data_[Fe2I4]
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 [P1]
_cell_length_a [3.6707]
_cell_length_b [19.9515]
_cell_length_c [19.9515]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeI2]
_chemical_formula_sum '[Fe2 I4]'
_cell_volume [1265.4077]
_cell_formula_units_Z [2]
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  1  0.0785  0.4814  0.0347  1
  Fe  Fe1  1  0.5785  0.4217  0.9443  1
  I  I2  1  0.0786  0.3362  0.8434  1
  I  I3  1  0.5786  0.4062  0.0717  1
  I  I4  1  0.5796  0.5752  0.0215  1
  I  I5  1  0.6061  0.7794  0.0844  1
]