data_VBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   9.04
_cell_angle_alpha   99.96
_cell_angle_beta   99.96
_cell_angle_gamma   55.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VBr3
_chemical_formula_sum   'V1 Br3'
_cell_volume   103.39
_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  0.0  1.0
  Br  Br0  1  0.43  0.0  0.43  1.0
  Br  Br1  1  0.39  0.0  0.37  1.0
  Br  Br2  1  0.46  0.0  0.5  1.0

data_VBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.75
_cell_length_c   9.04
_cell_angle_alpha   99.96
_cell_angle_beta   90.0
_cell_angle_gamma   117.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VBr3
_chemical_formula_sum   'V1 Br3'
_cell_volume   103.39
_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  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.54  0.5  1.0
  Br  Br2  1  0.0  0.57  0.57  1.0
  Br  Br3  1  0.0  0.61  0.63  1.0

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