data_FeCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63
_cell_length_b   8.63
_cell_length_c   8.63
_cell_angle_alpha   22.28
_cell_angle_beta   22.28
_cell_angle_gamma   22.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCl3
_chemical_formula_sum   'Fe1 Cl3'
_cell_volume   81.12
_cell_formula_units_Z   1
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  Fe3  1  0.0  0.0  0.62  1.0
  Cl  Cl0  1  0.0  0.0  0.81  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.0  0.43  1.0

data_FeCl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   3.34
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   102.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeCl3
_chemical_formula_sum   'Fe2 Cl6'
_cell_volume   162.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.38  1.0
  Cl  Cl1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.0  0.0  0.19  1.0
  Cl  Cl3  2  0.0  0.0  0.57  1.0

Fe Cl Cl Cl
Fe Cl Cl Cl 0 3 o o o 0 1 o o o 1 2 o o + 
FeCl3 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two dichloroiron;hydrochloride molecules. Fe(1) is bonded in a linear geometry to one Cl(1) and one Cl(3) atom. The Fe(1)-Cl(1) bond length is 1.63 Å. The Fe(1)-Cl(3) bond length is 1.63 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Fe(1) and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 1.63 Å. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Cl(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Fe(1) atom.