data_V2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Br
_chemical_formula_sum   'V8 Br4'
_cell_volume   226.32
_cell_formula_units_Z   4
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  V4  1  0.0  0.0  0.9  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  V  V6  1  0.45  0.82  0.35  1.0
  V  V7  1  0.13  0.65  0.45  1.0
  V  V8  1  0.55  0.82  0.35  1.0
  V  V9  1  0.0  0.31  0.35  1.0
  V  V10  1  0.58  0.17  0.45  1.0
  V  V11  1  0.03  0.65  0.45  1.0
  Br  Br0  1  0.58  0.49  0.41  1.0
  Br  Br1  1  0.0  0.98  0.31  1.0
  Br  Br2  1  0.0  0.98  0.39  1.0
  Br  Br3  1  0.58  0.49  0.49  1.0

data_V2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Br
_chemical_formula_sum   'V8 Br4'
_cell_volume   226.32
_cell_formula_units_Z   4
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  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.0  0.9  1.0
  V  V2  1  0.0  0.31  0.35  1.0
  V  V3  1  0.03  0.65  0.45  1.0
  V  V4  1  0.13  0.65  0.45  1.0
  V  V5  1  0.45  0.82  0.35  1.0
  V  V6  1  0.55  0.82  0.35  1.0
  V  V7  1  0.58  0.17  0.45  1.0
  Br  Br8  1  0.0  0.98  0.31  1.0
  Br  Br9  1  0.0  0.98  0.39  1.0
  Br  Br10  1  0.58  0.49  0.41  1.0
  Br  Br11  1  0.58  0.49  0.49  1.0

V V V V V V V V Br Br Br Br
V V V V V V V V Br Br Br Br 0 1 o o + 2 4 o o o 2 6 o + o 3 7 o o o 3 5 o o o 4 6 o + o 5 7 o o o 5 9 o - o 5 10 o - o 6 8 o o o 6 11 o o o 8 11 o o o 9 10 o o o 