data_V2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.56
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   93.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2RuBr
_chemical_formula_sum   'V2 Ru1 Br1'
_cell_volume   69.93
_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  V2  1  0.1  0.78  0.33  1.0
  V  V3  1  0.63  0.78  0.08  1.0
  Ru  Ru1  1  0.36  0.0  0.21  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_V2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.56
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   93.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2RuBr
_chemical_formula_sum   'V2 Ru1 Br1'
_cell_volume   69.93
_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  0.1  0.78  0.33  1.0
  V  V1  1  0.63  0.78  0.08  1.0
  Ru  Ru2  1  0.36  0.0  0.21  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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