data_Pu2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu2IrO4
_chemical_formula_sum   'Pu4 Ir2 O8'
_cell_volume   224.59
_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  0.62  0.62  0.03  1.0
  Pu  Pu11  1  0.62  0.03  0.62  1.0
  Pu  Pu12  1  0.03  0.62  0.62  1.0
  Pu  Pu13  1  0.03  0.03  0.03  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.41  0.41  0.41  1.0
  O  O2  1  0.66  0.66  0.66  1.0
  O  O3  1  0.66  0.99  0.99  1.0
  O  O4  1  0.99  0.66  0.99  1.0
  O  O5  1  0.07  0.07  0.4  1.0
  O  O6  1  0.99  0.99  0.66  1.0
  O  O7  1  0.07  0.4  0.07  1.0
  O  O8  1  0.4  0.4  0.4  1.0
  O  O9  1  0.4  0.07  0.07  1.0

data_Pu2IrO4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   16.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pu2IrO4
_chemical_formula_sum   'Pu12 Ir6 O24'
_cell_volume   673.77
_cell_formula_units_Z   6
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  9  0.06  0.53  0.91  1.0
  Pu  Pu1  3  0.0  0.0  0.97  1.0
  Ir  Ir2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.59  1.0
  O  O4  9  0.11  0.22  0.82  1.0
  O  O5  9  0.22  0.11  0.12  1.0
  O  O6  3  0.0  0.0  0.34  1.0
  O  O7  3  0.0  0.0  0.6  1.0

Pu Pu Pu Pu Ir Ir O O O O O O O O
Pu Pu Pu Pu Ir Ir O O O O O O O O 0 12 o o o 0 5 o o o 0 13 o + o 0 11 + o o 0 2 + o - 0 1 o + - 0 6 o o - 0 8 o o - 0 7 o o - 1 6 o - o 1 12 o o o 1 5 o o o 1 13 o o + 1 2 + - o 1 10 o - o 1 7 o - o 1 9 + o o 2 11 o o + 2 6 - o o 2 8 - o o 2 12 o o o 2 5 o o o 2 9 o + o 2 10 - o o 3 4 o o o 5 12 o o o 7 13 o + + 8 11 + o + 9 10 - - o 
Pu2IrO4 crystallizes in the trigonal R3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 7-coordinate geometry to one Ir(2), one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. The Pu(1)-Ir(2) bond length is 2.32 Å. The Pu(1)-O(1) bond length is 2.28 Å. The Pu(1)-O(4) bond length is 2.34 Å. Both Pu(1)-O(2) bond lengths are 2.54 Å. Both Pu(1)-O(3) bond lengths are 2.79 Å. In the second Pu site, Pu(2) is bonded in a single-bond geometry to one Ir(1) and three equivalent O(3) atoms. The Pu(2)-Ir(1) bond length is 0.51 Å. All Pu(2)-O(3) bond lengths are 2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to one Pu(2) and three equivalent O(2) atoms. All Ir(1)-O(2) bond lengths are 2.40 Å. In the second Ir site, Ir(2) is bonded in a single-bond geometry to three equivalent Pu(1) and one O(4) atom. The Ir(2)-O(4) bond length is 0.19 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Pu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Pu(1), one Ir(1), and one O(3) atom. The O(2)-O(3) bond length is 1.45 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Pu(2), two equivalent Pu(1), and one O(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to three equivalent Pu(1) and one Ir(2) atom.