data_VCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCl
_chemical_formula_sum   'V2 Cl2'
_cell_volume   70.03
_cell_formula_units_Z   2
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  V2  1  0.52  0.88  0.33  1.0
  V  V3  1  0.0  0.75  0.43  1.0
  Cl  Cl0  1  0.52  0.88  0.99  1.0
  Cl  Cl1  1  0.0  0.75  0.76  1.0

data_VCl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   VCl
_chemical_formula_sum   'V2 Cl2'
_cell_volume   70.03
_cell_formula_units_Z   2
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  2  0.26  0.56  0.95  1.0
  Cl  Cl1  2  0.26  0.56  0.61  1.0

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