data_LiAl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   153.2
_cell_angle_beta   136.96
_cell_angle_gamma   51.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2B
_chemical_formula_sum   'Li1 Al2 B1'
_cell_volume   55.55
_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  0.0  0.08  0.8  1.0
  Al  Al1  1  0.31  0.0  0.3  1.0
  B  B2  1  0.0  0.0  0.1  1.0

data_LiAl2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.15
_cell_length_c   5.66
_cell_angle_alpha   111.52
_cell_angle_beta   103.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2B
_chemical_formula_sum   'Li1 Al2 B1'
_cell_volume   55.55
_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  0.01  0.7  0.01  1.0
  Al  Al2  1  0.2  0.27  0.27  1.0
  B  B3  1  0.9  0.9  0.9  1.0

Li Al Al B