data_PuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuSe3
_chemical_formula_sum   'Pu2 Se6'
_cell_volume   174.85
_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  0.46  0.41  1.0
  Pu  Pu1  1  1.0  0.73  0.22  1.0
  Se  Se2  1  0.0  0.8  0.22  1.0
  Se  Se3  1  0.44  0.29  0.22  1.0
  Se  Se4  1  0.56  0.29  0.22  1.0
  Se  Se5  1  1.0  0.39  0.41  1.0
  Se  Se6  1  0.56  0.9  0.41  1.0
  Se  Se7  1  0.43  0.9  0.41  1.0

data_PuSe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.63
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PuSe3
_chemical_formula_sum   'Pu2 Se6'
_cell_volume   174.85
_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
  Pu  Pu0  2  0.09  0.5  0.36  1.0
  Se  Se1  2  0.09  0.06  0.81  1.0
  Se  Se2  2  0.09  0.5  0.3  1.0
  Se  Se3  2  0.09  0.94  0.81  1.0

Pu Pu Se Se Se Se Se Se