data_ZrTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.84
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   94.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Si
_chemical_formula_sum   'Zr1 Tl2 Si1'
_cell_volume   99.07
_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  0.81  0.92  0.16  1.0
  Tl  Tl1  1  0.72  0.92  0.13  1.0
  Tl  Tl2  1  0.63  0.0  0.93  1.0
  Si  Si0  1  0.61  0.0  0.72  1.0

data_ZrTl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.84
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   94.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Si
_chemical_formula_sum   'Zr1 Tl2 Si1'
_cell_volume   99.07
_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  0.81  0.92  0.16  1.0
  Tl  Tl1  1  0.63  0.0  0.93  1.0
  Tl  Tl2  1  0.72  0.92  0.13  1.0
  Si  Si3  1  0.61  0.0  0.72  1.0

Zr Tl Tl Si
Zr Tl Tl Si 0 1 o o o 0 2 o + - 1 2 o + - 2 3 o o o 
ZrTl2Si crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrTl2Si cluster. Zr(1) is bonded in a single-bond geometry to one Tl(1) atom. The Zr(1)-Tl(1) bond length is 0.36 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Zr(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 1.50 Å. In the second Tl site, Tl(2) is bonded in a distorted linear geometry to one Tl(1) and one Si(1) atom. The Tl(2)-Si(1) bond length is 1.51 Å. Si(1) is bonded in a single-bond geometry to one Tl(2) atom.