data_ZrTl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6
_cell_length_b   7.6
_cell_length_c   7.6
_cell_angle_alpha   151.79
_cell_angle_beta   150.06
_cell_angle_gamma   41.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2As
_chemical_formula_sum   'Zr1 Tl2 As1'
_cell_volume   103.52
_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  0.11  1.0
  Tl  Tl1  1  0.85  0.0  0.46  1.0
  Tl  Tl2  1  0.0  0.96  0.65  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrTl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.93
_cell_length_c   7.6
_cell_angle_alpha   104.97
_cell_angle_beta   104.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2As
_chemical_formula_sum   'Zr1 Tl2 As1'
_cell_volume   103.52
_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  0.11  0.11  1.0
  Tl  Tl1  1  0.0  0.46  0.61  1.0
  Tl  Tl2  1  0.04  0.68  0.68  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Zr Tl Tl As
Zr Tl Tl As 0 3 o o o 1 2 + - o 
ZrTl2As crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrTl2As cluster. Zr(1) is bonded in a single-bond geometry to one As(1) atom. The Zr(1)-As(1) bond length is 0.83 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Tl(2) atom. The Tl(1)-Tl(2) bond length is 0.91 Å. In the second Tl site, Tl(2) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one As(1) atom. The Tl(2)-As(1) bond length is 2.44 Å. As(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Tl(2) atom.