data_Ti2OsPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2OsPb
_chemical_formula_sum   'Ti2 Os1 Pb1'
_cell_volume   71.45
_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  0.94  0.94  0.94  1.0
  Ti  Ti3  1  0.65  0.65  0.65  1.0
  Os  Os0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.29  0.29  0.29  1.0

data_Ti2OsPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2OsPb
_chemical_formula_sum   'Ti6 Os3 Pb3'
_cell_volume   214.34
_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  0.06  1.0
  Ti  Ti1  3  0.0  0.0  0.35  1.0
  Os  Os2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.71  1.0

Ti Ti Os Pb
Ti Ti Os Pb 0 2 + + + 0 1 + o o 0 1 o + o 0 1 o o + 0 3 + + o 0 3 + o + 0 3 o + + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o 
Ti2OsPb crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Os(1) and three equivalent Pb(1) atoms. The Ti(1)-Os(1) bond length is 0.68 Å. All Ti(1)-Pb(1) bond lengths are 2.70 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to three equivalent Os(1) and three equivalent Pb(1) atoms. All Ti(2)-Os(1) bond lengths are 2.70 Å. All Ti(2)-Pb(1) bond lengths are 2.70 Å. Os(1) is bonded in a single-bond geometry to one Ti(1), three equivalent Ti(2), and four equivalent Pb(1) atoms. There are three shorter (2.73 Å) and one longer (3.35 Å) Os(1)-Pb(1) bond length. Pb(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and four equivalent Os(1) atoms.