data_Ti2RuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2RuPb
_chemical_formula_sum   'Ti2 Ru1 Pb1'
_cell_volume   73.14
_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  Ti2  1  0.55  0.55  0.37  1.0
  Ti  Ti3  1  0.0  0.0  0.64  1.0
  Ru  Ru1  1  0.0  0.0  0.99  1.0
  Pb  Pb0  1  0.55  0.55  0.95  1.0

data_Ti2RuPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2RuPb
_chemical_formula_sum   'Ti4 Ru2 Pb2'
_cell_volume   146.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Ti0  2  0.0  0.0  0.64  1.0
  Ti  Ti1  2  0.05  0.5  0.37  1.0
  Ru  Ru2  2  0.0  0.0  0.99  1.0
  Pb  Pb3  2  0.05  0.5  0.95  1.0

Ti Ti Ru Pb
Ti Ti Ru Pb 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 2 o + - 0 2 + o - 0 2 + + - 0 0 + o o 0 0 o + o 0 3 o o - 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 
Ti2RuPb crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 13-coordinate geometry to four equivalent Ti(1), four equivalent Ti(2), four equivalent Ru(1), and one Pb(1) atom. All Ti(1)-Ti(1) bond lengths are 3.11 Å. There are a spread of Ti(1)-Ti(2) bond distances ranging from 2.83-3.17 Å. There are a spread of Ti(1)-Ru(1) bond distances ranging from 3.44-3.73 Å. The Ti(1)-Pb(1) bond length is 3.13 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to four equivalent Ti(1), one Ru(1), and four equivalent Pb(1) atoms. The Ti(2)-Ru(1) bond length is 2.72 Å. There are a spread of Ti(2)-Pb(1) bond distances ranging from 3.11-3.43 Å. Ru(1) is bonded in a 5-coordinate geometry to one Ti(2), four equivalent Ti(1), and four equivalent Pb(1) atoms. There are a spread of Ru(1)-Pb(1) bond distances ranging from 1.99-2.45 Å. Pb(1) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ti(2), and four equivalent Ru(1) atoms.