data_TlZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   146.11
_cell_angle_beta   65.43
_cell_angle_gamma   125.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn3
_chemical_formula_sum   'Tl1 Zn3'
_cell_volume   79.73
_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  Tl0  1  0.0  0.74  0.34  1.0
  Zn  Zn1  1  0.0  0.0  0.42  1.0
  Zn  Zn2  1  0.64  0.86  0.9  1.0
  Zn  Zn3  1  0.64  0.14  0.9  1.0

data_TlZn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.13
_cell_length_c   5.63
_cell_angle_alpha   117.07
_cell_angle_beta   106.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn3
_chemical_formula_sum   'Tl1 Zn3'
_cell_volume   79.73
_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  Tl0  1  0.34  0.6  0.6  1.0
  Zn  Zn1  1  0.42  0.42  0.42  1.0
  Zn  Zn2  1  0.9  0.04  0.68  1.0
  Zn  Zn3  1  0.9  0.75  0.4  1.0

Tl Zn Zn Zn
Tl Zn Zn Zn 0 1 o + o 2 3 o + o 
Zn3Tl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zn3Tl cluster. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Tl(1) atom. The Zn(1)-Tl(1) bond length is 1.12 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one Zn(3) atom. The Zn(2)-Zn(3) bond length is 1.60 Å. In the third Zn site, Zn(3) is bonded in a distorted L-shaped geometry to one Zn(2) and one Tl(1) atom. The Zn(3)-Tl(1) bond length is 1.97 Å. Tl(1) is bonded in a 1-coordinate geometry to one Zn(1) and one Zn(3) atom.