data_LiAl2H6ClO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   13.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2H6ClO6
_chemical_formula_sum   'Li2 Al4 H12 Cl2 O12'
_cell_volume   310.24
_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  Li18  1  0.0  0.0  0.0  1.0
  Li  Li19  1  0.0  0.0  0.94  1.0
  Al  Al0  1  0.54  0.47  0.0  1.0
  Al  Al1  1  0.0  0.93  0.0  1.0
  Al  Al2  1  0.54  0.47  0.94  1.0
  Al  Al3  1  0.0  0.93  0.94  1.0
  H  H6  1  0.52  0.0  0.92  1.0
  H  H7  1  0.78  0.35  0.92  1.0
  H  H8  1  0.24  0.05  0.92  1.0
  H  H9  1  0.52  0.0  0.02  1.0
  H  H10  1  0.78  0.35  0.02  1.0
  H  H11  1  0.24  0.05  0.02  1.0
  H  H12  1  0.56  0.0  0.85  1.0
  H  H13  1  0.22  0.35  0.85  1.0
  H  H14  1  0.76  0.05  0.85  1.0
  H  H15  1  0.56  0.0  0.96  1.0
  H  H16  1  0.22  0.35  0.96  1.0
  H  H17  1  0.76  0.05  0.96  1.0
  Cl  Cl4  1  0.0  0.0  0.47  1.0
  Cl  Cl5  1  0.0  0.0  0.41  1.0
  O  O20  1  0.22  0.0  0.98  1.0
  O  O21  1  0.93  0.61  0.98  1.0
  O  O22  1  0.39  0.79  0.98  1.0
  O  O23  1  0.22  0.0  0.96  1.0
  O  O24  1  0.93  0.61  0.96  1.0
  O  O25  1  0.39  0.79  0.96  1.0
  O  O26  1  0.86  0.0  0.92  1.0
  O  O27  1  0.07  0.61  0.92  1.0
  O  O28  1  0.61  0.79  0.92  1.0
  O  O29  1  0.86  0.0  0.9  1.0
  O  O30  1  0.07  0.61  0.9  1.0
  O  O31  1  0.61  0.79  0.9  1.0

data_LiAl2H6ClO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   13.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2H6ClO6
_chemical_formula_sum   'Li2 Al4 H12 Cl2 O12'
_cell_volume   310.24
_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  0.0  0.0  0.94  1.0
  Al  Al2  1  0.0  0.93  0.0  1.0
  Al  Al3  1  0.0  0.93  0.94  1.0
  Al  Al4  1  0.54  0.47  0.0  1.0
  Al  Al5  1  0.54  0.47  0.94  1.0
  H  H6  1  0.22  0.35  0.85  1.0
  H  H7  1  0.22  0.35  0.96  1.0
  H  H8  1  0.24  0.05  0.02  1.0
  H  H9  1  0.24  0.05  0.92  1.0
  H  H10  1  0.52  0.0  0.02  1.0
  H  H11  1  0.52  0.0  0.92  1.0
  H  H12  1  0.56  0.0  0.85  1.0
  H  H13  1  0.56  0.0  0.96  1.0
  H  H14  1  0.76  0.05  0.85  1.0
  H  H15  1  0.76  0.05  0.96  1.0
  H  H16  1  0.78  0.35  0.02  1.0
  H  H17  1  0.78  0.35  0.92  1.0
  Cl  Cl18  1  0.0  0.0  0.41  1.0
  Cl  Cl19  1  0.0  0.0  0.47  1.0
  O  O20  1  0.07  0.61  0.9  1.0
  O  O21  1  0.07  0.61  0.92  1.0
  O  O22  1  0.22  0.0  0.96  1.0
  O  O23  1  0.22  0.0  0.98  1.0
  O  O24  1  0.39  0.79  0.96  1.0
  O  O25  1  0.39  0.79  0.98  1.0
  O  O26  1  0.61  0.79  0.9  1.0
  O  O27  1  0.61  0.79  0.92  1.0
  O  O28  1  0.86  0.0  0.9  1.0
  O  O29  1  0.86  0.0  0.92  1.0
  O  O30  1  0.93  0.61  0.96  1.0
  O  O31  1  0.93  0.61  0.98  1.0

Li Li Al Al Al Al H H H H H H H H H H H H Cl Cl O O O O O O O O O O O O
Li Li Al Al Al Al H H H H H H H H H H H H Cl Cl O O O O O O O O O O O O 0 3 o - o 0 16 o o - 1 5 o - o 1 13 o o o 1 16 o o o 2 4 o o - 2 10 o o o 2 16 o o - 3 16 o + - 4 7 o o o 4 13 o o o 4 16 o o o 5 16 o + o 6 15 o o o 6 7 o o o 6 12 o o o 7 17 o o o 7 30 + o o 7 27 + o o 7 10 o o + 7 24 o o o 7 21 o o o 8 23 o o o 8 13 o o o 8 16 o o o 9 15 o o - 9 10 o o o 10 24 o o - 10 21 o o - 11 20 o o - 11 16 o o - 12 14 o o o 13 29 - o o 13 26 - o o 13 14 - o o 13 30 o o o 13 27 o o o 13 16 o o o 14 29 o o o 15 17 o o o 16 26 - o o 16 27 o o o 16 25 o o o 16 23 o o o 16 20 o o o 17 26 o o o 18 19 o o o 20 23 o o o 21 24 o o o 22 25 o o o 26 29 o o o 27 30 o o o 28 31 o o o 