data_Pu2FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   6.8
_cell_angle_alpha   120.52
_cell_angle_beta   120.52
_cell_angle_gamma   89.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu2FeO4
_chemical_formula_sum   'Pu4 Fe2 O8'
_cell_volume   221.01
_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  Pu10  1  0.0  0.69  0.06  1.0
  Pu  Pu11  1  0.38  0.69  0.21  1.0
  Pu  Pu12  1  0.69  0.38  0.79  1.0
  Pu  Pu13  1  0.69  0.0  0.64  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.38  0.42  1.0
  O  O2  1  0.0  0.68  0.68  1.0
  O  O3  1  0.68  0.0  0.01  1.0
  O  O4  1  0.69  0.38  0.17  1.0
  O  O5  1  0.38  0.68  0.59  1.0
  O  O6  1  0.38  0.69  0.83  1.0
  O  O7  1  0.69  0.0  0.26  1.0
  O  O8  1  0.06  0.0  0.26  1.0
  O  O9  1  0.38  0.32  0.59  1.0

data_Pu2FeO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.8
_cell_angle_alpha   119.74
_cell_angle_beta   119.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu2FeO4
_chemical_formula_sum   'Pu4 Fe2 O8'
_cell_volume   221.01
_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  Pu0  1  0.37  0.06  0.37  1.0
  Pu  Pu1  1  0.41  0.1  0.72  1.0
  Pu  Pu2  1  0.52  0.84  0.15  1.0
  Pu  Pu3  1  0.64  0.95  0.95  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.05  0.42  0.05  1.0
  O  O6  1  0.01  0.33  0.33  1.0
  O  O7  1  0.14  0.46  0.77  1.0
  O  O8  1  0.26  0.57  0.57  1.0
  O  O9  1  0.26  0.2  0.2  1.0
  O  O10  1  0.27  0.21  0.9  1.0
  O  O11  1  0.79  0.47  0.1  1.0
  O  O12  1  0.91  0.21  0.53  1.0
  O  O13  1  1.0  0.68  1.0  1.0

Pu Pu Pu Pu Fe Fe O O O O O O O O
Pu2FeO4 crystallizes in the triclinic P1 space group. There are four inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a distorted single-bond geometry to one O(1) and one O(7) atom. The Pu(1)-O(1) bond length is 2.56 Å. The Pu(1)-O(7) bond length is 1.75 Å. In the second Pu site, Pu(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one O(6) atom. The Pu(2)-O(3) bond length is 3.02 Å. The Pu(2)-O(4) bond length is 2.59 Å. The Pu(2)-O(5) bond length is 2.59 Å. The Pu(2)-O(6) bond length is 2.83 Å. In the third Pu site, Pu(3) is bonded in a distorted single-bond geometry to one O(3), one O(6), and one O(8) atom. The Pu(3)-O(3) bond length is 2.56 Å. The Pu(3)-O(6) bond length is 3.20 Å. The Pu(3)-O(8) bond length is 1.75 Å. In the fourth Pu site, Pu(4) is bonded in a 3-coordinate geometry to one Fe(1), one O(2), one O(4), and one O(6) atom. The Pu(4)-Fe(1) bond length is 2.30 Å. The Pu(4)-O(2) bond length is 2.59 Å. The Pu(4)-O(4) bond length is 2.83 Å. The Pu(4)-O(6) bond length is 2.59 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to one Pu(4), one O(1), one O(2), and one O(7) atom. The Fe(1)-O(1) bond length is 2.14 Å. The Fe(1)-O(2) bond length is 2.20 Å. The Fe(1)-O(7) bond length is 1.59 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Fe(2)-O(1) bond length is 1.94 Å. The Fe(2)-O(2) bond length is 2.40 Å. The Fe(2)-O(3) bond length is 1.94 Å. The Fe(2)-O(4) bond length is 2.65 Å. The Fe(2)-O(5) bond length is 2.40 Å. The Fe(2)-O(6) bond length is 2.65 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Pu(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Pu(4), one Fe(1), one Fe(2), and one O(6) atom. The O(2)-O(6) bond length is 1.63 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Pu(2), one Pu(3), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Pu(2), one Pu(4), one Fe(2), and one O(5) atom. The O(4)-O(5) bond length is 1.63 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Pu(2), one Fe(2), and one O(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Pu(2), one Pu(3), one Pu(4), one Fe(2), and one O(2) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Pu(1) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Pu(3) atom.