data_ZnH6C16Br2NO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.44
_cell_length_b   13.99
_cell_length_c   15.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnH6C16Br2NO4
_chemical_formula_sum   'Zn2 H12 C32 Br4 N2 O8'
_cell_volume   3101.22
_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  0.0  0.58  0.0  1.0
  Zn  Zn1  1  0.0  0.42  0.0  1.0
  H  H2  1  0.57  0.04  0.16  1.0
  H  H3  1  0.76  0.96  0.03  1.0
  H  H4  1  0.81  0.04  0.19  1.0
  H  H5  1  0.62  0.96  0.32  1.0
  H  H6  1  0.65  0.54  0.21  1.0
  H  H7  1  0.72  0.46  0.94  1.0
  H  H8  1  0.73  0.54  0.13  1.0
  H  H9  1  0.66  0.46  0.41  1.0
  H  H10  1  0.97  0.21  0.6  1.0
  H  H11  1  0.98  0.79  0.76  1.0
  H  H12  1  0.41  0.21  0.74  1.0
  H  H13  1  0.39  0.79  0.58  1.0
  C  C14  1  0.37  0.96  0.75  1.0
  C  C15  1  0.01  0.96  0.59  1.0
  C  C16  1  0.78  0.05  0.34  1.0
  C  C17  1  0.59  0.05  0.01  1.0
  C  C18  1  0.38  0.53  0.67  1.0
  C  C19  1  0.43  0.46  0.12  1.0
  C  C20  1  1.0  0.53  0.67  1.0
  C  C21  1  0.94  0.46  0.22  1.0
  C  C22  1  0.41  0.14  0.7  1.0
  C  C23  1  0.41  0.85  0.09  1.0
  C  C24  1  0.97  0.14  0.64  1.0
  C  C25  1  0.96  0.85  0.26  1.0
  C  C26  1  0.34  0.03  0.34  1.0
  C  C27  1  0.04  0.03  0.0  1.0
  C  C28  1  0.11  0.02  0.34  1.0
  C  C29  1  0.26  0.02  0.0  1.0
  C  C30  1  0.77  0.01  0.34  1.0
  C  C31  1  0.6  0.01  0.0  1.0
  C  C32  1  0.0  0.26  0.0  1.0
  C  C33  1  0.0  0.74  0.0  1.0
  C  C34  1  0.09  0.57  0.13  1.0
  C  C35  1  0.11  0.43  0.23  1.0
  C  C36  1  0.29  0.57  0.22  1.0
  C  C37  1  0.27  0.43  0.12  1.0
  C  C38  1  0.06  0.55  0.52  1.0
  C  C39  1  0.1  0.41  0.83  1.0
  C  C40  1  0.32  0.55  0.82  1.0
  C  C41  1  0.27  0.41  0.51  1.0
  C  C42  1  0.38  0.97  0.24  1.0
  C  C43  1  1.0  0.97  0.1  1.0
  C  C44  1  0.4  0.0  0.41  1.0
  C  C45  1  0.97  0.0  0.93  1.0
  Br  Br46  1  0.6  0.93  0.45  1.0
  Br  Br47  1  0.66  0.0  0.91  1.0
  Br  Br48  1  0.78  0.93  0.89  1.0
  Br  Br49  1  0.71  0.0  0.43  1.0
  N  N50  1  0.0  0.46  0.0  1.0
  N  N51  1  0.0  0.53  0.0  1.0
  O  O52  1  0.1  0.85  0.31  1.0
  O  O53  1  0.19  0.05  0.02  1.0
  O  O54  1  0.28  0.85  0.04  1.0
  O  O55  1  0.19  0.05  0.32  1.0
  O  O56  1  0.42  0.94  0.25  1.0
  O  O57  1  0.04  0.17  0.26  1.0
  O  O58  1  0.95  0.94  0.1  1.0
  O  O59  1  0.34  0.17  0.08  1.0

data_ZnH6C16Br2NO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   13.99
_cell_length_b   14.44
_cell_length_c   15.34
_cell_angle_alpha   90.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnH6C16Br2NO4
_chemical_formula_sum   'Zn2 H12 C32 Br4 N2 O8'
_cell_volume   3101.22
_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  0.42  -0.0  -0.0  1.0
  Zn  Zn1  1  0.58  -0.0  -0.0  1.0
  H  H2  1  0.04  0.24  0.97  1.0
  H  H3  1  0.04  0.38  0.68  1.0
  H  H4  1  0.21  0.02  0.24  1.0
  H  H5  1  0.21  0.61  0.42  1.0
  H  H6  1  0.46  0.27  0.87  1.0
  H  H7  1  0.46  0.35  0.79  1.0
  H  H8  1  0.54  0.28  0.06  1.0
  H  H9  1  0.54  0.34  0.59  1.0
  H  H10  1  0.79  0.03  0.4  1.0
  H  H11  1  0.79  0.59  0.26  1.0
  H  H12  1  0.96  0.19  0.81  1.0
  H  H13  1  0.96  0.43  0.84  1.0
  C  C14  1  0.03  0.0  0.9  1.0
  C  C15  1  0.03  0.62  0.76  1.0
  C  C16  1  0.04  0.63  0.25  1.0
  C  C17  1  0.04  0.99  0.41  1.0
  C  C18  1  0.15  0.04  0.74  1.0
  C  C19  1  0.15  0.59  0.91  1.0
  C  C20  1  0.26  -0.0  -0.0  1.0
  C  C21  1  0.43  0.71  0.78  1.0
  C  C22  1  0.43  0.91  0.87  1.0
  C  C23  1  0.45  0.68  0.18  1.0
  C  C24  1  0.45  0.94  0.48  1.0
  C  C25  1  0.47  0.0  0.33  1.0
  C  C26  1  0.47  0.62  0.33  1.0
  C  C27  1  0.54  0.06  0.78  1.0
  C  C28  1  0.54  0.57  0.88  1.0
  C  C29  1  0.57  0.73  0.88  1.0
  C  C30  1  0.57  0.89  0.77  1.0
  C  C31  1  0.59  0.73  0.49  1.0
  C  C32  1  0.59  0.9  0.17  1.0
  C  C33  1  0.74  -0.0  -0.0  1.0
  C  C34  1  0.86  0.03  0.36  1.0
  C  C35  1  0.86  0.59  0.3  1.0
  C  C36  1  0.95  0.22  0.66  1.0
  C  C37  1  0.95  0.41  0.99  1.0
  C  C38  1  0.97  0.66  0.66  1.0
  C  C39  1  0.97  0.96  1.0  1.0
  C  C40  1  0.98  0.74  1.0  1.0
  C  C41  1  0.98  0.89  0.66  1.0
  C  C42  1  0.99  0.23  0.66  1.0
  C  C43  1  0.99  0.4  1.0  1.0
  C  C44  1  1.0  0.03  0.07  1.0
  C  C45  1  1.0  0.6  0.59  1.0
  Br  Br46  1  0.07  0.22  0.11  1.0
  Br  Br47  1  0.07  0.4  0.55  1.0
  Br  Br48  1  1.0  0.29  0.57  1.0
  Br  Br49  1  1.0  0.34  0.09  1.0
  N  N50  1  0.47  -0.0  -0.0  1.0
  N  N51  1  0.54  -0.0  -0.0  1.0
  O  O52  1  0.06  0.05  0.9  1.0
  O  O53  1  0.06  0.58  0.75  1.0
  O  O54  1  0.15  0.72  0.96  1.0
  O  O55  1  0.15  0.9  0.69  1.0
  O  O56  1  0.83  0.66  0.92  1.0
  O  O57  1  0.83  0.96  0.74  1.0
  O  O58  1  0.95  0.81  0.98  1.0
  O  O59  1  0.95  0.81  0.68  1.0

Zn Zn 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 C C C C C C Br Br Br Br N N O O O O O O O O
Zn Zn 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 C C C C C C Br Br Br Br N N O O O O O O O O 0 51 o o o 0 33 o o o 0 34 o o o 0 39 o o - 1 50 o o o 1 32 o o o 1 39 o o - 2 56 o - o 2 31 o o o 2 5 o - o 2 17 o o o 3 31 o + o 3 47 o + - 3 48 o o - 3 4 o + o 4 30 o o o 4 16 o o o 4 58 o - o 5 46 o o o 5 49 o + o 5 30 o + o 6 8 o o o 6 9 o o o 7 8 o o + 10 24 o o o 11 45 o + o 11 48 o o o 11 20 o o o 11 33 + o + 11 15 + o o 12 22 o o o 13 18 o o o 13 14 o o o 13 44 o + o 13 46 o o o 14 22 o + o 15 24 - + o 16 30 o o o 16 49 o o o 17 31 o o o 17 47 o o - 18 40 o o o 18 41 o o o 19 37 o o o 19 36 o o o 20 38 + o o 20 39 + o o 21 35 + o o 21 34 + o o 23 54 o o o 25 52 + o o 26 42 o - o 26 44 o o o 27 45 - o - 27 43 - - o 28 55 o o o 28 52 o - o 28 57 o o o 29 53 o o o 29 54 o - o 29 59 o o o 30 49 o o o 31 47 o o - 32 39 o o - 34 50 o o o 34 51 o o o 34 35 o o o 35 37 o o o 36 37 o o o 38 41 o o o 39 50 o o + 39 51 o o + 39 40 o o o 42 56 o o o 43 58 o o o 46 49 o + o 47 48 o - o 53 59 o o o 55 57 o o o 