data_ZrTl2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.27
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   91.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Ru
_chemical_formula_sum   'Zr1 Tl2 Ru1'
_cell_volume   91.43
_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  0.89  0.0  0.78  1.0
  Tl  Tl1  1  0.23  0.0  0.38  1.0
  Tl  Tl2  1  0.49  0.64  0.16  1.0
  Ru  Ru0  1  0.54  0.64  0.39  1.0

data_ZrTl2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.29
_cell_length_c   8.48
_cell_angle_alpha   91.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Ru
_chemical_formula_sum   'Zr1 Tl2 Ru1'
_cell_volume   91.43
_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  0.22  1.0
  Tl  Tl1  1  0.0  0.77  0.62  1.0
  Tl  Tl2  1  0.36  0.51  0.84  1.0
  Ru  Ru3  1  0.36  0.46  0.61  1.0

Zr Tl Tl Ru
Zr Tl Tl Ru 0 3 o - o 0 3 o o o 0 2 o - + 0 2 + - + 0 1 o o o 0 1 + o o 0 0 + o o 0 0 o + o 1 3 o - o 1 2 o - o 2 3 o o o 
ZrRuTl2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent Zr(1), one Ru(1), one Tl(1), and one Tl(2) atom. There are two shorter (3.27 Å) and two longer (3.29 Å) Zr(1)-Zr(1) bond lengths. The Zr(1)-Ru(1) bond length is 3.61 Å. The Zr(1)-Tl(1) bond length is 3.60 Å. The Zr(1)-Tl(2) bond length is 3.76 Å. Ru(1) is bonded in a 4-coordinate geometry to one Zr(1), one Tl(2), and three equivalent Tl(1) atoms. The Ru(1)-Tl(2) bond length is 1.96 Å. There are a spread of Ru(1)-Tl(1) bond distances ranging from 1.57-2.57 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 1-coordinate geometry to one Zr(1) and three equivalent Ru(1) atoms. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Zr(1) and one Ru(1) atom.