data_TlCd2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Sb
_chemical_formula_sum   'Tl1 Cd2 Sb1'
_cell_volume   109.11
_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
  Tl  Tl3  1  0.9  0.9  0.9  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.69  0.69  0.69  1.0
  Sb  Sb2  1  0.79  0.79  0.79  1.0

data_TlCd2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   13.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlCd2Sb
_chemical_formula_sum   'Tl3 Cd6 Sb3'
_cell_volume   327.34
_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
  Tl  Tl0  3  0.0  0.0  0.1  1.0
  Cd  Cd1  3  0.0  0.0  -0.0  1.0
  Cd  Cd2  3  0.0  0.0  0.31  1.0
  Sb  Sb3  3  0.0  0.0  0.21  1.0

Tl Cd Cd Sb
Tl Cd Cd Sb 0 3 o o o 0 1 + + + 2 3 o o o 
Cd2TlSb is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Cd2TlSb clusters. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Tl(1) atom. The Cd(1)-Tl(1) bond length is 1.36 Å. In the second Cd site, Cd(2) is bonded in a single-bond geometry to one Sb(1) atom. The Cd(2)-Sb(1) bond length is 1.36 Å. Tl(1) is bonded in a linear geometry to one Cd(1) and one Sb(1) atom. The Tl(1)-Sb(1) bond length is 1.36 Å. Sb(1) is bonded in a linear geometry to one Cd(2) and one Tl(1) atom.