data_TlIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIrRu
_chemical_formula_sum   'Tl1 Ir1 Ru1'
_cell_volume   60.39
_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  0.56  0.56  0.56  1.0
  Ir  Ir0  1  0.11  0.11  0.11  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_TlIrRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   10.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlIrRu
_chemical_formula_sum   'Tl3 Ir3 Ru3'
_cell_volume   181.17
_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  0.44  1.0
  Ru  Ru1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.89  1.0

Tl Ir Ru
RuIrTl crystallizes in the trigonal R3m space group. Ru(1) is bonded to one Ir(1) and three equivalent Tl(1) atoms to form RuTl3Ir tetrahedra that share corners with three equivalent Tl(1)Ir3Ru3 octahedra, corners with three equivalent Ir(1)Tl3Ru tetrahedra, corners with six equivalent Ru(1)Tl3Ir tetrahedra, and edges with three equivalent Ir(1)Tl3Ru tetrahedra. The corner-sharing octahedral tilt angles are 65°. The Ru(1)-Ir(1) bond length is 1.23 Å. All Ru(1)-Tl(1) bond lengths are 2.80 Å. Ir(1) is bonded to one Ru(1) and three equivalent Tl(1) atoms to form IrTl3Ru tetrahedra that share corners with three equivalent Tl(1)Ir3Ru3 octahedra, corners with three equivalent Ru(1)Tl3Ir tetrahedra, corners with six equivalent Ir(1)Tl3Ru tetrahedra, and edges with three equivalent Ru(1)Tl3Ir tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Ir(1)-Tl(1) bond lengths are 2.80 Å. Tl(1) is bonded to three equivalent Ru(1) and three equivalent Ir(1) atoms to form distorted TlIr3Ru3 octahedra that share corners with three equivalent Ru(1)Tl3Ir tetrahedra, corners with three equivalent Ir(1)Tl3Ru tetrahedra, and edges with six equivalent Tl(1)Ir3Ru3 octahedra.