data_Ba2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ReB
_chemical_formula_sum   'Ba2 Re1 B1'
_cell_volume   104.39
_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  Ba1  1  0.77  0.77  0.93  1.0
  Ba  Ba2  1  0.77  0.77  0.36  1.0
  Re  Re3  1  0.0  0.0  0.15  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ba2ReB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ReB
_chemical_formula_sum   'Ba4 Re2 B2'
_cell_volume   208.78
_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  0.27  0.5  0.36  1.0
  Ba  Ba1  2  0.27  0.5  0.93  1.0
  Re  Re2  2  0.0  0.0  0.15  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Ba Ba Re B
Ba Ba Re B 0 3 + + + 1 2 + + o 2 3 o o o 
Ba2ReB crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2ReB clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one B(1) atom. The Ba(1)-B(1) bond length is 1.28 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Re(1) atom. The Ba(2)-Re(1) bond length is 2.13 Å. Re(1) is bonded in a bent 150 degrees geometry to one Ba(2) and one B(1) atom. The Re(1)-B(1) bond length is 1.20 Å. B(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Re(1) atom.