data_PI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.21
_cell_length_b   12.21
_cell_length_c   3.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PI3
_chemical_formula_sum   'P2 I6'
_cell_volume   488.16
_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  P6  1  0.1  0.52  0.84  1.0
  P  P7  1  0.0  0.05  0.95  1.0
  I  I0  1  0.94  0.46  0.95  1.0
  I  I1  1  0.26  0.46  0.95  1.0
  I  I2  1  0.1  0.65  0.95  1.0
  I  I3  1  0.16  0.11  0.84  1.0
  I  I4  1  0.84  0.11  0.84  1.0
  I  I5  1  0.0  0.92  0.84  1.0

data_PI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.78
_cell_length_b   12.21
_cell_length_c   12.21
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PI3
_chemical_formula_sum   'P2 I6'
_cell_volume   488.16
_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  0.45  0.05  0.24  1.0
  I  I1  2  0.45  0.11  0.82  1.0
  I  I2  2  0.45  0.79  0.82  1.0
  I  I3  2  0.45  0.95  0.64  1.0

P P I I I I I I