data_BaWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.8
_cell_length_b   7.8
_cell_length_c   7.8
_cell_angle_alpha   35.96
_cell_angle_beta   35.96
_cell_angle_gamma   35.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaWBr2
_chemical_formula_sum   'Ba1 W1 Br2'
_cell_volume   146.57
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.94  1.0
  Br  Br1  1  0.0  0.0  0.23  1.0
  Br  Br2  1  0.0  0.0  0.65  1.0

data_BaWBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.34
_cell_length_b   4.82
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   110.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaWBr2
_chemical_formula_sum   'Ba2 W2 Br4'
_cell_volume   293.14
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  W  W1  2  0.0  0.0  0.06  1.0
  Br  Br2  2  0.0  0.0  0.35  1.0
  Br  Br3  2  0.0  0.0  0.77  1.0

Ba W Br Br
Ba W Br Br 0 1 o o - 0 2 o o o 1 3 o o o 
BaWBr2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaWBr2 clusters. Ba(1) is bonded in a linear geometry to one W(1) and one Br(1) atom. The Ba(1)-W(1) bond length is 0.49 Å. The Ba(1)-Br(1) bond length is 1.79 Å. W(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Br(2) atom. The W(1)-Br(2) bond length is 2.28 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Ba(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one W(1) atom.