data_[Pd16Se32I16]
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 [C2/c]
_cell_length_a [9.5914]
_cell_length_b [10.4268]
_cell_length_c [17.4140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PdSe2I]
_chemical_formula_sum '[Pd16 Se32 I16]'
_cell_volume [1739.4766]
_cell_formula_units_Z [16]
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  8  0.0802  0.0475  0.6679  1
  Pd  Pd1  8  0.0970  0.2638  0.8249  1
  Se  Se2  8  0.1370  0.2621  0.6099  1
  Se  Se3  8  0.2306  0.3064  0.2712  1
  Se  Se4  8  0.2403  0.0925  0.1000  1
  Se  Se5  4  0.0000  0.1257  0.2500  1
  Se  Se6  4  0.0000  0.4456  0.7500  1
  I  I7  8  0.0342  0.3317  0.4379  1
  I  I8  8  0.1699  0.0511  0.9158  1
]