data_ZrTl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   144.69
_cell_angle_beta   129.82
_cell_angle_gamma   62.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Re
_chemical_formula_sum   'Zr1 Tl2 Re1'
_cell_volume   86.23
_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  0.67  1.0
  Tl  Tl1  1  0.0  0.0  0.17  1.0
  Tl  Tl2  1  0.0  0.46  0.43  1.0
  Re  Re0  1  0.76  0.0  0.66  1.0

data_ZrTl2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.93
_cell_length_c   5.81
_cell_angle_alpha   115.09
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Re
_chemical_formula_sum   'Zr1 Tl2 Re1'
_cell_volume   86.23
_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  0.33  0.33  0.33  1.0
  Tl  Tl1  1  0.57  0.04  0.04  1.0
  Tl  Tl2  1  0.83  0.83  0.83  1.0
  Re  Re3  1  0.1  0.34  0.1  1.0

Zr Tl Tl Re
Zr Tl Tl Re 0 3 - o o 0 2 o - o 1 2 o o o 
ZrReTl2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to one Re(1), one Tl(1), and two equivalent Tl(2) atoms. The Zr(1)-Re(1) bond length is 1.34 Å. The Zr(1)-Tl(1) bond length is 2.92 Å. There is one shorter (2.12 Å) and one longer (2.69 Å) Zr(1)-Tl(2) bond length. Re(1) is bonded in a distorted single-bond geometry to one Zr(1), two equivalent Tl(1), and two equivalent Tl(2) atoms. There is one shorter (2.32 Å) and one longer (3.41 Å) Re(1)-Tl(1) bond length. There is one shorter (2.22 Å) and one longer (2.24 Å) Re(1)-Tl(2) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Zr(1), two equivalent Re(1), and two equivalent Tl(2) atoms. There is one shorter (1.71 Å) and one longer (2.53 Å) Tl(1)-Tl(2) bond length. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Re(1), and two equivalent Tl(1) atoms.