data_[H16Pd16I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.9323]
_cell_length_b [13.5684]
_cell_length_c [8.7699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [HPdI]
_chemical_formula_sum '[H16 Pd16 I16]'
_cell_volume [1062.8777]
_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
[
  H  H0  16  0.0797  0.0427  0.7907  1
  Pd  Pd1  16  0.1027  0.4176  0.2848  1
  I  I2  16  0.0115  0.2267  0.3133  1
]