data_PdI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdI
_chemical_formula_sum   'Pd2 I2'
_cell_volume   112.71
_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
  Pd  Pd2  1  0.13  0.23  0.26  1.0
  Pd  Pd3  1  0.0  0.46  0.66  1.0
  I  I0  1  0.13  0.23  0.63  1.0
  I  I1  1  0.0  0.46  0.03  1.0

data_PdI
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdI
_chemical_formula_sum   'Pd2 I2'
_cell_volume   112.71
_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
  Pd  Pd0  1  -0.0  0.46  0.66  1.0
  Pd  Pd1  1  0.13  0.23  0.26  1.0
  I  I2  1  -0.0  0.46  0.03  1.0
  I  I3  1  0.13  0.23  0.63  1.0

Pd Pd I I