data_Tl2NiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiRu
_chemical_formula_sum   'Tl2 Ni1 Ru1'
_cell_volume   70.51
_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  Tl2  1  0.64  0.64  0.64  1.0
  Tl  Tl3  1  0.92  0.92  0.92  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.28  0.28  0.28  1.0

data_Tl2NiRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2NiRu
_chemical_formula_sum   'Tl6 Ni3 Ru3'
_cell_volume   211.54
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.08  1.0
  Tl  Tl1  3  0.0  0.0  0.36  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.72  1.0

Tl Tl Ni Ru
Tl Tl Ni Ru 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 + + + 1 3 + + o 1 3 + o + 1 3 o + + 2 3 o o o 2 3 o o - 2 3 o - o 2 3 - o o 
RuNiTl2 crystallizes in the trigonal R3m space group. Ru(1) is bonded in a 10-coordinate geometry to four equivalent Ni(1), three equivalent Tl(1), and three equivalent Tl(2) atoms. There are three shorter (2.75 Å) and one longer (3.17 Å) Ru(1)-Ni(1) bond length. All Ru(1)-Tl(1) bond lengths are 2.70 Å. All Ru(1)-Tl(2) bond lengths are 2.70 Å. Ni(1) is bonded in a single-bond geometry to four equivalent Ru(1), one Tl(2), and three equivalent Tl(1) atoms. The Ni(1)-Tl(2) bond length is 0.92 Å. All Ni(1)-Tl(1) bond lengths are 2.70 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 10-coordinate geometry to three equivalent Ru(1), three equivalent Ni(1), and four equivalent Tl(2) atoms. There are three shorter (2.75 Å) and one longer (3.17 Å) Tl(1)-Tl(2) bond length. In the second Tl site, Tl(2) is bonded in a single-bond geometry to three equivalent Ru(1), one Ni(1), and four equivalent Tl(1) atoms.