data_TlRu4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRu4Au
_chemical_formula_sum   'Tl1 Ru4 Au1'
_cell_volume   101.35
_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  Tl5  1  0.55  0.55  0.55  1.0
  Ru  Ru1  1  0.63  0.63  0.77  1.0
  Ru  Ru2  1  0.63  0.77  0.63  1.0
  Ru  Ru3  1  0.77  0.63  0.63  1.0
  Ru  Ru4  1  0.77  0.77  0.77  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_TlRu4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlRu4Au
_chemical_formula_sum   'Tl3 Ru12 Au3'
_cell_volume   304.06
_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  0.45  1.0
  Ru  Ru1  9  0.05  0.09  0.32  1.0
  Ru  Ru2  3  0.0  0.0  0.23  1.0
  Au  Au3  3  0.0  0.0  0.0  1.0

Tl Ru Ru Ru Ru Au
Ru4AuTl crystallizes in the trigonal R3m space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 2-coordinate geometry to one Ru(2), two equivalent Ru(1), two equivalent Au(1), and one Tl(1) atom. The Ru(1)-Ru(2) bond length is 1.29 Å. Both Ru(1)-Ru(1) bond lengths are 0.75 Å. Both Ru(1)-Au(1) bond lengths are 2.83 Å. The Ru(1)-Tl(1) bond length is 1.67 Å. In the second Ru site, Ru(2) is bonded in a 7-coordinate geometry to three equivalent Ru(1), one Au(1), and three equivalent Tl(1) atoms. The Ru(2)-Au(1) bond length is 2.93 Å. All Ru(2)-Tl(1) bond lengths are 3.35 Å. Au(1) is bonded in a 7-coordinate geometry to one Ru(2) and six equivalent Ru(1) atoms. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Ru(2) atoms.