data_LaBeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeB2
_chemical_formula_sum   'La1 Be1 B2'
_cell_volume   90.26
_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
  Be  Be2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.94  0.94  0.76  1.0
  B  B1  1  0.94  0.94  0.22  1.0

data_LaBeB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaBeB2
_chemical_formula_sum   'La2 Be2 B4'
_cell_volume   180.53
_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
  Be  Be1  2  0.0  0.0  0.0  1.0
  B  B2  2  0.44  0.5  0.22  1.0
  B  B3  2  0.44  0.5  0.76  1.0

La Be B B
La Be B B 0 1 o o + 0 2 - - o 0 3 - - + 1 2 - - - 1 3 - - o 
BeLaB2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BeLaB2 clusters. Be(1) is bonded in a distorted linear geometry to one La(1) and one B(2) atom. The Be(1)-La(1) bond length is 0.07 Å. The Be(1)-B(2) bond length is 1.34 Å. La(1) is bonded in a linear geometry to one Be(1) and one B(1) atom. The La(1)-B(1) bond length is 1.42 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 Be(1) atom.