data_Li4Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Al5
_chemical_formula_sum   'Li8 Al10'
_cell_volume   295.32
_cell_formula_units_Z   2
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  Li10  1  0.0  0.0  0.78  1.0
  Li  Li11  1  0.0  0.0  0.0  1.0
  Li  Li12  1  0.25  0.16  0.17  1.0
  Li  Li13  1  0.34  0.0  0.17  1.0
  Li  Li14  1  0.33  0.62  0.17  1.0
  Li  Li15  1  0.67  0.62  0.39  1.0
  Li  Li16  1  0.49  0.0  0.39  1.0
  Li  Li17  1  0.75  0.16  0.39  1.0
  Al  Al0  1  0.55  0.41  0.17  1.0
  Al  Al1  1  0.74  0.0  0.17  1.0
  Al  Al2  1  0.63  0.37  0.17  1.0
  Al  Al3  1  0.37  0.37  0.39  1.0
  Al  Al4  1  0.1  0.0  0.39  1.0
  Al  Al5  1  0.45  0.41  0.39  1.0
  Al  Al6  1  0.0  0.52  0.78  1.0
  Al  Al7  1  0.92  0.26  0.0  1.0
  Al  Al8  1  0.92  0.26  0.78  1.0
  Al  Al9  1  0.0  0.52  0.0  1.0

data_Li4Al5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.56
_cell_length_b   7.83
_cell_length_c   7.83
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Al5
_chemical_formula_sum   'Li8 Al10'
_cell_volume   295.32
_cell_formula_units_Z   2
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
  Li  Li1  1  0.17  0.25  0.16  1.0
  Li  Li2  1  0.17  0.33  0.62  1.0
  Li  Li3  1  0.17  0.34  0.0  1.0
  Li  Li4  1  0.39  0.49  0.0  1.0
  Li  Li5  1  0.39  0.67  0.62  1.0
  Li  Li6  1  0.39  0.75  0.16  1.0
  Li  Li7  1  0.78  0.0  0.0  1.0
  Al  Al8  1  0.0  0.0  0.52  1.0
  Al  Al9  1  0.0  0.92  0.26  1.0
  Al  Al10  1  0.17  0.55  0.41  1.0
  Al  Al11  1  0.17  0.63  0.37  1.0
  Al  Al12  1  0.17  0.74  0.0  1.0
  Al  Al13  1  0.39  0.1  0.0  1.0
  Al  Al14  1  0.39  0.37  0.37  1.0
  Al  Al15  1  0.39  0.45  0.41  1.0
  Al  Al16  1  0.78  0.0  0.52  1.0
  Al  Al17  1  0.78  0.92  0.26  1.0

Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al
Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al 0 1 o o + 1 2 o o o 2 12 o o o 2 3 o o o 2 11 o o o 3 6 o o o 3 4 o - o 4 17 o o o 4 14 o o - 4 6 o + o 4 13 o o o 4 11 o o o 4 8 o o o 4 9 o + o 4 5 o o o 5 8 o o o 5 13 o o o 6 7 o o o 7 9 o o o 8 10 o o o 9 15 o o o 11 13 o o o 14 17 o o + 15 16 o o - 