data_Pu3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu3I
_chemical_formula_sum   'Pu3 I1'
_cell_volume   111.29
_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
  Pu  Pu1  1  0.91  0.91  0.91  1.0
  Pu  Pu2  1  0.73  0.73  0.73  1.0
  Pu  Pu3  1  0.82  0.82  0.82  1.0
  I  I0  1  0.0  0.0  0.0  1.0

data_Pu3I
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pu3I
_chemical_formula_sum   'Pu9 I3'
_cell_volume   333.88
_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
  Pu  Pu0  3  0.0  0.0  0.09  1.0
  Pu  Pu1  3  0.0  0.0  0.18  1.0
  Pu  Pu2  3  0.0  0.0  0.27  1.0
  I  I3  3  0.0  0.0  0.0  1.0

Pu Pu Pu I
Pu Pu Pu I 0 2 o o o 0 3 + + + 1 2 o o o 
Pu3I crystallizes in the trigonal R3m space group. There are three inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a single-bond geometry to one Pu(3) and one I(1) atom. The Pu(1)-Pu(3) bond length is 1.20 Å. The Pu(1)-I(1) bond length is 1.20 Å. In the second Pu site, Pu(2) is bonded to one Pu(3) and three equivalent I(1) atoms to form corner-sharing PuPuI3 tetrahedra. The Pu(2)-Pu(3) bond length is 1.20 Å. All Pu(2)-I(1) bond lengths are 3.22 Å. In the third Pu site, Pu(3) is bonded in a linear geometry to one Pu(1) and one Pu(2) atom. I(1) is bonded in a single-bond geometry to one Pu(1) and three equivalent Pu(2) atoms.