data_ZnH12C9N4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26
_cell_length_b   9.21
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   118.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnH12C9N4O3
_chemical_formula_sum   'Zn2 H24 C18 N8 O6'
_cell_volume   720.87
_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  0.12  0.99  0.11  1.0
  Zn  Zn1  1  0.56  0.59  0.34  1.0
  H  H2  1  0.8  0.87  0.93  1.0
  H  H3  1  0.87  0.27  0.53  1.0
  H  H4  1  0.55  0.19  0.36  1.0
  H  H5  1  0.13  0.59  0.1  1.0
  H  H6  1  0.28  0.95  0.53  1.0
  H  H7  1  0.39  0.35  0.93  1.0
  H  H8  1  0.65  0.69  0.48  1.0
  H  H9  1  0.02  0.29  0.98  1.0
  H  H10  1  0.72  0.93  0.42  1.0
  H  H11  1  0.96  0.53  0.03  1.0
  H  H12  1  0.05  0.5  0.94  1.0
  H  H13  1  0.63  0.11  0.52  1.0
  H  H14  1  0.44  0.02  0.86  1.0
  H  H15  1  0.24  0.63  0.59  1.0
  H  H16  1  0.31  0.62  0.43  1.0
  H  H17  1  0.37  0.01  0.02  1.0
  H  H18  1  0.59  0.94  0.05  1.0
  H  H19  1  0.08  0.55  0.4  1.0
  H  H20  1  0.37  0.4  0.45  1.0
  H  H21  1  0.3  0.01  0.0  1.0
  H  H22  1  0.38  0.31  0.23  1.0
  H  H23  1  0.3  0.91  0.22  1.0
  H  H24  1  0.49  0.73  0.37  1.0
  H  H25  1  0.19  0.13  0.08  1.0
  C  C26  1  0.13  0.36  0.43  1.0
  C  C27  1  0.55  0.75  0.02  1.0
  C  C28  1  0.08  0.97  0.98  1.0
  C  C29  1  0.59  0.37  0.47  1.0
  C  C30  1  0.4  0.85  0.89  1.0
  C  C31  1  0.27  0.24  0.56  1.0
  C  C32  1  0.67  0.88  0.35  1.0
  C  C33  1  0.01  0.28  0.1  1.0
  C  C34  1  0.72  0.07  0.69  1.0
  C  C35  1  0.95  0.67  0.76  1.0
  C  C36  1  0.36  0.67  0.5  1.0
  C  C37  1  0.32  0.06  0.96  1.0
  C  C38  1  0.54  0.76  0.97  1.0
  C  C39  1  0.13  0.15  0.49  1.0
  C  C40  1  0.17  0.16  0.22  1.0
  C  C41  1  0.51  0.77  0.24  1.0
  C  C42  1  0.49  0.55  0.66  1.0
  C  C43  1  0.19  0.15  0.79  1.0
  N  N44  1  0.09  0.8  0.51  1.0
  N  N45  1  0.58  0.4  0.94  1.0
  N  N46  1  0.17  0.57  0.7  1.0
  N  N47  1  0.51  0.17  0.75  1.0
  N  N48  1  0.69  0.15  0.21  1.0
  N  N49  1  0.99  0.55  0.24  1.0
  N  N50  1  0.49  0.84  0.34  1.0
  N  N51  1  0.18  0.23  0.11  1.0
  O  O52  1  0.33  0.47  0.01  1.0
  O  O53  1  0.35  0.08  0.44  1.0
  O  O54  1  0.13  0.72  0.86  1.0
  O  O55  1  0.55  0.12  0.59  1.0
  O  O56  1  0.88  0.56  0.08  1.0
  O  O57  1  0.79  0.96  0.37  1.0

data_ZnH12C9N4O3
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.21
_cell_length_b   9.26
_cell_length_c   9.62
_cell_angle_alpha   118.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnH12C9N4O3
_chemical_formula_sum   'Zn2 H24 C18 N8 O6'
_cell_volume   720.87
_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  0.01  0.88  0.89  1.0
  Zn  Zn1  1  0.41  0.44  0.66  1.0
  H  H2  1  0.05  0.72  0.47  1.0
  H  H3  1  0.06  0.41  0.95  1.0
  H  H4  1  0.07  0.28  0.58  1.0
  H  H5  1  0.09  0.7  0.78  1.0
  H  H6  1  0.13  0.2  0.07  1.0
  H  H7  1  0.27  0.51  0.63  1.0
  H  H8  1  0.31  0.35  0.52  1.0
  H  H9  1  0.37  0.76  0.41  1.0
  H  H10  1  0.38  0.69  0.57  1.0
  H  H11  1  0.41  0.87  0.9  1.0
  H  H12  1  0.45  0.92  0.6  1.0
  H  H13  1  0.47  0.04  0.97  1.0
  H  H14  1  0.5  0.95  0.06  1.0
  H  H15  1  0.6  0.63  0.55  1.0
  H  H16  1  0.65  0.61  0.07  1.0
  H  H17  1  0.69  0.62  0.77  1.0
  H  H18  1  0.71  0.98  0.02  1.0
  H  H19  1  0.73  0.13  0.47  1.0
  H  H20  1  0.81  0.45  0.64  1.0
  H  H21  1  0.87  0.81  0.92  1.0
  H  H22  1  0.89  0.37  0.48  1.0
  H  H23  1  0.98  0.56  0.14  1.0
  H  H24  1  0.99  0.63  0.98  1.0
  H  H25  1  0.99  0.7  1.0  1.0
  C  C26  1  0.03  0.92  0.02  1.0
  C  C27  1  0.12  0.33  0.65  1.0
  C  C28  1  0.15  0.6  0.11  1.0
  C  C29  1  0.23  0.49  0.76  1.0
  C  C30  1  0.24  0.46  0.03  1.0
  C  C31  1  0.25  0.45  0.98  1.0
  C  C32  1  0.33  0.05  0.24  1.0
  C  C33  1  0.33  0.64  0.5  1.0
  C  C34  1  0.45  0.51  0.34  1.0
  C  C35  1  0.63  0.41  0.53  1.0
  C  C36  1  0.64  0.87  0.57  1.0
  C  C37  1  0.72  0.99  0.9  1.0
  C  C38  1  0.76  0.73  0.44  1.0
  C  C39  1  0.84  0.83  0.78  1.0
  C  C40  1  0.85  0.81  0.21  1.0
  C  C41  1  0.85  0.87  0.51  1.0
  C  C42  1  0.93  0.28  0.31  1.0
  C  C43  1  0.94  0.68  0.04  1.0
  N  N44  1  0.16  0.51  0.66  1.0
  N  N45  1  0.2  0.91  0.49  1.0
  N  N46  1  0.43  0.83  0.3  1.0
  N  N47  1  0.45  0.01  0.76  1.0
  N  N48  1  0.6  0.42  0.06  1.0
  N  N49  1  0.77  0.82  0.89  1.0
  N  N50  1  0.83  0.49  0.25  1.0
  N  N51  1  0.85  0.31  0.79  1.0
  O  O52  1  0.04  0.21  0.63  1.0
  O  O53  1  0.28  0.87  0.14  1.0
  O  O54  1  0.44  0.12  0.92  1.0
  O  O55  1  0.53  0.67  0.99  1.0
  O  O56  1  0.88  0.45  0.41  1.0
  O  O57  1  0.92  0.65  0.56  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 H H C C C C C C C C C C C C C C C C C C N N N N N N N N O O O O O O
Zn Zn H H 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 N N N N N N N N O O O O O O 0 28 o o - 0 2 - o - 0 23 o o o 1 24 o o o 1 8 o o o 2 27 o o + 2 38 o o o 2 34 o + o 2 18 o o + 2 35 o o o 2 56 o o + 2 28 + o o 3 48 o o o 3 4 o o o 3 57 o - o 3 34 o o o 3 13 o o o 3 29 o o o 3 39 + o o 3 43 + o o 3 26 + o o 4 22 o o o 4 13 o o o 4 29 o o o 4 48 o o o 5 12 o o - 5 11 - o o 6 53 o + o 6 44 o o o 7 52 o o + 7 45 o o o 8 24 o o o 9 33 o o + 9 51 o o + 10 32 o o o 10 48 o + o 10 57 o o o 11 56 o o o 11 12 + o - 13 55 o o o 13 34 o o o 14 17 o o + 14 30 o - o 14 37 o o o 14 18 o - + 14 47 o o o 15 19 o o o 15 46 o o o 15 44 o o o 15 16 o o o 15 36 o o o 15 42 o o o 16 36 o o o 16 20 o o o 16 42 o o o 17 21 o o o 17 18 o - o 17 37 o o - 18 27 o o o 18 38 o o - 18 30 o o - 18 48 o + o 19 49 - o o 19 26 o o o 20 31 o o o 20 26 o o o 20 29 o o o 20 22 o o o 20 42 o o o 21 37 o o - 22 51 o o o 22 29 o o o 23 50 o o o 24 50 o o o 24 41 o o o 25 51 o o o 25 40 o o o 26 39 o o o 26 31 o o o 27 38 o o - 27 30 o o - 30 38 o o o 31 39 o o o 31 47 o o o 34 55 o o o 35 54 + o o 36 42 o o o 37 43 o o o 40 51 o o o 41 50 o o o 47 55 o o o 48 57 o - o 49 56 o o o 53 55 o o o 