data_ZrTl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Re
_chemical_formula_sum   'Zr1 Tl2 Re1'
_cell_volume   84.1
_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
  Tl  Tl1  1  0.49  0.7  0.54  1.0
  Tl  Tl2  1  0.49  0.3  0.54  1.0
  Re  Re0  1  0.98  0.0  0.0  1.0

data_ZrTl2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   114.18
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Re
_chemical_formula_sum   'Zr1 Tl2 Re1'
_cell_volume   84.1
_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
  Tl  Tl1  1  0.54  0.49  0.7  1.0
  Tl  Tl2  1  0.54  0.49  0.3  1.0
  Re  Re3  1  0.0  0.98  0.0  1.0

Zr Tl Tl Re
Zr Tl Tl Re 0 3 - o o 1 2 o o o 
ZrReTl2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a single-bond geometry to one Re(1) and two equivalent Tl(2) atoms. The Zr(1)-Re(1) bond length is 0.14 Å. There is one shorter (2.87 Å) and one longer (2.99 Å) Zr(1)-Tl(2) bond length. Re(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent Tl(1) atoms. There is one shorter (2.87 Å) and one longer (2.99 Å) Re(1)-Tl(1) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to two equivalent Re(1) and two equivalent Tl(2) atoms. There is one shorter (2.21 Å) and one longer (3.27 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 Tl(1), and two equivalent Tl(2) atoms. Both Tl(2)-Tl(2) bond lengths are 3.07 Å.