data_LaBBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBBr
_chemical_formula_sum   'La1 B1 Br1'
_cell_volume   65.38
_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  La2  1  0.25  0.3  0.65  1.0
  B  B0  1  0.0  0.0  0.31  1.0
  Br  Br1  1  0.0  0.6  0.78  1.0

data_LaBBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBBr
_chemical_formula_sum   'La1 B1 Br1'
_cell_volume   65.38
_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  La0  1  0.65  0.25  0.3  1.0
  B  B1  1  0.31  0.0  0.0  1.0
  Br  Br2  1  0.78  0.0  0.6  1.0

La B Br
LaBBr crystallizes in the triclinic P1 space group. La(1) is bonded in a 2-coordinate geometry to one B(1) and three equivalent Br(1) atoms. The La(1)-B(1) bond length is 1.79 Å. There are a spread of La(1)-Br(1) bond distances ranging from 2.18-2.98 Å. B(1) is bonded in a 1-coordinate geometry to one La(1) and two equivalent Br(1) atoms. There is one shorter (2.52 Å) and one longer (2.69 Å) B(1)-Br(1) bond length. Br(1) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent B(1) atoms.