data_AlH9C21N(O2F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.5
_cell_length_b   13.5
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH9C21N(O2F)3
_chemical_formula_sum   'Al1 H9 C21 N1 O6 F3'
_cell_volume   648.07
_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
  Al  Al0  1  0.0  0.79  0.06  1.0
  H  H1  1  0.25  0.1  0.25  1.0
  H  H2  1  0.7  0.64  0.25  1.0
  H  H3  1  0.82  0.6  0.88  1.0
  H  H4  1  0.2  0.78  0.88  1.0
  H  H5  1  0.07  0.12  0.25  1.0
  H  H6  1  0.23  0.32  0.25  1.0
  H  H7  1  0.22  0.31  0.88  1.0
  H  H8  1  0.68  0.16  0.25  1.0
  H  H9  1  0.31  0.73  0.25  1.0
  C  C10  1  0.75  0.85  0.01  1.0
  C  C11  1  0.21  0.78  0.01  1.0
  C  C12  1  0.04  0.75  0.01  1.0
  C  C13  1  0.02  0.55  0.71  1.0
  C  C14  1  0.0  0.16  0.73  1.0
  C  C15  1  0.01  0.42  0.07  1.0
  C  C16  1  0.02  0.12  0.4  1.0
  C  C17  1  0.01  0.5  0.41  1.0
  C  C18  1  0.03  0.25  0.04  1.0
  C  C19  1  0.4  0.51  0.4  1.0
  C  C20  1  0.21  0.81  0.41  1.0
  C  C21  1  0.05  0.58  0.04  1.0
  C  C22  1  0.17  0.06  0.71  1.0
  C  C23  1  0.38  0.75  0.73  1.0
  C  C24  1  0.52  0.98  0.07  1.0
  C  C25  1  0.58  0.74  0.4  1.0
  C  C26  1  0.78  0.06  0.41  1.0
  C  C27  1  0.92  0.54  0.04  1.0
  C  C28  1  0.81  0.76  0.71  1.0
  C  C29  1  0.62  0.47  0.73  1.0
  C  C30  1  0.48  0.97  0.07  1.0
  N  N31  1  0.0  0.0  0.09  1.0
  O  O32  1  0.45  0.3  0.02  1.0
  O  O33  1  0.56  0.06  0.02  1.0
  O  O34  1  0.98  0.01  0.02  1.0
  O  O35  1  0.63  0.35  0.96  1.0
  O  O36  1  0.44  0.97  0.96  1.0
  O  O37  1  0.94  0.05  0.96  1.0
  F  F38  1  0.01  0.15  0.75  1.0
  F  F39  1  0.15  0.35  0.75  1.0
  F  F40  1  0.84  0.87  0.75  1.0

data_AlH9C21N(O2F)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   13.5
_cell_length_c   13.5
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH9C21N(O2F)3
_chemical_formula_sum   'Al1 H9 C21 N1 O6 F3'
_cell_volume   648.07
_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
  Al  Al0  1  0.06  0.0  0.79  1.0
  H  H1  1  0.25  0.07  0.12  1.0
  H  H2  1  0.25  0.25  0.1  1.0
  H  H3  1  0.25  0.68  0.16  1.0
  H  H4  1  0.25  0.23  0.32  1.0
  H  H5  1  0.25  0.31  0.73  1.0
  H  H6  1  0.25  0.7  0.64  1.0
  H  H7  1  0.88  0.2  0.78  1.0
  H  H8  1  0.88  0.22  0.31  1.0
  H  H9  1  0.88  0.82  0.6  1.0
  C  C10  1  0.01  0.04  0.75  1.0
  C  C11  1  0.01  0.21  0.78  1.0
  C  C12  1  0.01  0.75  0.85  1.0
  C  C13  1  0.04  0.03  0.25  1.0
  C  C14  1  0.04  0.05  0.58  1.0
  C  C15  1  0.04  0.92  0.54  1.0
  C  C16  1  0.07  0.01  0.42  1.0
  C  C17  1  0.07  0.48  0.97  1.0
  C  C18  1  0.07  0.52  0.98  1.0
  C  C19  1  0.4  0.02  0.12  1.0
  C  C20  1  0.4  0.4  0.51  1.0
  C  C21  1  0.4  0.58  0.74  1.0
  C  C22  1  0.41  0.01  0.5  1.0
  C  C23  1  0.41  0.21  0.81  1.0
  C  C24  1  0.41  0.78  0.06  1.0
  C  C25  1  0.71  0.02  0.55  1.0
  C  C26  1  0.71  0.17  0.06  1.0
  C  C27  1  0.71  0.81  0.76  1.0
  C  C28  1  0.73  0.0  0.16  1.0
  C  C29  1  0.73  0.38  0.75  1.0
  C  C30  1  0.73  0.62  0.47  1.0
  N  N31  1  0.09  0.0  0.0  1.0
  O  O32  1  0.02  0.45  0.3  1.0
  O  O33  1  0.02  0.56  0.06  1.0
  O  O34  1  0.02  0.98  0.01  1.0
  O  O35  1  0.96  0.44  0.97  1.0
  O  O36  1  0.96  0.63  0.35  1.0
  O  O37  1  0.96  0.94  0.05  1.0
  F  F38  1  0.75  0.01  0.15  1.0
  F  F39  1  0.75  0.15  0.35  1.0
  F  F40  1  0.75  0.84  0.87  1.0

Al 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 C C C C C N O O O O O O F F F