data_ReWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReWBr2
_chemical_formula_sum   'Re1 W1 Br2'
_cell_volume   67.16
_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  0.22  1.0
  W  W3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.62  0.62  0.59  1.0
  Br  Br1  1  0.62  0.62  0.85  1.0

data_ReWBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReWBr2
_chemical_formula_sum   'Re2 W2 Br4'
_cell_volume   134.32
_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  0.22  1.0
  W  W1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.12  0.5  0.59  1.0
  Br  Br3  2  0.12  0.5  0.85  1.0

Re W Br Br
Re W Br Br 0 1 o o o 2 3 o o o 
WReBr2 crystallizes in the monoclinic Cm space group. W(1) is bonded in a 2-coordinate geometry to one Re(1) and four equivalent Br(2) atoms. The W(1)-Re(1) bond length is 1.40 Å. There are a spread of W(1)-Br(2) bond distances ranging from 2.02-2.98 Å. Re(1) is bonded in a distorted single-bond geometry to one W(1) and three equivalent Br(1) atoms. There is one shorter (2.97 Å) and two longer (3.35 Å) Re(1)-Br(1) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to three equivalent Re(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 1.65 Å. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to four equivalent W(1) and one Br(1) atom.