data_PuI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   123.73
_cell_angle_beta   123.73
_cell_angle_gamma   83.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuI3
_chemical_formula_sum   'Pu1 I3'
_cell_volume   134.28
_cell_formula_units_Z   1
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  Pu3  1  0.0  0.0  0.38  1.0
  I  I0  1  0.77  0.0  0.19  1.0
  I  I1  1  0.0  0.77  0.19  1.0
  I  I2  1  0.0  0.0  0.0  1.0

data_PuI3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   131.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PuI3
_chemical_formula_sum   'Pu2 I6'
_cell_volume   268.57
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.12  0.5  0.62  1.0
  I  I1  4  0.2  0.38  0.58  1.0
  I  I2  2  0.0  0.0  0.0  1.0

Pu I I I
Pu I I I 0 1 - o o 0 2 o - o 0 3 o o o 1 3 + o o 2 3 o + o 