data_BaTlFeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlFeRu
_chemical_formula_sum   'Ba1 Tl1 Fe1 Ru1'
_cell_volume   93.37
_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
  Ba  Ba0  1  0.8  0.8  0.8  1.0
  Tl  Tl3  1  0.6  0.6  0.6  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.4  0.4  0.4  1.0

data_BaTlFeRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTlFeRu
_chemical_formula_sum   'Ba3 Tl3 Fe3 Ru3'
_cell_volume   280.12
_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
  Ba  Ba0  3  0.0  0.0  0.2  1.0
  Tl  Tl1  3  0.0  0.0  0.4  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.6  1.0

Ba Tl Fe Ru
Ba Tl Fe Ru 0 1 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 + + + 0 2 + + o 0 2 o + + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - 
BaRuFeTl crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to three equivalent Ru(1), one Fe(1), and one Tl(1) atom. All Ba(1)-Ru(1) bond lengths are 3.05 Å. The Ba(1)-Fe(1) bond length is 2.49 Å. The Ba(1)-Tl(1) bond length is 2.49 Å. Ru(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), three equivalent Fe(1), and four equivalent Tl(1) atoms. All Ru(1)-Fe(1) bond lengths are 3.06 Å. There is one shorter (2.49 Å) and three longer (3.38 Å) Ru(1)-Tl(1) bond lengths. Fe(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Ru(1) atoms. Tl(1) is bonded in a distorted linear geometry to one Ba(1) and four equivalent Ru(1) atoms.