data_[Fe8I32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.6730]
_cell_length_b [14.7538]
_cell_length_c [15.4812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [FeI4]
_chemical_formula_sum '[Fe8 I32]'
_cell_volume [1524.1717]
_cell_formula_units_Z [8]
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
[
  Fe  Fe0  8  0.2063  0.3763  0.6231  1
  I  I1  8  0.2455  0.2674  0.7772  1
  I  I2  8  0.2460  0.4850  0.4691  1
  I  I3  4  0.0000  0.0152  0.1933  1
  I  I4  4  0.0000  0.2324  0.0531  1
  I  I5  4  0.0000  0.2479  0.5411  1
  I  I6  4  0.0000  0.4955  0.2051  1
]