data_PuU2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98
_cell_length_b   7.98
_cell_length_c   7.98
_cell_angle_alpha   120.33
_cell_angle_beta   120.33
_cell_angle_gamma   89.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuU2O4
_chemical_formula_sum   'Pu2 U4 O8'
_cell_volume   357.87
_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  Pu8  1  0.0  0.0  0.0  1.0
  Pu  Pu9  1  0.0  0.97  0.84  1.0
  U  U10  1  0.0  0.99  0.09  1.0
  U  U11  1  0.99  0.97  0.58  1.0
  U  U12  1  0.97  0.99  0.42  1.0
  U  U13  1  0.99  0.0  0.25  1.0
  O  O0  1  0.0  0.87  0.43  1.0
  O  O1  1  0.1  0.97  0.24  1.0
  O  O2  1  0.87  0.0  0.92  1.0
  O  O3  1  0.97  0.87  0.08  1.0
  O  O4  1  0.97  0.1  0.76  1.0
  O  O5  1  0.85  0.0  0.59  1.0
  O  O6  1  0.1  0.0  0.59  1.0
  O  O7  1  0.97  0.13  0.08  1.0

data_PuU2O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   7.98
_cell_angle_alpha   119.84
_cell_angle_beta   119.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuU2O4
_chemical_formula_sum   'Pu2 U4 O8'
_cell_volume   357.87
_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  0.0  0.0  0.0  1.0
  Pu  Pu1  1  0.86  0.84  0.86  1.0
  U  U2  1  0.1  0.09  0.1  1.0
  U  U3  1  0.25  0.27  0.27  1.0
  U  U4  1  0.43  0.45  0.46  1.0
  U  U5  1  0.61  0.6  0.62  1.0
  O  O6  1  0.21  0.11  0.23  1.0
  O  O7  1  0.27  0.15  0.18  1.0
  O  O8  1  0.55  0.43  0.55  1.0
  O  O9  1  0.59  0.49  0.49  1.0
  O  O10  1  0.59  0.75  0.75  1.0
  O  O11  1  0.66  0.78  0.69  1.0
  O  O12  1  0.92  0.04  0.04  1.0
  O  O13  1  0.95  0.11  0.98  1.0

Pu Pu U U U U O O O O O O O O