data_TaCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCd
_chemical_formula_sum   'Ta4 Cd4'
_cell_volume   156.93
_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
  Ta  Ta4  1  0.52  0.52  0.52  1.0
  Ta  Ta5  1  0.18  0.87  0.22  1.0
  Ta  Ta6  1  0.87  0.22  0.18  1.0
  Ta  Ta7  1  0.22  0.18  0.87  1.0
  Cd  Cd0  1  0.18  0.18  0.18  1.0
  Cd  Cd1  1  0.52  0.22  0.87  1.0
  Cd  Cd2  1  0.22  0.87  0.52  1.0
  Cd  Cd3  1  0.87  0.52  0.22  1.0

data_TaCd
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TaCd
_chemical_formula_sum   'Ta12 Cd12'
_cell_volume   470.78
_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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Ta  Ta0  9  0.09  0.87  0.09  1.0
  Ta  Ta1  3  0.0  0.0  0.52  1.0
  Cd  Cd2  9  0.0  0.65  0.87  1.0
  Cd  Cd3  3  0.0  0.0  0.18  1.0

Ta Ta Ta Ta Cd Cd Cd Cd
TaCd crystallizes in the trigonal R3 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted trigonal pyramidal geometry to one Cd(1) and three equivalent Cd(2) atoms. The Ta(1)-Cd(1) bond length is 3.20 Å. All Ta(1)-Cd(2) bond lengths are 2.51 Å. In the second Ta site, Ta(2) is bonded in a 2-coordinate geometry to one Cd(1) and two equivalent Cd(2) atoms. The Ta(2)-Cd(1) bond length is 1.65 Å. There is one shorter (1.65 Å) and one longer (2.52 Å) Ta(2)-Cd(2) bond length. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 3-coordinate geometry to one Ta(1) and three equivalent Ta(2) atoms. In the second Cd site, Cd(2) is bonded in a distorted single-bond geometry to one Ta(1) and two equivalent Ta(2) atoms.