data_ThTlCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThTlCd2
_chemical_formula_sum   'Th1 Tl1 Cd2'
_cell_volume   99.38
_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
  Th  Th2  1  0.68  0.68  0.68  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.51  0.51  0.51  1.0
  Cd  Cd1  1  0.84  0.84  0.84  1.0

data_ThTlCd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ThTlCd2
_chemical_formula_sum   'Th3 Tl3 Cd6'
_cell_volume   298.14
_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
  Th  Th0  3  0.0  0.0  0.32  1.0
  Tl  Tl1  3  0.0  0.0  0.0  1.0
  Cd  Cd2  3  0.0  0.0  0.16  1.0
  Cd  Cd3  3  0.0  0.0  0.49  1.0

Th Tl Cd Cd
Th Tl Cd Cd 0 2 o o o 0 3 o o o 1 3 - - - 
ThCd2Tl crystallizes in the trigonal R3m space group. Th(1) is bonded in a distorted linear geometry to one Cd(1), one Cd(2), and three equivalent Tl(1) atoms. The Th(1)-Cd(1) bond length is 2.06 Å. The Th(1)-Cd(2) bond length is 2.06 Å. All Th(1)-Tl(1) bond lengths are 3.00 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Th(1) atom. In the second Cd site, Cd(2) is bonded in a distorted linear geometry to one Th(1) and one Tl(1) atom. The Cd(2)-Tl(1) bond length is 2.06 Å. Tl(1) is bonded to three equivalent Th(1) and one Cd(2) atom to form corner-sharing TlTh3Cd trigonal pyramids.