data_ZrTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   10.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl3
_chemical_formula_sum   'Zr1 Tl3'
_cell_volume   108.4
_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  Tl0  1  0.78  0.0  0.23  1.0
  Tl  Tl1  1  0.0  0.0  0.37  1.0
  Tl  Tl2  1  0.78  0.0  0.51  1.0

data_ZrTl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   10.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl3
_chemical_formula_sum   'Zr1 Tl3'
_cell_volume   108.4
_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  Zr0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.37  1.0
  Tl  Tl2  1  0.78  0.0  0.23  1.0
  Tl  Tl3  1  0.78  0.0  0.51  1.0

Zr Tl Tl Tl
Zr Tl Tl Tl 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o o 0 1 o o o 1 2 + o o 2 3 - o o 
ZrTl3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrTl3 cluster. Zr(1) is bonded in a single-bond geometry to one Tl(1) atom. The Zr(1)-Tl(1) bond length is 2.61 Å. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 1.64 Å. In the second Tl site, Tl(2) is bonded in a bent 120 degrees geometry to one Tl(1) and one Tl(3) atom. The Tl(2)-Tl(3) bond length is 1.64 Å. In the third Tl site, Tl(3) is bonded in a single-bond geometry to one Tl(2) atom.