data_VFe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   140.64
_cell_angle_beta   140.64
_cell_angle_gamma   56.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFe2Cl
_chemical_formula_sum   'V1 Fe2 Cl1'
_cell_volume   55.96
_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  0.57  1.0
  Fe  Fe1  1  0.75  0.0  0.28  1.0
  Fe  Fe2  1  0.0  0.75  0.28  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   4.95
_cell_length_b   4.95
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   118.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VFe2Cl
_chemical_formula_sum   'V2 Fe4 Cl2'
_cell_volume   111.91
_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  0.07  0.5  0.57  1.0
  Fe  Fe1  4  0.41  0.13  0.53  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

V Fe Fe Cl
V Fe Fe Cl 0 1 - o o 0 2 o - o 0 3 o o + 0 3 o o o 1 3 + o + 1 3 + o o 1 3 o o o 2 3 o o o 2 3 o + + 2 3 o + o 
VFe2Cl crystallizes in the monoclinic Cm space group. V(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one Cl(1) atom. Both V(1)-Fe(1) bond lengths are 0.95 Å. The V(1)-Cl(1) bond length is 2.24 Å. Fe(1) is bonded in a single-bond geometry to one V(1) and two equivalent Cl(1) atoms. There is one shorter (2.62 Å) and one longer (2.91 Å) Fe(1)-Cl(1) bond length. Cl(1) is bonded in a distorted single-bond geometry to one V(1) and four equivalent Fe(1) atoms.