data_PdI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   8.39
_cell_length_c   25.35
_cell_angle_alpha   90.0
_cell_angle_beta   91.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdI2
_chemical_formula_sum   'Pd4 I8'
_cell_volume   1482.94
_cell_formula_units_Z   4
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
  Pd  Pd0  1  0.82  0.63  0.82  1.0
  Pd  Pd1  1  0.94  0.37  0.94  1.0
  Pd  Pd2  1  0.32  0.87  0.82  1.0
  Pd  Pd3  1  0.44  0.13  0.94  1.0
  I  I4  1  0.11  0.59  0.89  1.0
  I  I5  1  0.65  0.41  0.88  1.0
  I  I6  1  0.01  0.84  0.76  1.0
  I  I7  1  0.51  0.66  0.76  1.0
  I  I8  1  0.26  0.34  0.0  1.0
  I  I9  1  0.76  0.16  0.0  1.0
  I  I10  1  0.15  0.09  0.88  1.0
  I  I11  1  0.61  0.91  0.89  1.0

Pd Pd Pd Pd I I I I I I I I 0 5 o o o 0 7 o o o 0 4 + o o 0 6 + o o 1 9 o o + 1 5 o o o 1 8 + o + 1 4 + o o 2 6 o o o 2 10 o + o 2 7 o o o 2 11 o o o 3 10 o o o 3 8 o o + 3 11 o - o 3 9 o o + 
data_PdI2
_symmetry_space_group_name_H-M   P2_1/c
_cell_length_a   25.35
_cell_length_b   8.39
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   91.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   14
_chemical_formula_structural   PdI2
_chemical_formula_sum   'Pd4 I8'
_cell_volume   1482.94
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z+1/2'
  4  'x, -y+1/2, z+1/2'
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
  Pd  Pd0  4  0.44  0.13  0.94  1.0
  I  I1  4  0.38  0.16  0.62  1.0
  I  I2  4  0.49  0.59  0.27  1.0
