data_Fe3ICl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3ICl
_chemical_formula_sum   'Fe3 I1 Cl1'
_cell_volume   112.82
_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  Fe1  1  0.42  0.0  0.42  1.0
  Fe  Fe2  1  0.42  0.42  0.0  1.0
  Fe  Fe3  1  0.0  0.42  0.42  1.0
  I  I0  1  0.42  0.42  0.42  1.0
  Cl  Cl4  1  0.0  0.0  0.0  1.0

data_Fe3ICl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe3ICl
_chemical_formula_sum   'Fe9 I3 Cl3'
_cell_volume   338.45
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.06  0.53  0.94  1.0
  I  I1  3  0.0  0.0  0.42  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Fe Fe Fe I Cl
Fe Fe Fe I Cl 0 3 o o o 0 4 + o o 0 4 o o + 0 4 o o o 1 3 o o o 1 4 + o o 1 4 o + o 1 4 o o o 2 3 o o o 2 4 o + o 2 4 o o + 2 4 o o o 3 4 o o o 
Fe3ICl crystallizes in the trigonal R3m space group. Fe(1) is bonded in a distorted T-shaped geometry to two equivalent I(1) and one Cl(1) atom. There is one shorter (2.01 Å) and one longer (2.82 Å) Fe(1)-I(1) bond length. The Fe(1)-Cl(1) bond length is 2.84 Å. I(1) is bonded to six equivalent Fe(1) atoms to form distorted corner-sharing IFe6 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms.