data_Ba2LaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59
_cell_length_b   7.59
_cell_length_c   7.09
_cell_angle_alpha   117.08
_cell_angle_beta   117.08
_cell_angle_gamma   31.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaBr
_chemical_formula_sum   'Ba2 La1 Br1'
_cell_volume   186.76
_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  Ba0  1  0.64  0.0  0.31  1.0
  Ba  Ba1  1  0.62  0.0  0.94  1.0
  La  La3  1  0.63  0.0  0.13  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Ba2LaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   7.09
_cell_length_c   7.59
_cell_angle_alpha   117.08
_cell_angle_beta   105.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaBr
_chemical_formula_sum   'Ba2 La1 Br1'
_cell_volume   186.76
_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  Ba0  1  0.0  0.31  0.64  1.0
  Ba  Ba1  1  0.0  0.94  0.62  1.0
  La  La2  1  0.0  0.13  0.63  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Ba La Br
Ba2LaBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba2LaBr cluster. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one La(1) atom. The Ba(1)-La(1) bond length is 1.27 Å. In the second Ba site, Ba(2) is bonded in a water-like geometry to one La(1) and one Br(1) atom. The Ba(2)-La(1) bond length is 1.27 Å. The Ba(2)-Br(1) bond length is 2.70 Å. La(1) is bonded in a linear geometry to one Ba(1) and one Ba(2) atom. Br(1) is bonded in a single-bond geometry to one Ba(2) atom.