data_ZrTl2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Cd
_chemical_formula_sum   'Zr1 Tl2 Cd1'
_cell_volume   95.89
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.45  0.45  0.45  1.0
  Tl  Tl2  1  0.82  0.82  0.82  1.0
  Cd  Cd0  1  0.63  0.63  0.63  1.0

data_ZrTl2Cd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTl2Cd
_chemical_formula_sum   'Zr3 Tl6 Cd3'
_cell_volume   287.66
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.18  1.0
  Tl  Tl2  3  0.0  0.0  0.55  1.0
  Cd  Cd3  3  0.0  0.0  0.37  1.0

Zr Tl Tl Cd
Zr Tl Tl Cd 0 2 - - - 1 3 o o o 2 3 o o o 
ZrCdTl2 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 1-coordinate geometry to three equivalent Cd(1) and one Tl(2) atom. All Zr(1)-Cd(1) bond lengths are 3.00 Å. The Zr(1)-Tl(2) bond length is 2.31 Å. Cd(1) is bonded to three equivalent Zr(1), one Tl(1), and one Tl(2) atom to form distorted corner-sharing CdZr3Tl2 trigonal bipyramids. The Cd(1)-Tl(1) bond length is 2.31 Å. The Cd(1)-Tl(2) bond length is 2.31 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Cd(1) atom. In the second Tl site, Tl(2) is bonded in a distorted linear geometry to one Zr(1) and one Cd(1) atom.