data_BaTlRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlRu4
_chemical_formula_sum   'Ba1 Tl1 Ru4'
_cell_volume   118.33
_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  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.84  0.84  0.84  1.0
  Ru  Ru1  1  0.86  0.86  0.93  1.0
  Ru  Ru2  1  0.86  0.93  0.86  1.0
  Ru  Ru3  1  0.93  0.86  0.86  1.0
  Ru  Ru4  1  0.93  0.93  0.93  1.0

data_BaTlRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   13.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTlRu4
_chemical_formula_sum   'Ba3 Tl3 Ru12'
_cell_volume   355.0
_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  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.16  1.0
  Ru  Ru2  9  0.02  0.98  0.12  1.0
  Ru  Ru3  3  0.0  0.0  0.07  1.0

Ba Tl Ru Ru Ru Ru
Ba Tl Ru Ru Ru Ru 0 5 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
RuBaRu3Tl is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Ru3Tl clusters and three RuBa clusters. In each Ru3Tl cluster, Ru(1) is bonded in a 3-coordinate geometry to two equivalent Ru(1) and one Tl(1) atom. Both Ru(1)-Ru(1) bond lengths are 0.41 Å. The Ru(1)-Tl(1) bond length is 0.58 Å. Tl(1) is bonded in a 3-coordinate geometry to three equivalent Ru(1) atoms. In each RuBa cluster, Ba(1) is bonded in a single-bond geometry to one Ru(2) atom. The Ba(1)-Ru(2) bond length is 0.90 Å. Ru(2) is bonded in a single-bond geometry to one Ba(1) atom.