond length is 1.84 Å. Cd(1) is bonded in a 4-coordinate geometry to three equivalent Ti(1) and one V(1) atom.