data_TlBiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBiRu
_chemical_formula_sum   'Tl1 Bi1 Ru1'
_cell_volume   80.93
_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  0.43  0.43  0.43  1.0
  Bi  Bi0  1  0.72  0.72  0.72  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_TlBiRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlBiRu
_chemical_formula_sum   'Tl3 Bi3 Ru3'
_cell_volume   242.8
_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  0.57  1.0
  Bi  Bi1  3  0.0  0.0  0.28  1.0
  Ru  Ru2  3  0.0  0.0  0.0  1.0

Tl Bi Ru
Tl Bi Ru 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 o + + 1 2 + o + 1 2 + + o 1 2 + + + 
RuTlBi is half-Heusler structured and crystallizes in the trigonal R3m space group. Ru(1) is bonded to three equivalent Tl(1) and four equivalent Bi(1) atoms to form distorted RuTl3Bi4 hexagonal pyramids that share corners with four equivalent Tl(1)Bi4Ru3 hexagonal pyramids, corners with six equivalent Ru(1)Tl3Bi4 hexagonal pyramids, edges with six equivalent Ru(1)Tl3Bi4 hexagonal pyramids, and edges with six equivalent Tl(1)Bi4Ru3 hexagonal pyramids. All Ru(1)-Tl(1) bond lengths are 3.04 Å. There are three shorter (2.87 Å) and one longer (3.37 Å) Ru(1)-Bi(1) bond length. Tl(1) is bonded to three equivalent Ru(1) and four equivalent Bi(1) atoms to form distorted TlBi4Ru3 hexagonal pyramids that share corners with four equivalent Ru(1)Tl3Bi4 hexagonal pyramids, corners with six equivalent Tl(1)Bi4Ru3 hexagonal pyramids, edges with six equivalent Ru(1)Tl3Bi4 hexagonal pyramids, and edges with six equivalent Tl(1)Bi4Ru3 hexagonal pyramids. There are three shorter (2.87 Å) and one longer (3.37 Å) Tl(1)-Bi(1) bond length. Bi(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ru(1) and four equivalent Tl(1) atoms.