data_VFe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.97
_cell_length_c   6.88
_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   59.18
_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  0.45  0.0  0.11  1.0
  Fe  Fe1  1  0.45  0.0  0.37  1.0
  Fe  Fe2  1  0.0  0.49  0.78  1.0
  Cl  Cl0  1  0.0  0.0  0.05  1.0

data_VFe2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.89
_cell_length_b   2.97
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   VFe2Cl
_chemical_formula_sum   'V1 Fe2 Cl1'
_cell_volume   59.18
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  V0  1  0.45  0.0  0.11  1.0
  Fe  Fe1  1  0.0  0.5  0.78  1.0
  Fe  Fe2  1  0.45  0.0  0.37  1.0
  Cl  Cl3  1  0.0  0.0  0.05  1.0

V Fe Fe Cl
V Fe Fe Cl 0 3 o o o 0 1 o o o 0 2 o o - 0 2 o - - 2 2 + o o 2 2 o + o 2 3 o o + 2 3 o + + 