data_TbPu2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbPu2Ti
_chemical_formula_sum   'Tb1 Pu2 Ti1'
_cell_volume   99.99
_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
  Tb  Tb2  1  0.68  0.68  0.68  1.0
  Pu  Pu0  1  0.84  0.84  0.84  1.0
  Pu  Pu1  1  0.53  0.53  0.53  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_TbPu2Ti
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbPu2Ti
_chemical_formula_sum   'Tb3 Pu6 Ti3'
_cell_volume   299.97
_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
  Tb  Tb0  3  0.0  0.0  0.32  1.0
  Pu  Pu1  3  0.0  0.0  0.16  1.0
  Pu  Pu2  3  0.0  0.0  0.47  1.0
  Ti  Ti3  3  0.0  0.0  0.0  1.0

Tb Pu Pu Ti
Tb Pu Pu Ti 0 2 o o o 0 1 o o o 1 3 + + + 
Pu2TbTi crystallizes in the trigonal R3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a linear geometry to one Tb(1) and one Ti(1) atom. The Pu(1)-Tb(1) bond length is 2.02 Å. The Pu(1)-Ti(1) bond length is 2.02 Å. In the second Pu site, Pu(2) is bonded in a single-bond geometry to one Tb(1) atom. The Pu(2)-Tb(1) bond length is 2.02 Å. Tb(1) is bonded to one Pu(1), one Pu(2), and three equivalent Ti(1) atoms to form distorted corner-sharing TbPu2Ti3 trigonal bipyramids. All Tb(1)-Ti(1) bond lengths are 3.02 Å. Ti(1) is bonded in a 4-coordinate geometry to one Pu(1) and three equivalent Tb(1) atoms.