data_ZrBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBBr2
_chemical_formula_sum   'Zr1 B1 Br2'
_cell_volume   78.62
_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
  Zr  Zr3  1  0.39  0.39  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.39  0.72  1.0
  Br  Br2  1  0.39  0.0  0.72  1.0

data_ZrBBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrBBr2
_chemical_formula_sum   'Zr2 B2 Br4'
_cell_volume   157.25
_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
  Zr  Zr0  2  0.39  0.0  0.0  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Br  Br2  4  0.2  0.2  0.72  1.0

Zr B Br Br
ZrBBr2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrBBr2 clusters. Zr(1) is bonded in a 2-coordinate geometry to two equivalent Br(1) atoms. Both Zr(1)-Br(1) bond lengths are 2.11 Å. B(1) is bonded in a distorted L-shaped geometry to two equivalent Br(1) atoms. Both B(1)-Br(1) bond lengths are 2.11 Å. Br(1) is bonded in a 2-coordinate geometry to one Zr(1) and one B(1) atom.