data_VBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   152.5
_cell_angle_beta   137.19
_cell_angle_gamma   51.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VBr2Cl
_chemical_formula_sum   'V1 Br2 Cl1'
_cell_volume   103.09
_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  0.22  1.0
  Br  Br0  1  0.0  0.52  0.94  1.0
  Br  Br1  1  0.64  0.0  0.28  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_VBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.04
_cell_length_c   6.91
_cell_angle_alpha   111.4
_cell_angle_beta   103.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VBr2Cl
_chemical_formula_sum   'V1 Br2 Cl1'
_cell_volume   103.09
_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  0.78  0.78  0.78  1.0
  Br  Br1  1  0.06  0.58  0.58  1.0
  Br  Br2  1  0.36  0.72  0.36  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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