data_TiRu2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu2Pb
_chemical_formula_sum   'Ti1 Ru2 Pb1'
_cell_volume   67.36
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.84  0.84  0.84  1.0
  Ru  Ru2  1  0.23  0.23  0.23  1.0
  Pb  Pb0  1  0.61  0.61  0.61  1.0

data_TiRu2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   11.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiRu2Pb
_chemical_formula_sum   'Ti3 Ru6 Pb3'
_cell_volume   202.08
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Ru  Ru1  3  0.0  0.0  0.16  1.0
  Ru  Ru2  3  0.0  0.0  0.77  1.0
  Pb  Pb3  3  0.0  0.0  0.39  1.0

Ti Ru Ru Pb
Ti Ru Ru Pb 0 1 - - - 0 2 o o o 0 2 o o - 0 2 - o o 0 2 o - o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 + + o 1 2 + o + 1 2 o + + 1 3 o + o 1 3 + o o 1 3 o o + 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
TiRu2Pb is Heusler structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a distorted single-bond geometry to one Ru(1), one Ru(2), and three equivalent Pb(1) atoms. The Ti(1)-Ru(1) bond length is 1.74 Å. The Ti(1)-Ru(2) bond length is 2.57 Å. All Ti(1)-Pb(1) bond lengths are 2.70 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a single-bond geometry to one Ti(1) and four equivalent Pb(1) atoms. There is one shorter (2.57 Å) and three longer (2.88 Å) Ru(1)-Pb(1) bond lengths. In the second Ru site, Ru(2) is bonded in a 1-coordinate geometry to one Ti(1) and three equivalent Pb(1) atoms. All Ru(2)-Pb(1) bond lengths are 2.70 Å. Pb(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ru(2), and four equivalent Ru(1) atoms.