data_LiAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   4.15
_cell_angle_alpha   132.87
_cell_angle_beta   132.87
_cell_angle_gamma   68.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlB2
_chemical_formula_sum   'Li1 Al1 B2'
_cell_volume   37.77
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.66  0.0  0.71  1.0
  B  B1  1  0.0  0.0  0.43  1.0
  B  B2  1  0.0  0.66  0.71  1.0

data_LiAlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   4.15
_cell_angle_alpha   113.56
_cell_angle_beta   113.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlB2
_chemical_formula_sum   'Li1 Al1 B2'
_cell_volume   37.77
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.71  0.05  0.05  1.0
  B  B2  1  0.05  0.71  0.05  1.0
  B  B3  1  0.43  0.43  0.43  1.0

Li Al B B