data_V2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.1
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   91.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2BrCl
_chemical_formula_sum   'V2 Br1 Cl1'
_cell_volume   82.49
_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  V2  1  0.76  0.05  0.38  1.0
  V  V3  1  0.51  0.05  0.45  1.0
  Br  Br0  1  0.63  0.0  0.92  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_V2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.1
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   91.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2BrCl
_chemical_formula_sum   'V2 Br1 Cl1'
_cell_volume   82.49
_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  V0  1  0.51  0.05  0.45  1.0
  V  V1  1  0.76  0.05  0.38  1.0
  Br  Br2  1  0.63  0.0  0.92  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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