data_Fe3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73
_cell_length_b   7.73
_cell_length_c   7.73
_cell_angle_alpha   19.84
_cell_angle_beta   19.84
_cell_angle_gamma   19.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cl
_chemical_formula_sum   'Fe3 Cl1'
_cell_volume   46.52
_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  0.0  0.0  0.05  1.0
  Fe  Fe2  1  0.0  0.0  0.36  1.0
  Fe  Fe3  1  0.0  0.0  0.67  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Fe3Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.61
_cell_length_b   2.66
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   101.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe3Cl
_chemical_formula_sum   'Fe6 Cl2'
_cell_volume   93.05
_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  0.33  1.0
  Fe  Fe1  2  0.0  0.0  0.64  1.0
  Fe  Fe2  2  0.0  0.0  0.95  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Fe Fe Fe Cl
Fe3Cl crystallizes in the monoclinic Cm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(2) and one Cl(1) atom. The Fe(1)-Fe(2) bond length is 2.40 Å. The Fe(1)-Cl(1) bond length is 0.41 Å. In the second Fe site, Fe(2) is bonded to one Fe(1); one Fe(3); and six Fe(2,2) atoms to form a mixture of distorted edge and corner-sharing FeFe8 hexagonal bipyramids. The Fe(2)-Fe(3) bond length is 2.40 Å. All Fe(2)-Fe(2,2) bond lengths are 2.66 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Fe(2) and one Cl(1) atom. The Fe(3)-Cl(1) bond length is 2.53 Å. In the fourth Fe site, Fe(2) is bonded to one Fe(1); one Fe(3); and six Fe(2,2) atoms to form a mixture of distorted edge and corner-sharing FeFe8 hexagonal bipyramids. The Fe(2)-Fe(1) bond length is 2.40 Å. The Fe(2)-Fe(3) bond length is 2.40 Å. Both Fe(2)-Fe(2) bond lengths are 2.66 Å. Cl(1) is bonded in a single-bond geometry to one Fe(1) and one Fe(3) atom.