data_[Fe4I16]
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 [C2/c]
_cell_length_a [13.6090]
_cell_length_b [8.0469]
_cell_length_c [6.7367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeI4]
_chemical_formula_sum '[Fe4 I16]'
_cell_volume [737.7183]
_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
[
  Fe  Fe0  4  0.0000  0.3664  0.2500  1.0
  I  I1  8  0.1047  0.3919  0.9295  1.0
  I  I2  8  0.1211  0.1475  0.3772  1.0
]