data_ZrTaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   3.09
_cell_angle_alpha   91.91
_cell_angle_beta   91.91
_cell_angle_gamma   111.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaTl2
_chemical_formula_sum   'Zr1 Ta1 Tl2'
_cell_volume   86.5
_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
  Ta  Ta0  1  0.1  0.0  0.0  1.0
  Tl  Tl1  1  0.46  0.74  0.54  1.0
  Tl  Tl2  1  0.46  0.26  0.54  1.0

data_ZrTaTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   111.01
_cell_angle_beta   91.91
_cell_angle_gamma   91.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaTl2
_chemical_formula_sum   'Zr1 Ta1 Tl2'
_cell_volume   86.5
_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
  Ta  Ta1  1  0.0  0.1  0.0  1.0
  Tl  Tl2  1  0.54  0.46  0.26  1.0
  Tl  Tl3  1  0.54  0.46  0.74  1.0

Zr Ta Tl Tl
ZrTaTl2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a single-bond geometry to one Ta(1) and two equivalent Tl(1) atoms. The Zr(1)-Ta(1) bond length is 0.56 Å. There is one shorter (3.05 Å) and one longer (3.32 Å) Zr(1)-Tl(1) bond length. Ta(1) is bonded in a single-bond geometry to one Zr(1), two equivalent Tl(1), and two equivalent Tl(2) atoms. There is one shorter (3.14 Å) and one longer (3.25 Å) Ta(1)-Tl(1) bond length. There is one shorter (2.48 Å) and one longer (2.51 Å) Ta(1)-Tl(2) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Ta(1), two equivalent Tl(1), and two equivalent Tl(2) atoms. Both Tl(1)-Tl(1) bond lengths are 3.09 Å. There is one shorter (2.65 Å) and one longer (2.82 Å) Tl(1)-Tl(2) bond length. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to two equivalent Ta(1) and two equivalent Tl(1) atoms.