data_ZnH11C13NO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58
_cell_length_b   10.94
_cell_length_c   11.01
_cell_angle_alpha   90.01
_cell_angle_beta   90.01
_cell_angle_gamma   90.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnH11C13NO4
_chemical_formula_sum   'Zn2 H22 C26 N2 O8'
_cell_volume   1154.56
_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
  Zn  Zn0  1  0.36  0.49  0.5  1.0
  Zn  Zn1  1  0.07  0.45  0.51  1.0
  H  H2  1  0.22  0.94  0.9  1.0
  H  H3  1  0.21  0.0  0.11  1.0
  H  H4  1  0.22  0.01  0.11  1.0
  H  H5  1  0.21  0.94  0.89  1.0
  H  H6  1  0.79  0.94  0.47  1.0
  H  H7  1  0.64  0.0  0.54  1.0
  H  H8  1  0.41  0.11  0.55  1.0
  H  H9  1  0.02  0.83  0.45  1.0
  H  H10  1  0.45  0.74  0.65  1.0
  H  H11  1  0.98  0.2  0.35  1.0
  H  H12  1  0.18  0.14  0.53  1.0
  H  H13  1  0.11  0.61  0.23  1.0
  H  H14  1  0.83  0.19  0.18  1.0
  H  H15  1  0.25  0.8  0.47  1.0
  H  H16  1  0.6  0.75  0.82  1.0
  H  H17  1  0.32  0.33  0.78  1.0
  H  H18  1  0.94  0.84  0.77  1.0
  H  H19  1  0.98  0.16  0.1  1.0
  H  H20  1  0.21  0.19  0.87  1.0
  H  H21  1  0.5  0.1  0.24  1.0
  H  H22  1  0.22  0.75  0.14  1.0
  H  H23  1  0.46  0.78  0.91  1.0
  C  C24  1  0.72  0.49  0.63  1.0
  C  C25  1  0.72  0.45  0.38  1.0
  C  C26  1  0.71  0.45  0.88  1.0
  C  C27  1  0.72  0.49  0.13  1.0
  C  C28  1  0.72  0.1  0.45  1.0
  C  C29  1  0.72  0.84  0.56  1.0
  C  C30  1  0.95  0.49  0.42  1.0
  C  C31  1  0.48  0.45  0.59  1.0
  C  C32  1  0.49  0.4  0.59  1.0
  C  C33  1  0.95  0.54  0.42  1.0
  C  C34  1  0.35  0.5  0.37  1.0
  C  C35  1  0.08  0.44  0.63  1.0
  C  C36  1  0.72  0.35  0.54  1.0
  C  C37  1  0.71  0.59  0.46  1.0
  C  C38  1  0.81  0.61  0.28  1.0
  C  C39  1  0.62  0.33  0.72  1.0
  C  C40  1  0.81  0.33  0.73  1.0
  C  C41  1  0.62  0.61  0.28  1.0
  C  C42  1  0.42  0.26  0.69  1.0
  C  C43  1  0.01  0.68  0.32  1.0
  C  C44  1  0.42  0.28  0.29  1.0
  C  C45  1  0.01  0.66  0.72  1.0
  C  C46  1  0.12  0.99  0.45  1.0
  C  C47  1  0.31  0.95  0.56  1.0
  C  C48  1  0.12  0.05  0.47  1.0
  C  C49  1  0.31  0.89  0.53  1.0
  N  N50  1  0.3  0.47  0.5  1.0
  N  N51  1  0.14  0.47  0.51  1.0
  O  O52  1  0.58  0.48  0.45  1.0
  O  O53  1  0.86  0.46  0.56  1.0
  O  O54  1  0.59  0.51  0.55  1.0
  O  O55  1  0.84  0.43  0.46  1.0
  O  O56  1  0.57  0.54  0.44  1.0
  O  O57  1  0.86  0.4  0.57  1.0
  O  O58  1  0.59  0.43  0.53  1.0
  O  O59  1  0.84  0.51  0.47  1.0

data_ZnH11C13NO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.58
_cell_length_b   10.94
_cell_length_c   11.01
_cell_angle_alpha   90.01
_cell_angle_beta   90.01
_cell_angle_gamma   90.78
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZnH11C13NO4
_chemical_formula_sum   'Zn2 H22 C26 N2 O8'
_cell_volume   1154.56
_cell_formula_units_Z   2
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
  Zn  Zn0  2  0.14  0.02  0.5  1.0
  H  H1  2  0.0  0.28  0.14  1.0
  H  H2  2  0.01  0.53  0.11  1.0
  H  H3  2  0.01  0.47  0.9  1.0
  H  H4  2  0.04  0.33  0.47  1.0
  H  H5  2  0.1  0.86  0.78  1.0
  H  H6  2  0.19  0.64  0.55  1.0
  H  H7  2  0.23  0.27  0.65  1.0
  H  H8  2  0.24  0.31  0.91  1.0
  H  H9  2  0.28  0.63  0.24  1.0
  H  H10  2  0.38  0.28  0.82  1.0
  H  H11  2  0.43  0.53  0.53  1.0
  C  C12  2  0.09  0.48  0.55  1.0
  C  C13  2  0.1  0.42  0.53  1.0
  C  C14  2  0.13  0.03  0.37  1.0
  C  C15  2  0.2  0.81  0.29  1.0
  C  C16  2  0.2  0.79  0.69  1.0
  C  C17  2  0.26  0.98  0.58  1.0
  C  C18  2  0.27  0.93  0.58  1.0
  C  C19  2  0.4  0.86  0.72  1.0
  C  C20  2  0.4  0.14  0.28  1.0
  C  C21  2  0.5  0.98  0.87  1.0
  C  C22  2  0.5  0.12  0.46  1.0
  C  C23  2  0.5  0.63  0.45  1.0
  C  C24  2  0.5  0.02  0.63  1.0
  N  N25  2  0.08  0.0  0.5  1.0
  O  O26  2  0.35  0.07  0.44  1.0
  O  O27  2  0.36  0.01  0.45  1.0
  O  O28  2  0.37  0.04  0.54  1.0
  O  O29  2  0.37  0.96  0.53  1.0

Zn Zn H H H H H H H H H H H H 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 C C C C C C C C C C N N O O O O O O O O