data_CrBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   151.62
_cell_angle_beta   150.4
_cell_angle_gamma   41.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBBr2
_chemical_formula_sum   'Cr1 B1 Br2'
_cell_volume   109.29
_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
  Cr  Cr3  1  0.9  0.0  0.11  1.0
  B  B0  1  0.0  0.0  0.24  1.0
  Br  Br1  1  0.0  0.98  0.1  1.0
  Br  Br2  1  0.0  0.0  0.56  1.0

data_CrBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.96
_cell_length_c   7.76
_cell_angle_alpha   104.8
_cell_angle_beta   104.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBBr2
_chemical_formula_sum   'Cr1 B1 Br2'
_cell_volume   109.29
_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
  Cr  Cr0  1  0.79  0.89  0.79  1.0
  B  B1  1  0.76  0.76  0.76  1.0
  Br  Br2  1  0.44  0.44  0.44  1.0
  Br  Br3  1  0.9  0.88  0.88  1.0

Cr B Br Br
Cr B Br Br 0 1 + o o 0 2 + - o 0 3 + o o 1 3 o o o 
CrBBr2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CrBBr2 cluster. Cr(1) is bonded in a water-like geometry to one B(1) and one Br(1) atom. The Cr(1)-B(1) bond length is 0.52 Å. The Cr(1)-Br(1) bond length is 0.71 Å. B(1) is bonded in a distorted single-bond geometry to one Cr(1) and one Br(2) atom. The B(1)-Br(2) bond length is 2.45 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Cr(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one B(1) atom.