data_TlZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21
_cell_length_b   9.21
_cell_length_c   9.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2
_chemical_formula_sum   'Tl8 Zn16'
_cell_volume   552.42
_cell_formula_units_Z   8
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  Tl0  1  0.48  0.48  0.54  1.0
  Tl  Tl1  1  0.54  0.54  0.54  1.0
  Tl  Tl2  1  0.48  0.54  0.48  1.0
  Tl  Tl3  1  0.54  0.48  0.48  1.0
  Tl  Tl4  1  0.8  0.8  0.74  1.0
  Tl  Tl5  1  0.74  0.74  0.74  1.0
  Tl  Tl6  1  0.8  0.74  0.8  1.0
  Tl  Tl7  1  0.74  0.8  0.8  1.0
  Zn  Zn8  1  0.63  0.88  0.88  1.0
  Zn  Zn9  1  0.88  0.63  0.88  1.0
  Zn  Zn10  1  0.63  0.63  0.63  1.0
  Zn  Zn11  1  0.88  0.88  0.63  1.0
  Zn  Zn12  1  0.77  0.77  0.26  1.0
  Zn  Zn13  1  0.28  0.77  0.77  1.0
  Zn  Zn14  1  0.77  0.28  0.77  1.0
  Zn  Zn15  1  0.77  0.26  0.77  1.0
  Zn  Zn16  1  0.26  0.77  0.77  1.0
  Zn  Zn17  1  0.77  0.77  0.28  1.0
  Zn  Zn18  1  0.51  0.51  0.03  1.0
  Zn  Zn19  1  1.0  0.51  0.51  1.0
  Zn  Zn20  1  0.51  1.0  0.51  1.0
  Zn  Zn21  1  0.51  0.03  0.51  1.0
  Zn  Zn22  1  0.03  0.51  0.51  1.0
  Zn  Zn23  1  0.51  0.51  1.0  1.0

data_TlZn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.21
_cell_length_b   9.21
_cell_length_c   22.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlZn2
_chemical_formula_sum   'Tl24 Zn48'
_cell_volume   1657.26
_cell_formula_units_Z   24
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  9  0.02  0.04  0.5  1.0
  Tl  Tl1  9  0.04  0.02  0.22  1.0
  Tl  Tl2  3  0.0  0.0  0.26  1.0
  Tl  Tl3  3  0.0  0.0  0.46  1.0
  Zn  Zn4  9  0.01  0.5  0.74  1.0
  Zn  Zn5  9  0.01  0.5  0.99  1.0
  Zn  Zn6  9  0.17  0.09  0.2  1.0
  Zn  Zn7  9  0.17  0.34  0.32  1.0
  Zn  Zn8  9  0.17  0.83  0.06  1.0
  Zn  Zn9  3  0.0  0.0  0.37  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn
Tl Tl Tl Tl Tl Tl Tl Tl Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 3 o o o 0 2 o o o 0 1 o o o 0 10 o o o 1 3 o o o 1 2 o o o 1 10 o o o 2 3 o o o 2 10 o o o 3 10 o o o 4 6 o o o 4 7 o o o 4 5 o o o 4 11 o o o 5 7 o o o 5 6 o o o 5 10 o o o 6 7 o o o 6 9 o o o 7 8 o o o 10 18 o o + 10 23 o o o 10 16 o o o 10 13 o o o 10 22 + o o 10 19 o o o 10 15 o o o 10 14 o o o 10 17 o o o 10 12 o o o 10 21 o + o 10 20 o o o 12 17 o o o 13 16 o o o 14 15 o o o 18 23 o o - 19 22 + o o 20 21 o + o 
Zn2Tl is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Zn2Tl clusters. There are six inequivalent Zn sites. In the first Zn site, Zn(5) is bonded in a single-bond geometry to one Zn(6) atom. The Zn(5)-Zn(6) bond length is 0.25 Å. In the second Zn site, Zn(6) is bonded in a single-bond geometry to one Zn(2) and one Zn(5) atom. The Zn(6)-Zn(2) bond length is 2.79 Å. In the third Zn site, Zn(1) is bonded in a single-bond geometry to one Tl(3) atom. The Zn(1)-Tl(3) bond length is 1.17 Å. In the fourth Zn site, Zn(2) is bonded in a 8-coordinate geometry to three equivalent Zn(4), three equivalent Zn(6), one Tl(2), and one Tl(4) atom. All Zn(2)-Zn(4) bond lengths are 2.63 Å. The Zn(2)-Tl(2) bond length is 1.98 Å. The Zn(2)-Tl(4) bond length is 2.54 Å. In the fifth Zn site, Zn(3) is bonded in a single-bond geometry to one Zn(4) atom. The Zn(3)-Zn(4) bond length is 0.25 Å. In the sixth Zn site, Zn(4) is bonded in a single-bond geometry to one Zn(2) and one Zn(3) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Tl(2) and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 0.89 Å. Both Tl(1)-Tl(1) bond lengths are 0.51 Å. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Zn(2) and three equivalent Tl(1) atoms. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one Zn(1), one Tl(4), and two equivalent Tl(3) atoms. The Tl(3)-Tl(4) bond length is 0.89 Å. Both Tl(3)-Tl(3) bond lengths are 0.51 Å. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one Zn(2) and three equivalent Tl(3) atoms.