data_VFe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFe2Cl
_chemical_formula_sum   'V1 Fe2 Cl1'
_cell_volume   53.69
_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
  V  V3  1  0.0  0.0  0.06  1.0
  Fe  Fe1  1  0.48  0.48  0.76  1.0
  Fe  Fe2  1  0.48  0.48  0.36  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_VFe2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VFe2Cl
_chemical_formula_sum   'V2 Fe4 Cl2'
_cell_volume   107.38
_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
  V  V0  2  0.0  0.0  0.06  1.0
  Fe  Fe1  2  0.48  0.0  0.36  1.0
  Fe  Fe2  2  0.48  0.0  0.76  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

V Fe Fe Cl
VFe2Cl crystallizes in the monoclinic Cm space group. V(1) is bonded in a single-bond geometry to four equivalent Fe(2) and one Cl(1) atom. There are a spread of V(1)-Fe(2) bond distances ranging from 2.72-2.84 Å. The V(1)-Cl(1) bond length is 0.37 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Fe(2) and four equivalent Cl(1) atoms. The Fe(1)-Fe(2) bond length is 2.46 Å. There are a spread of Fe(1)-Cl(1) bond distances ranging from 2.49-2.62 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to four equivalent V(1), one Fe(1), and four equivalent Fe(2) atoms. All Fe(2)-Fe(2) bond lengths are 2.96 Å. Cl(1) is bonded in a single-bond geometry to one V(1) and four equivalent Fe(1) atoms.