data_CaTlRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlRu3
_chemical_formula_sum   'Ca1 Tl1 Ru3'
_cell_volume   127.66
_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
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.52  0.52  0.52  1.0
  Ru  Ru0  1  0.52  0.0  0.52  1.0
  Ru  Ru1  1  0.52  0.52  0.0  1.0
  Ru  Ru2  1  0.0  0.52  0.52  1.0

data_CaTlRu3
_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   CaTlRu3
_chemical_formula_sum   'Ca3 Tl3 Ru9'
_cell_volume   382.99
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.52  1.0
  Ru  Ru2  9  0.17  0.35  0.35  1.0

Ca Tl Ru Ru Ru
Ca Tl Ru Ru Ru 0 1 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 
CaRu3Tl is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to twelve equivalent Ru(1) atoms to form CaRu12 cuboctahedra that share corners with twelve equivalent Ca(1)Ru12 cuboctahedra, faces with six equivalent Ca(1)Ru12 cuboctahedra, and faces with eight equivalent Tl(1)Ru6 octahedra. There are a spread of Ca(1)-Ru(1) bond distances ranging from 3.43-3.69 Å. Ru(1) is bonded in a 2-coordinate geometry to four equivalent Ca(1) and two equivalent Tl(1) atoms. There is one shorter (2.43 Å) and one longer (2.61 Å) Ru(1)-Tl(1) bond length. Tl(1) is bonded to six equivalent Ru(1) atoms to form TlRu6 octahedra that share corners with six equivalent Tl(1)Ru6 octahedra and faces with eight equivalent Ca(1)Ru12 cuboctahedra. The corner-sharing octahedra are not tilted.