data_ZnPH9C7NO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   8.57
_cell_length_c   11.24
_cell_angle_alpha   112.07
_cell_angle_beta   96.45
_cell_angle_gamma   96.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPH9C7NO3
_chemical_formula_sum   'Zn2 P2 H18 C14 N2 O6'
_cell_volume   456.9
_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  0.44  0.84  0.09  1.0
  Zn  Zn1  1  0.59  0.29  0.18  1.0
  P  P2  1  0.09  0.29  0.72  1.0
  P  P3  1  0.93  0.84  0.55  1.0
  H  H4  1  0.67  0.8  0.56  1.0
  H  H5  1  0.36  0.33  0.71  1.0
  H  H6  1  0.66  0.94  0.0  1.0
  H  H7  1  0.37  0.19  0.27  1.0
  H  H8  1  0.26  0.97  0.46  1.0
  H  H9  1  0.77  0.16  0.81  1.0
  H  H10  1  0.87  0.23  0.49  1.0
  H  H11  1  0.16  0.89  0.78  1.0
  H  H12  1  0.62  0.56  0.02  1.0
  H  H13  1  0.41  0.57  0.25  1.0
  H  H14  1  0.46  0.7  0.95  1.0
  H  H15  1  0.56  0.43  0.32  1.0
  H  H16  1  0.05  0.07  0.8  1.0
  H  H17  1  0.98  0.06  0.47  1.0
  H  H18  1  0.51  0.47  0.63  1.0
  H  H19  1  0.51  0.65  0.64  1.0
  H  H20  1  0.6  0.87  0.23  1.0
  H  H21  1  0.43  0.25  0.04  1.0
  C  C22  1  0.35  0.86  0.51  1.0
  C  C23  1  0.67  0.27  0.76  1.0
  C  C24  1  0.06  0.5  0.46  1.0
  C  C25  1  0.96  0.63  0.81  1.0
  C  C26  1  0.1  0.0  0.51  1.0
  C  C27  1  0.93  0.13  0.76  1.0
  C  C28  1  0.31  0.04  0.56  1.0
  C  C29  1  0.72  0.09  0.71  1.0
  C  C30  1  0.07  0.44  0.95  1.0
  C  C31  1  0.95  0.69  0.32  1.0
  C  C32  1  0.33  0.19  0.54  1.0
  C  C33  1  0.7  0.93  0.73  1.0
  C  C34  1  0.41  0.25  0.45  1.0
  C  C35  1  0.62  0.88  0.82  1.0
  N  N36  1  0.13  0.62  0.42  1.0
  N  N37  1  0.9  0.51  0.85  1.0
  O  O38  1  0.36  0.52  0.38  1.0
  O  O39  1  0.67  0.6  0.89  1.0
  O  O40  1  0.35  0.96  0.45  1.0
  O  O41  1  0.67  0.16  0.82  1.0
  O  O42  1  0.91  0.46  0.72  1.0
  O  O43  1  0.12  0.67  0.55  1.0

data_ZnPH9C7NO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.22
_cell_length_b   8.57
_cell_length_c   11.24
_cell_angle_alpha   112.07
_cell_angle_beta   96.45
_cell_angle_gamma   96.27
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZnPH9C7NO3
_chemical_formula_sum   'Zn2 P2 H18 C14 N2 O6'
_cell_volume   456.9
_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  0.43  0.77  0.95  1.0
  P  P1  2  0.08  0.23  0.58  1.0
  H  H2  2  0.03  0.01  0.66  1.0
  H  H3  2  0.14  0.83  0.64  1.0
  H  H4  2  0.25  0.91  0.32  1.0
  H  H5  2  0.35  0.27  0.58  1.0
  H  H6  2  0.36  0.13  0.13  1.0
  H  H7  2  0.4  0.51  0.12  1.0
  H  H8  2  0.41  0.19  0.9  1.0
  H  H9  2  0.45  0.63  0.82  1.0
  H  H10  2  0.5  0.59  0.5  1.0
  C  C11  2  0.05  0.44  0.33  1.0
  C  C12  2  0.06  0.37  0.81  1.0
  C  C13  2  0.09  0.94  0.37  1.0
  C  C14  2  0.3  0.97  0.43  1.0
  C  C15  2  0.31  0.13  0.41  1.0
  C  C16  2  0.34  0.79  0.38  1.0
  C  C17  2  0.39  0.18  0.31  1.0
  N  N18  2  0.12  0.55  0.29  1.0
  O  O19  2  0.1  0.6  0.42  1.0
  O  O20  2  0.34  0.9  0.32  1.0
  O  O21  2  0.34  0.46  0.24  1.0

Zn Zn P P 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 N N O O O O O O
Zn Zn P P 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 N N O O O O O O 0 14 o o - 0 6 o o o 0 20 o o o 1 21 o o o 1 7 o o o 1 15 o o o 2 5 o o o 3 4 o o o 6 35 o o - 6 14 o o - 7 15 o o o 7 34 o o o 8 40 o o o 8 22 o o o 8 26 o + o 8 28 o + o 9 41 o o o 9 23 o o o 9 27 o o o 9 29 o o o 10 17 o o o 11 16 o + o 12 14 o o - 12 39 o o - 13 38 o o o 13 15 o o o 14 39 o o o 15 38 o o o 16 27 - o o 17 26 + o o 18 19 o o o 22 28 o + o 22 40 o o o 23 41 o o o 23 29 o o o 24 36 o o o 24 43 o o o 25 42 o o o 25 37 o o o 26 28 o o o 27 29 o o o 28 40 o - o 28 32 o o o 29 41 o o o 29 33 o - o 30 37 - o o 31 36 + o o 32 34 o o o 33 35 o o o 36 43 o o o 36 38 o o o 37 39 o o o 37 42 o o o 