data_[Fe4I8]
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 [P2_1/c]
_cell_length_a [8.7521]
_cell_length_b [7.4489]
_cell_length_c [8.3183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeI2]
_chemical_formula_sum '[Fe4 I8]'
_cell_volume [499.4253]
_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  0.1554  0.1752  0.8004  1.0
  I  I1  4  0.1328  0.6722  0.3595  1.0
  I  I2  4  0.3361  0.1893  0.6070  1.0
]