data_ZrTl2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2In
_chemical_formula_sum   'Zr1 Tl2 In1'
_cell_volume   104.59
_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  0.96  1.0
  Tl  Tl1  1  0.0  0.0  0.77  1.0
  Tl  Tl2  1  0.63  0.63  0.75  1.0
  In  In0  1  0.63  0.63  0.06  1.0

data_ZrTl2In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTl2In
_chemical_formula_sum   'Zr2 Tl4 In2'
_cell_volume   209.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.96  1.0
  Tl  Tl1  2  0.0  0.0  0.77  1.0
  Tl  Tl2  2  0.13  0.5  0.75  1.0
  In  In3  2  0.13  0.5  0.06  1.0

Zr Tl Tl In
ZrTl2In crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrTl2In clusters. Zr(1) is bonded in a 2-coordinate geometry to one Tl(1) and one In(1) atom. The Zr(1)-Tl(1) bond length is 1.89 Å. The Zr(1)-In(1) bond length is 1.95 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 1.72 Å. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one Tl(1) atom. In(1) is bonded in a 1-coordinate geometry to one Zr(1) atom.