data_PuReO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   59.01
_cell_angle_beta   59.01
_cell_angle_gamma   59.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuReO3
_chemical_formula_sum   'Pu2 Re2 O6'
_cell_volume   135.14
_cell_formula_units_Z   2
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  Pu6  1  0.0  0.0  0.23  1.0
  Pu  Pu7  1  0.0  0.0  0.1  1.0
  Re  Re8  1  0.0  0.0  0.32  1.0
  Re  Re9  1  0.0  0.0  0.0  1.0
  O  O0  1  0.89  0.15  0.14  1.0
  O  O1  1  0.15  0.97  0.14  1.0
  O  O2  1  0.95  0.88  0.14  1.0
  O  O3  1  0.05  0.12  0.19  1.0
  O  O4  1  0.85  0.03  0.19  1.0
  O  O5  1  0.11  0.85  0.19  1.0

data_PuReO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.8
_cell_angle_alpha   60.5
_cell_angle_beta   60.5
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PuReO3
_chemical_formula_sum   'Pu2 Re2 O6'
_cell_volume   135.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.44  0.06  1.0
  Re  Re1  2  0.0  0.34  0.16  1.0
  O  O2  2  0.03  0.53  0.09  1.0
  O  O3  2  0.12  0.53  0.81  1.0
  O  O4  2  0.15  0.47  0.98  1.0

Pu Pu Re Re O O O O O O
PuReO3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one PuReO3 cluster. Pu(1) is bonded in a 7-coordinate geometry to one Pu(1), one Re(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Pu(1)-Pu(1) bond length is 0.75 Å. The Pu(1)-Re(1) bond length is 0.54 Å. The Pu(1)-O(3) bond length is 0.75 Å. There is one shorter (0.85 Å) and one longer (0.86 Å) Pu(1)-O(1) bond length. There is one shorter (0.73 Å) and one longer (0.91 Å) Pu(1)-O(2) bond length. Re(1) is bonded in a single-bond geometry to one Pu(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Pu(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent Pu(1) atoms. In the third O site, O(3) is bonded in a single-bond geometry to one Pu(1) atom.