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 [Pmn2_1]
_cell_length_a [3.9106]
_cell_length_b [6.8504]
_cell_length_c [14.4859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [FeI2]
_chemical_formula_sum '[Fe4 I8]'
_cell_volume [388.0690]
_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  2  0.0000  0.0165  0.0000  1
  Fe  Fe1  2  0.0000  0.4106  0.5074  1
  I  I2  2  0.0000  0.1022  0.6242  1
  I  I3  2  0.0000  0.3955  0.1108  1
  I  I4  2  0.0000  0.7080  0.8832  1
  I  I5  2  0.0000  0.7890  0.3967  1
]