data_ReRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRuBr2
_chemical_formula_sum   'Re1 Ru1 Br2'
_cell_volume   65.8
_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  Re2  1  0.0  0.0  0.21  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.6  0.6  0.62  1.0
  Br  Br1  1  0.6  0.6  0.79  1.0

data_ReRuBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReRuBr2
_chemical_formula_sum   'Re2 Ru2 Br4'
_cell_volume   131.6
_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  2  0.0  0.0  0.21  1.0
  Ru  Ru1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.1  0.5  0.62  1.0
  Br  Br3  2  0.1  0.5  0.79  1.0

Re Ru Br Br
Re Ru Br Br 0 1 o o o 2 3 o o o 
ReRuBr2 crystallizes in the monoclinic Cm space group. Re(1) is bonded in a single-bond geometry to one Ru(1) and one Br(1) atom. The Re(1)-Ru(1) bond length is 1.31 Å. The Re(1)-Br(1) bond length is 3.19 Å. Ru(1) is bonded in a 2-coordinate geometry to one Re(1) and four equivalent Br(2) atoms. There are a spread of Ru(1)-Br(2) bond distances ranging from 2.23-3.03 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Re(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 1.15 Å. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to four equivalent Ru(1) and one Br(1) atom.