data_VRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VRu2Br
_chemical_formula_sum   'V1 Ru2 Br1'
_cell_volume   60.61
_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  0.6  1.0
  Ru  Ru1  1  0.0  0.0  0.14  1.0
  Ru  Ru2  1  0.45  0.45  0.82  1.0
  Br  Br0  1  0.45  0.45  0.21  1.0

data_VRu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VRu2Br
_chemical_formula_sum   'V2 Ru4 Br2'
_cell_volume   121.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.6  1.0
  Ru  Ru1  2  0.0  0.0  0.14  1.0
  Ru  Ru2  2  0.45  0.0  0.82  1.0
  Br  Br3  2  0.45  0.0  0.21  1.0

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