data_PI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   7.43
_cell_length_c   7.49
_cell_angle_alpha   80.48
_cell_angle_beta   75.3
_cell_angle_gamma   79.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PI2
_chemical_formula_sum   'P2 I4'
_cell_volume   250.78
_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
  P  P4  1  0.45  0.16  0.84  1.0
  P  P5  1  0.55  0.07  0.34  1.0
  I  I0  1  0.7  0.75  0.97  1.0
  I  I1  1  0.3  0.47  0.22  1.0
  I  I2  1  0.71  0.75  0.21  1.0
  I  I3  1  0.29  0.47  0.97  1.0

data_PI2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.78
_cell_length_b   7.43
_cell_length_c   7.49
_cell_angle_alpha   80.48
_cell_angle_beta   75.3
_cell_angle_gamma   79.74
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PI2
_chemical_formula_sum   'P2 I4'
_cell_volume   250.78
_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
  P  P0  2  0.05  0.96  0.25  1.0
  I  I1  2  0.2  0.64  0.88  1.0
  I  I2  2  0.21  0.64  0.12  1.0

P P I I I I