data_Tl3FeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3FeRu
_chemical_formula_sum   'Tl3 Fe1 Ru1'
_cell_volume   127.64
_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  Tl1  1  0.0  0.52  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.52  1.0
  Tl  Tl3  1  0.52  0.0  0.0  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.52  0.52  0.52  1.0

data_Tl3FeRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl3FeRu
_chemical_formula_sum   'Tl9 Fe3 Ru3'
_cell_volume   382.93
_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  9  0.01  0.51  0.51  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  3  0.0  0.0  0.52  1.0

Tl Tl Tl Fe Ru
RuFeTl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ru(1) is bonded to twelve equivalent Tl(1) atoms to form distorted RuTl12 cuboctahedra that share corners with twelve equivalent Ru(1)Tl12 cuboctahedra, faces with six equivalent Ru(1)Tl12 cuboctahedra, and faces with eight equivalent Fe(1)Tl6 octahedra. There are a spread of Ru(1)-Tl(1) bond distances ranging from 3.44-3.68 Å. Fe(1) is bonded to six equivalent Tl(1) atoms to form FeTl6 octahedra that share corners with six equivalent Fe(1)Tl6 octahedra and faces with eight equivalent Ru(1)Tl12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.43 Å) and three longer (2.61 Å) Fe(1)-Tl(1) bond lengths. Tl(1) is bonded in a 2-coordinate geometry to four equivalent Ru(1) and two equivalent Fe(1) atoms.