data_PI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   7.34
_cell_length_c   27.56
_cell_angle_alpha   87.5
_cell_angle_beta   87.14
_cell_angle_gamma   74.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PI2
_chemical_formula_sum   'P2 I4'
_cell_volume   854.75
_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  P0  1  0.97  0.59  0.06  1.0
  P  P1  1  0.27  0.54  0.12  1.0
  I  I2  1  0.88  0.78  0.17  1.0
  I  I3  1  0.11  0.89  0.03  1.0
  I  I4  1  0.13  0.24  0.15  1.0
  I  I5  1  0.36  0.36  0.01  1.0

P P I I I I 0 5 + o o 0 1 + o o 0 3 + o o 1 4 o o o 1 2 - o o 
data_PI2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.39
_cell_length_b   7.34
_cell_length_c   27.56
_cell_angle_alpha   87.5
_cell_angle_beta   87.14
_cell_angle_gamma   74.81
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PI2
_chemical_formula_sum   'P2 I4'
_cell_volume   854.75
_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  0.15  0.47  0.03  1.0
  I  I1  2  0.01  0.17  0.06  1.0
  I  I2  2  0.24  0.29  0.92  1.0
