data_VBr2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.63
_cell_length_c   26.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VBr2O
_chemical_formula_sum   'V1 Br2 O1'
_cell_volume   345.14
_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  0.5  0.5  0.27  1.0
  Br  Br1  1  0.5  0.0  0.2  1.0
  Br  Br2  1  0.5  0.0  0.34  1.0
  O  O3  1  0.0  0.5  0.27  1.0

V Br Br O 0 3 o o o 0 3 + o o 0 1 o + o 0 1 o o o 0 2 o + o 0 2 o o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 
data_VBr2O
_symmetry_space_group_name_H-M   Pmmm
_cell_length_a   3.62
_cell_length_b   3.63
_cell_length_c   26.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   47
_chemical_formula_structural   VBr2O
_chemical_formula_sum   'V1 Br2 O1'
_cell_volume   345.14
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, -y, z'
  4  'x, y, -z'
  5  'x, -y, -z'
  6  '-x, y, z'
  7  '-x, y, -z'
  8  '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  0.5  0.5  0.0  1.0
  Br  Br1  2  0.5  0.0  0.07  1.0
  O  O2  1  0.0  0.5  0.0  1.0
