data_LaAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.07
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlB2
_chemical_formula_sum   'La1 Al1 B2'
_cell_volume   59.66
_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  0.45  0.54  0.67  1.0
  Al  Al0  1  0.0  0.0  0.07  1.0
  B  B1  1  0.45  0.54  0.35  1.0
  B  B2  1  0.0  0.0  0.68  1.0

data_LaAlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.07
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlB2
_chemical_formula_sum   'La1 Al1 B2'
_cell_volume   59.66
_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  0.45  0.54  0.67  1.0
  Al  Al1  1  0.0  0.0  0.07  1.0
  B  B2  1  0.0  0.0  0.68  1.0
  B  B3  1  0.45  0.54  0.35  1.0

La Al B B
LaAlB2 crystallizes in the triclinic P1 space group. La(1) is bonded to one B(1) and four equivalent B(2) atoms to form a mixture of edge and corner-sharing LaB5 square pyramids. The La(1)-B(1) bond length is 2.15 Å. There are a spread of La(1)-B(2) bond distances ranging from 1.93-2.30 Å. Al(1) is bonded in a 2-coordinate geometry to one B(1) and one B(2) atom. The Al(1)-B(1) bond length is 2.67 Å. The Al(1)-B(2) bond length is 2.63 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one La(1) and one Al(1) atom. In the second B site, B(2) is bonded to four equivalent La(1) and one Al(1) atom to form a mixture of distorted edge and corner-sharing BLa4Al square pyramids.