data_Li6Al7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84
_cell_length_b   9.84
_cell_length_c   9.84
_cell_angle_alpha   31.74
_cell_angle_beta   31.74
_cell_angle_gamma   31.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Al7
_chemical_formula_sum   'Li6 Al7'
_cell_volume   233.99
_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  Li7  1  0.0  0.0  0.41  1.0
  Li  Li8  1  0.0  0.0  0.6  1.0
  Li  Li9  1  0.0  0.0  0.26  1.0
  Li  Li10  1  0.0  0.0  0.75  1.0
  Li  Li11  1  0.0  0.0  0.37  1.0
  Li  Li12  1  0.0  0.0  0.63  1.0
  Al  Al0  1  0.0  0.46  0.11  1.0
  Al  Al1  1  0.33  0.77  0.11  1.0
  Al  Al2  1  0.67  0.77  0.11  1.0
  Al  Al3  1  0.0  0.54  0.9  1.0
  Al  Al4  1  0.33  0.23  0.9  1.0
  Al  Al5  1  0.67  0.23  0.9  1.0
  Al  Al6  1  0.0  0.0  0.0  1.0

data_Li6Al7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   9.84
_cell_angle_alpha   74.13
_cell_angle_beta   74.13
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li6Al7
_chemical_formula_sum   'Li6 Al7'
_cell_volume   233.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.26  0.74  1.0
  Li  Li1  2  0.0  0.37  0.63  1.0
  Li  Li2  2  0.0  0.41  0.59  1.0
  Al  Al3  2  0.23  0.89  0.21  1.0
  Al  Al4  2  0.23  0.89  0.55  1.0
  Al  Al5  2  0.46  0.11  0.43  1.0
  Al  Al6  1  0.0  0.0  0.0  1.0

Li Li Li Li Li Li Al Al Al Al Al Al Al
Li Li Li Li Li Li Al Al Al Al Al Al Al 0 4 o o o 1 5 o o o 2 4 o o o 2 7 o - o 2 12 o o o 3 5 o o o 3 11 - o o 3 12 o o + 6 8 - o o 6 9 o o - 6 10 o o - 7 12 o + o 8 9 + o - 9 10 o o o 11 12 + o + 