data_BaPuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   54.7
_cell_angle_beta   54.7
_cell_angle_gamma   54.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPuO3
_chemical_formula_sum   'Ba2 Pu2 O6'
_cell_volume   188.69
_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
  Ba  Ba0  1  0.0  0.0  0.21  1.0
  Ba  Ba1  1  0.0  0.0  0.9  1.0
  Pu  Pu8  1  0.0  0.0  0.87  1.0
  Pu  Pu9  1  0.0  0.0  0.24  1.0
  O  O2  1  0.34  0.9  0.93  1.0
  O  O3  1  0.69  0.48  0.93  1.0
  O  O4  1  0.98  0.62  0.93  1.0
  O  O5  1  0.02  0.38  0.18  1.0
  O  O6  1  0.31  0.52  0.18  1.0
  O  O7  1  0.66  0.1  0.18  1.0

data_BaPuO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.73
_cell_angle_alpha   62.65
_cell_angle_beta   62.65
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaPuO3
_chemical_formula_sum   'Ba2 Pu2 O6'
_cell_volume   188.69
_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
  Ba  Ba0  2  0.0  0.34  0.16  1.0
  Pu  Pu1  2  0.0  0.32  0.18  1.0
  O  O2  2  0.1  0.63  0.11  1.0
  O  O3  2  0.38  0.63  0.47  1.0
  O  O4  2  0.48  0.37  0.97  1.0

Ba Ba Pu Pu O O O O O O