The material described by PuAl3 crystallizes in the trigonal R-3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to six equivalent Al(1) and six equivalent Al(2) atoms to form PuAl12 cuboctahedra that share corners with six equivalent Pu(1)Al12 cuboctahedra, edges with six equivalent Al(1)Pu4Al8 cuboctahedra, faces with six equivalent Al(1)Pu4Al8 cuboctahedra, and faces with eight equivalent Pu(2)Al12 cuboctahedra. In the second Pu site, Pu(2) is bonded to three equivalent Al(1) and nine equivalent Al(2) atoms to form PuAl12 cuboctahedra that share corners with six equivalent Al(1)Pu4Al8 cuboctahedra, corners with nine equivalent Pu(2)Al12 cuboctahedra, edges with six equivalent Al(1)Pu4Al8 cuboctahedra, faces with three equivalent Pu(2)Al12 cuboctahedra, faces with three equivalent Al(1)Pu4Al8 cuboctahedra, and faces with four equivalent Pu(1)Al12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 10-coordinate geometry to one Pu(1), three equivalent Pu(2), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Al site, Al(1) is bonded to two equivalent Pu(1), two equivalent Pu(2), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlPu4Al8 cuboctahedra that share corners with four equivalent Pu(2)Al12 cuboctahedra, corners with six equivalent Al(1)Pu4Al8 cuboctahedra, edges with two equivalent Pu(1)Al12 cuboctahedra, edges with four equivalent Pu(2)Al12 cuboctahedra, edges with four equivalent Al(1)Pu4Al8 cuboctahedra, faces with two equivalent Pu(1)Al12 cuboctahedra, faces with two equivalent Pu(2)Al12 cuboctahedra, and faces with four equivalent Al(1)Pu4Al8 cuboctahedra. is represented by the CIF file [CIF]
data_PuAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.904
_cell_length_b   7.904
_cell_length_c   7.904
_cell_angle_alpha   45.779
_cell_angle_beta   45.779
_cell_angle_gamma   45.779
_symmetry_Int_Tables_number   1
_cell_volume   231.197
_cell_formula_units_Z   3
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  Pu0  1  0.000  0.000  0.000  1.0
  Pu  Pu1  1  0.219  0.219  0.219  1.0
  Pu  Pu2  1  0.781  0.781  0.781  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  0.500  0.000  0.500  1.0
  Al  Al5  1  0.000  0.500  0.500  1.0
  Al  Al6  1  0.746  0.293  0.293  1.0
  Al  Al7  1  0.293  0.293  0.746  1.0
  Al  Al8  1  0.293  0.746  0.293  1.0
  Al  Al9  1  0.707  0.254  0.707  1.0
  Al  Al10  1  0.254  0.707  0.707  1.0
  Al  Al11  1  0.707  0.707  0.254  1.0
[/CIF]
.
The material described by PuAl3 crystallizes in the trigonal R-3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to six equivalent Al(1) and six equivalent Al(2) atoms to form PuAl12 cuboctahedra that share corners with six equivalent Pu(1)Al12 cuboctahedra, edges with six equivalent Al(1)Pu4Al8 cuboctahedra, faces with six equivalent Al(1)Pu4Al8 cuboctahedra, and faces with eight equivalent Pu(2)Al12 cuboctahedra. In the second Pu site, Pu(2) is bonded to three equivalent Al(1) and nine equivalent Al(2) atoms to form PuAl12 cuboctahedra that share corners with six equivalent Al(1)Pu4Al8 cuboctahedra, corners with nine equivalent Pu(2)Al12 cuboctahedra, edges with six equivalent Al(1)Pu4Al8 cuboctahedra, faces with three equivalent Pu(2)Al12 cuboctahedra, faces with three equivalent Al(1)Pu4Al8 cuboctahedra, and faces with four equivalent Pu(1)Al12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 10-coordinate geometry to one Pu(1), three equivalent Pu(2), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Al site, Al(1) is bonded to two equivalent Pu(1), two equivalent Pu(2), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlPu4Al8 cuboctahedra that share corners with four equivalent Pu(2)Al12 cuboctahedra, corners with six equivalent Al(1)Pu4Al8 cuboctahedra, edges with two equivalent Pu(1)Al12 cuboctahedra, edges with four equivalent Pu(2)Al12 cuboctahedra, edges with four equivalent Al(1)Pu4Al8 cuboctahedra, faces with two equivalent Pu(1)Al12 cuboctahedra, faces with two equivalent Pu(2)Al12 cuboctahedra, and faces with four equivalent Al(1)Pu4Al8 cuboctahedra. is represented by the CIF file [CIF]
data_PuAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.904
_cell_length_b   7.904
_cell_length_c   7.904
_cell_angle_alpha   45.779
_cell_angle_beta   45.779
_cell_angle_gamma   45.779
_symmetry_Int_Tables_number   1
_cell_volume   231.197
_cell_formula_units_Z   3
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  Pu0  1  0.000  0.000  0.000  1.0
  Pu  Pu1  1  0.219  0.219  0.219  1.0
  Pu  Pu2  1  0.781  0.781  0.781  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  0.500  0.000  0.500  1.0
  Al  Al5  1  0.000  0.500  0.500  1.0
  Al  Al6  1  0.746  0.293  0.293  1.0
  Al  Al7  1  0.293  0.293  0.746  1.0
  Al  Al8  1  0.293  0.746  0.293  1.0
  Al  Al9  1  0.707  0.254  0.707  1.0
  Al  Al10  1  0.254  0.707  0.707  1.0
  Al  Al11  1  0.707  0.707  0.254  1.0
[/CIF]
.