data_V3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Br
_chemical_formula_sum   'V6 Br2'
_cell_volume   124.1
_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  0.0  0.39  0.38  1.0
  V  V3  1  0.61  0.19  0.38  1.0
  V  V4  1  0.39  0.19  0.38  1.0
  V  V5  1  0.82  0.49  0.13  1.0
  V  V6  1  0.2  0.7  0.13  1.0
  V  V7  1  0.43  0.7  0.13  1.0
  Br  Br0  1  0.0  0.25  0.13  1.0
  Br  Br1  1  0.82  0.63  0.38  1.0

data_V3Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.51
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   V3Br
_chemical_formula_sum   'V6 Br2'
_cell_volume   124.1
_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  0.13  0.2  0.75  1.0
  V  V1  2  0.13  0.59  0.95  1.0
  V  V2  2  0.13  0.98  0.75  1.0
  Br  Br3  2  0.13  0.41  0.19  1.0

V V V V V V Br Br
V V V V V V Br Br 0 6 o o o 1 2 o o o 3 7 o o o 4 5 o o o 