data_BaPuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   8.75
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPuO3
_chemical_formula_sum   'Ba4 Pu4 O12'
_cell_volume   338.34
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.99  0.19  0.04  1.0
  Ba  Ba1  1  0.09  0.19  0.08  1.0
  Ba  Ba2  1  0.11  0.56  0.16  1.0
  Ba  Ba3  1  0.21  0.56  0.19  1.0
  Pu  Pu16  1  0.1  0.0  0.12  1.0
  Pu  Pu17  1  0.0  0.0  0.0  1.0
  Pu  Pu18  1  0.1  0.38  0.12  1.0
  Pu  Pu19  1  0.0  0.38  0.0  1.0
  O  O4  1  0.4  0.36  0.71  1.0
  O  O5  1  0.5  0.36  0.41  1.0
  O  O6  1  0.08  0.19  0.76  1.0
  O  O7  1  0.18  0.19  0.59  1.0
  O  O8  1  0.4  0.01  0.71  1.0
  O  O9  1  0.5  0.01  0.41  1.0
  O  O10  1  0.7  0.74  0.82  1.0
  O  O11  1  0.8  0.74  0.53  1.0
  O  O12  1  0.02  0.56  0.64  1.0
  O  O13  1  0.13  0.56  0.48  1.0
  O  O14  1  0.7  0.39  0.82  1.0
  O  O15  1  0.8  0.39  0.53  1.0

data_BaPuO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.2
_cell_length_b   6.23
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPuO3
_chemical_formula_sum   'Ba4 Pu4 O12'
_cell_volume   338.34
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.01  0.96  0.81  1.0
  Ba  Ba1  1  0.79  0.81  0.44  1.0
  Ba  Ba2  1  0.89  0.84  0.44  1.0
  Ba  Ba3  1  0.91  0.92  0.81  1.0
  Pu  Pu4  1  0.0  0.0  0.0  1.0
  Pu  Pu5  1  0.0  -0.0  0.62  1.0
  Pu  Pu6  1  0.9  0.88  0.0  1.0
  Pu  Pu7  1  0.9  0.88  0.62  1.0
  O  O8  1  0.2  0.47  0.26  1.0
  O  O9  1  0.2  0.47  0.61  1.0
  O  O10  1  0.3  0.18  0.26  1.0
  O  O11  1  0.3  0.18  0.61  1.0
  O  O12  1  0.5  0.59  0.64  1.0
  O  O13  1  0.5  0.59  0.99  1.0
  O  O14  1  0.6  0.29  0.64  1.0
  O  O15  1  0.6  0.29  0.99  1.0
  O  O16  1  0.82  0.41  0.81  1.0
  O  O17  1  0.87  0.52  0.44  1.0
  O  O18  1  0.92  0.24  0.81  1.0
  O  O19  1  0.98  0.36  0.44  1.0

Ba Ba Ba Ba Pu Pu Pu Pu O O O O O O O O O O O O
Ba Ba Ba Ba Pu Pu Pu Pu O O O O O O O O O O O O 0 1 + o o 2 3 o o o 4 5 o o o 6 7 o o o 7 18 - o - 8 11 o o o 8 9 o o o 8 18 o o o 9 19 o o o 10 11 o o o 11 12 o o o 12 13 o o o 14 15 o o o 15 16 + o o 16 17 o o o 16 19 - o o 18 19 o o o 
BaPuO3 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one Ba(2), one Pu(2), one Pu(4), and one O(3) atom. The Ba(1)-Ba(2) bond length is 0.67 Å. The Ba(1)-Pu(2) bond length is 1.67 Å. The Ba(1)-Pu(4) bond length is 1.67 Å. The Ba(1)-O(3) bond length is 1.85 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ba(1), one Pu(1), one Pu(3), and one O(3) atom. The Ba(2)-Pu(1) bond length is 1.67 Å. The Ba(2)-Pu(3) bond length is 1.67 Å. The Ba(2)-O(3) bond length is 2.00 Å. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to one Ba(4), one Pu(3), one O(10), one O(8), and one O(9) atom. The Ba(3)-Ba(4) bond length is 0.67 Å. The Ba(3)-Pu(3) bond length is 1.67 Å. The Ba(3)-O(10) bond length is 2.00 Å. The Ba(3)-O(8) bond length is 3.36 Å. The Ba(3)-O(9) bond length is 3.27 Å. In the fourth Ba site, Ba(4) is bonded in a distorted L-shaped geometry to one Ba(3), one O(10), and one O(2) atom. The Ba(4)-O(10) bond length is 1.85 Å. The Ba(4)-O(2) bond length is 2.87 Å. There are four inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 3-coordinate geometry to one Ba(2), one Pu(2), one O(5), and one O(6) atom. The Pu(1)-Pu(2) bond length is 0.96 Å. The Pu(1)-O(5) bond length is 3.16 Å. The Pu(1)-O(6) bond length is 3.08 Å. In the second Pu site, Pu(2) is bonded in a 4-coordinate geometry to one Ba(1), one Pu(1), one O(3), one O(5), and one O(7) atom. The Pu(2)-O(3) bond length is 2.29 Å. The Pu(2)-O(5) bond length is 3.08 Å. The Pu(2)-O(7) bond length is 3.14 Å. In the third Pu site, Pu(3) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Pu(4), one O(1), one O(12), and one O(2) atom. The Pu(3)-Pu(4) bond length is 0.96 Å. The Pu(3)-O(1) bond length is 3.16 Å. The Pu(3)-O(12) bond length is 3.16 Å. The Pu(3)-O(2) bond length is 3.08 Å. In the fourth Pu site, Pu(4) is bonded in a 5-coordinate geometry to one Ba(1), one Pu(3), one O(1), one O(11), one O(3), and one O(9) atom. The Pu(4)-O(1) bond length is 3.08 Å. The Pu(4)-O(11) bond length is 2.16 Å. The Pu(4)-O(3) bond length is 2.29 Å. The Pu(4)-O(9) bond length is 2.79 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Pu(3), one Pu(4), one O(11), and one O(2) atom. The O(1)-O(11) bond length is 2.01 Å. The O(1)-O(2) bond length is 1.96 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(4), one Pu(3), one O(1), and one O(12) atom. The O(2)-O(12) bond length is 2.01 Å. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Pu(2), one Pu(4), and one O(4) atom. The O(3)-O(4) bond length is 1.19 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one O(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Pu(1), one Pu(2), and one O(6) atom. The O(5)-O(6) bond length is 1.96 Å. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Pu(1) and one O(5) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Pu(2) and one O(8) atom. The O(7)-O(8) bond length is 1.96 Å. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ba(3) and one O(7) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(3), one Pu(4), and one O(10) atom. The O(9)-O(10) bond length is 1.19 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(4), and one O(9) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Pu(4), one O(1), and one O(12) atom. The O(11)-O(12) bond length is 1.96 Å. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Pu(3), one O(11), and one O(2) atom.