data_[Pd4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3791]
_cell_length_b [4.0871]
_cell_length_c [5.7712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [PdI]
_chemical_formula_sum '[Pd4 I4]'
_cell_volume [218.5163]
_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  2  0.1557  0.5000  0.5750  1
  Pd  Pd1  2  0.4887  0.5000  0.7867  1
  I  I2  2  0.1183  0.5000  0.0650  1
  I  I3  2  0.3492  0.0000  0.5305  1
]