data_LaB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaB2Br
_chemical_formula_sum   'La1 B2 Br1'
_cell_volume   99.33
_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
  La  La3  1  0.0  0.0  0.99  1.0
  B  B0  1  0.04  0.04  0.74  1.0
  B  B1  1  0.04  0.04  0.23  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_LaB2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaB2Br
_chemical_formula_sum   'La2 B4 Br2'
_cell_volume   198.66
_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
  La  La0  2  0.0  0.0  0.99  1.0
  B  B1  2  0.04  0.0  0.23  1.0
  B  B2  2  0.04  0.0  0.74  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

La B B Br
LaB2Br crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LaB2Br clusters. La(1) is bonded in a distorted single-bond geometry to one B(1) and one Br(1) atom. The La(1)-B(1) bond length is 1.47 Å. The La(1)-Br(1) bond length is 0.08 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one La(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Br(1) atom. The B(2)-Br(1) bond length is 1.39 Å. Br(1) is bonded in a distorted linear geometry to one La(1) and one B(2) atom.