data_AlH5C8SNO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   11.01
_cell_length_c   12.76
_cell_angle_alpha   67.1
_cell_angle_beta   74.77
_cell_angle_gamma   74.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH5C8SNO5
_chemical_formula_sum   'Al2 H10 C16 S2 N2 O10'
_cell_volume   821.16
_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
  Al  Al0  1  0.54  0.4  0.79  1.0
  Al  Al1  1  0.19  0.39  0.79  1.0
  H  H2  1  0.86  0.28  0.26  1.0
  H  H3  1  0.22  0.72  0.41  1.0
  H  H4  1  0.93  0.49  0.5  1.0
  H  H5  1  0.15  0.32  0.0  1.0
  H  H6  1  0.99  0.75  0.93  1.0
  H  H7  1  0.09  0.02  0.67  1.0
  H  H8  1  0.61  0.51  0.33  1.0
  H  H9  1  0.17  0.02  0.96  1.0
  H  H10  1  0.41  0.25  0.28  1.0
  H  H11  1  0.82  0.67  0.87  1.0
  C  C12  1  0.19  0.71  0.48  1.0
  C  C13  1  0.22  0.82  0.57  1.0
  C  C14  1  0.89  0.07  0.12  1.0
  C  C15  1  0.86  0.98  0.97  1.0
  C  C16  1  0.19  0.3  0.64  1.0
  C  C17  1  0.9  0.51  0.85  1.0
  C  C18  1  0.31  0.07  0.06  1.0
  C  C19  1  0.79  0.74  0.39  1.0
  C  C20  1  0.11  0.86  0.17  1.0
  C  C21  1  0.99  0.94  0.32  1.0
  C  C22  1  0.97  0.91  0.27  1.0
  C  C23  1  0.11  0.86  0.33  1.0
  C  C24  1  0.87  0.61  0.48  1.0
  C  C25  1  0.21  0.16  0.12  1.0
  C  C26  1  0.51  0.33  0.09  1.0
  C  C27  1  0.57  0.44  0.52  1.0
  S  S28  1  0.05  0.97  0.25  1.0
  S  S29  1  0.03  0.8  0.36  1.0
  N  N30  1  0.56  0.52  0.32  1.0
  N  N31  1  0.6  0.3  0.97  1.0
  O  O32  1  0.05  0.88  0.02  1.0
  O  O33  1  0.36  0.23  0.62  1.0
  O  O34  1  0.75  0.8  0.59  1.0
  O  O35  1  0.97  0.6  0.11  1.0
  O  O36  1  0.03  0.91  0.58  1.0
  O  O37  1  0.72  0.56  0.95  1.0
  O  O38  1  0.33  0.99  1.0  1.0
  O  O39  1  0.1  0.2  0.47  1.0
  O  O40  1  0.86  0.87  0.14  1.0
  O  O41  1  0.22  0.93  0.47  1.0

data_AlH5C8SNO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.7
_cell_length_b   11.01
_cell_length_c   12.76
_cell_angle_alpha   67.1
_cell_angle_beta   74.77
_cell_angle_gamma   74.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH5C8SNO5
_chemical_formula_sum   'Al2 H10 C16 S2 N2 O10'
_cell_volume   821.16
_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
  Al  Al0  1  0.19  0.39  0.79  1.0
  Al  Al1  1  0.54  0.4  0.79  1.0
  H  H2  1  0.09  0.02  0.67  1.0
  H  H3  1  0.15  0.32  0.0  1.0
  H  H4  1  0.17  0.02  0.96  1.0
  H  H5  1  0.22  0.72  0.41  1.0
  H  H6  1  0.41  0.25  0.28  1.0
  H  H7  1  0.61  0.51  0.33  1.0
  H  H8  1  0.82  0.67  0.87  1.0
  H  H9  1  0.86  0.28  0.26  1.0
  H  H10  1  0.93  0.49  0.5  1.0
  H  H11  1  0.99  0.75  0.93  1.0
  C  C12  1  0.11  0.86  0.17  1.0
  C  C13  1  0.11  0.86  0.33  1.0
  C  C14  1  0.19  0.3  0.64  1.0
  C  C15  1  0.19  0.71  0.48  1.0
  C  C16  1  0.21  0.16  0.12  1.0
  C  C17  1  0.22  0.82  0.57  1.0
  C  C18  1  0.31  0.07  0.06  1.0
  C  C19  1  0.51  0.33  0.09  1.0
  C  C20  1  0.57  0.44  0.52  1.0
  C  C21  1  0.79  0.74  0.39  1.0
  C  C22  1  0.86  0.98  0.97  1.0
  C  C23  1  0.87  0.61  0.48  1.0
  C  C24  1  0.89  0.07  0.12  1.0
  C  C25  1  0.9  0.51  0.85  1.0
  C  C26  1  0.97  0.91  0.27  1.0
  C  C27  1  0.99  0.94  0.32  1.0
  S  S28  1  0.03  0.8  0.36  1.0
  S  S29  1  0.05  0.97  0.25  1.0
  N  N30  1  0.56  0.52  0.32  1.0
  N  N31  1  0.6  0.3  0.97  1.0
  O  O32  1  0.03  0.91  0.58  1.0
  O  O33  1  0.05  0.88  0.02  1.0
  O  O34  1  0.1  0.2  0.47  1.0
  O  O35  1  0.22  0.93  0.47  1.0
  O  O36  1  0.33  0.99  1.0  1.0
  O  O37  1  0.36  0.23  0.62  1.0
  O  O38  1  0.72  0.56  0.95  1.0
  O  O39  1  0.75  0.8  0.59  1.0
  O  O40  1  0.86  0.87  0.14  1.0
  O  O41  1  0.97  0.6  0.11  1.0

Al Al H H H H H H H H H H C C C C C C C C C C C C C C C C S S N N O O O O O O O O O O