data_Re2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2RuBr
_chemical_formula_sum   'Re2 Ru1 Br1'
_cell_volume   63.84
_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
  Re  Re1  1  0.0  0.87  0.29  1.0
  Re  Re2  1  0.87  0.0  0.29  1.0
  Ru  Ru3  1  0.87  0.87  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Re2RuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2RuBr
_chemical_formula_sum   'Re4 Ru2 Br2'
_cell_volume   127.68
_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
  Re  Re0  4  0.43  0.43  0.29  1.0
  Ru  Ru1  2  0.37  0.5  -0.0  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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