data_ZrTa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   140.29
_cell_angle_beta   128.95
_cell_angle_gamma   66.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Tl
_chemical_formula_sum   'Zr1 Ta2 Tl1'
_cell_volume   81.81
_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  0.98  1.0
  Ta  Ta0  1  0.87  0.0  0.09  1.0
  Ta  Ta1  1  0.0  0.0  0.18  1.0
  Tl  Tl2  1  0.87  0.0  0.56  1.0

data_ZrTa2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.75
_cell_length_c   5.51
_cell_angle_alpha   115.52
_cell_angle_beta   109.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Tl
_chemical_formula_sum   'Zr1 Ta2 Tl1'
_cell_volume   81.81
_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  0.98  0.98  1.0
  Ta  Ta1  1  0.0  0.09  0.22  1.0
  Ta  Ta2  1  0.0  0.18  0.18  1.0
  Tl  Tl3  1  0.0  0.56  0.69  1.0

Zr Ta Ta Tl
Zr Ta Ta Tl 0 1 - o + 0 2 o o + 0 3 - o o 1 2 + o o 
ZrTa2Tl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrTa2Tl cluster. Zr(1) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one Tl(1) atom. The Zr(1)-Ta(1) bond length is 1.16 Å. The Zr(1)-Ta(2) bond length is 1.10 Å. The Zr(1)-Tl(1) bond length is 1.96 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Ta(2) atom. The Ta(1)-Ta(2) bond length is 0.56 Å. In the second Ta site, Ta(2) is bonded in a 2-coordinate geometry to one Zr(1) and one Ta(1) atom. Tl(1) is bonded in a distorted single-bond geometry to one Zr(1) atom.