data_[Fe2I2Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7841]
_cell_length_b [5.9500]
_cell_length_c [8.1758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [FeICl3]
_chemical_formula_sum '[Fe2 I2 Cl6]'
_cell_volume [324.9481]
_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  2  0.4625  0.2917  0.6865  1
  I  I1  2  0.1871  0.6758  0.1779  1
  Cl  Cl2  2  0.2098  0.5193  0.6454  1
  Cl  Cl3  2  0.3406  0.0923  0.8675  1
  Cl  Cl4  2  0.3595  0.0436  0.4571  1
]