data_TlRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.2
_cell_length_b   9.2
_cell_length_c   9.2
_cell_angle_alpha   17.88
_cell_angle_beta   17.88
_cell_angle_gamma   17.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRu3
_chemical_formula_sum   'Tl1 Ru3'
_cell_volume   64.15
_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
  Tl  Tl3  1  0.0  0.0  0.58  1.0
  Ru  Ru0  1  0.0  0.0  0.97  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.2  1.0

data_TlRu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.95
_cell_length_b   2.86
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   100.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlRu3
_chemical_formula_sum   'Tl2 Ru6'
_cell_volume   128.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tl  Tl0  2  -0.0  0.0  0.42  1.0
  Ru  Ru1  2  -0.0  0.0  0.8  1.0
  Ru  Ru2  2  -0.0  0.0  0.03  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Tl Ru Ru Ru
Tl Ru Ru Ru 0 0 o + - 0 0 + - o 0 0 + o - 1 2 o o + 1 3 o o + 2 3 o o o 
Ru3Tl crystallizes in the monoclinic Cm space group. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a single-bond geometry to one Ru(2) and one Tl(1) atom. The Ru(1)-Ru(2) bond length is 0.30 Å. The Ru(1)-Tl(1) bond length is 3.54 Å. In the second Ru site, Ru(2) is bonded in a single-bond geometry to one Ru(1) and one Ru(3) atom. The Ru(2)-Ru(3) bond length is 1.82 Å. In the third Ru site, Ru(3) is bonded in a distorted single-bond geometry to one Ru(2) and one Tl(1) atom. The Ru(3)-Tl(1) bond length is 3.54 Å. Tl(1) is bonded to one Ru(1), one Ru(3), and six equivalent Tl(1) atoms to form a mixture of corner and edge-sharing TlTl6Ru2 hexagonal bipyramids. All Tl(1)-Tl(1) bond lengths are 2.86 Å.