data_[Pd4Se8I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0445]
_cell_length_b [3.8126]
_cell_length_c [16.7007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PdSe2I]
_chemical_formula_sum '[Pd4 Se8 I4]'
_cell_volume [512.2125]
_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  4  0.0271  0.2500  0.0898  1
  Se  Se1  4  0.1585  0.2500  0.9460  1
  Se  Se2  4  0.1682  0.7500  0.1586  1
  I  I3  4  0.0212  0.2500  0.6117  1
]