data_BaYTlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYTlRu
_chemical_formula_sum   'Ba1 Y1 Tl1 Ru1'
_cell_volume   98.92
_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  0.51  0.51  0.51  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.84  0.84  0.84  1.0
  Ru  Ru1  1  0.67  0.67  0.67  1.0

data_BaYTlRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaYTlRu
_chemical_formula_sum   'Ba3 Y3 Tl3 Ru3'
_cell_volume   296.76
_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  0.49  1.0
  Y  Y1  3  0.0  0.0  0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.16  1.0
  Ru  Ru3  3  0.0  0.0  0.33  1.0

Ba Y Tl Ru
BaYRuTl crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to one Ru(1) and three equivalent Tl(1) atoms. The Ba(1)-Ru(1) bond length is 2.09 Å. All Ba(1)-Tl(1) bond lengths are 3.00 Å. Y(1) is bonded to three equivalent Ru(1) and one Tl(1) atom to form distorted YTlRu3 trigonal pyramids that share corners with three equivalent Tl(1)Ba3YRu trigonal bipyramids and corners with six equivalent Y(1)TlRu3 trigonal pyramids. All Y(1)-Ru(1) bond lengths are 3.00 Å. The Y(1)-Tl(1) bond length is 2.09 Å. Ru(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Y(1), and one Tl(1) atom. The Ru(1)-Tl(1) bond length is 2.09 Å. Tl(1) is bonded to three equivalent Ba(1), one Y(1), and one Ru(1) atom to form distorted TlBa3YRu trigonal bipyramids that share corners with six equivalent Tl(1)Ba3YRu trigonal bipyramids and corners with three equivalent Y(1)TlRu3 trigonal pyramids.