data_H7C3N3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   8.47
_cell_angle_alpha   111.8
_cell_angle_beta   111.8
_cell_angle_gamma   57.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H7C3N3O5
_chemical_formula_sum   'H14 C6 N6 O10'
_cell_volume   302.3
_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
  H  H6  1  0.54  0.12  0.02  1.0
  H  H7  1  0.48  0.02  0.01  1.0
  H  H8  1  0.13  0.1  0.72  1.0
  H  H9  1  0.28  0.15  0.75  1.0
  H  H10  1  0.43  0.1  0.78  1.0
  H  H11  1  0.09  0.02  0.5  1.0
  H  H12  1  0.62  0.12  0.82  1.0
  H  H13  1  0.74  0.88  0.85  1.0
  H  H14  1  0.28  0.98  0.17  1.0
  H  H15  1  0.93  0.9  0.89  1.0
  H  H16  1  0.08  0.85  0.92  1.0
  H  H17  1  0.23  0.9  0.95  1.0
  H  H18  1  0.88  0.98  0.67  1.0
  H  H19  1  0.82  0.88  0.65  1.0
  C  C0  1  0.65  0.08  0.92  1.0
  C  C1  1  0.28  0.0  0.75  1.0
  C  C2  1  0.92  0.08  0.59  1.0
  C  C3  1  0.44  0.92  0.08  1.0
  C  C4  1  0.08  1.0  0.92  1.0
  C  C5  1  0.72  0.92  0.76  1.0
  N  N20  1  0.64  0.72  0.87  1.0
  N  N21  1  0.28  0.71  0.75  1.0
  N  N22  1  0.92  0.72  0.64  1.0
  N  N23  1  0.44  0.28  0.03  1.0
  N  N24  1  0.08  0.29  0.92  1.0
  N  N25  1  0.72  0.28  0.8  1.0
  O  O26  1  0.78  0.57  0.41  1.0
  O  O27  1  0.53  0.11  0.63  1.0
  O  O28  1  0.28  0.77  0.75  1.0
  O  O29  1  0.04  0.11  0.88  1.0
  O  O30  1  0.78  0.57  0.1  1.0
  O  O31  1  0.58  0.43  0.57  1.0
  O  O32  1  0.33  0.89  0.79  1.0
  O  O33  1  0.08  0.23  0.92  1.0
  O  O34  1  0.83  0.89  0.04  1.0
  O  O35  1  0.58  0.43  0.26  1.0

data_H7C3N3O5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.59
_cell_length_b   6.83
_cell_length_c   8.47
_cell_angle_alpha   111.8
_cell_angle_beta   90.0
_cell_angle_gamma   118.87
_symmetry_Int_Tables_number   2
_chemical_formula_structural   H7C3N3O5
_chemical_formula_sum   'H14 C6 N6 O10'
_cell_volume   302.3
_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
  H  H0  2  0.02  0.42  0.67  1.0
  H  H1  2  0.02  0.82  0.17  1.0
  H  H2  2  0.1  0.56  0.89  1.0
  H  H3  2  0.1  0.85  0.95  1.0
  H  H4  2  0.12  0.05  0.98  1.0
  H  H5  2  0.12  0.97  0.18  1.0
  H  H6  2  0.15  0.76  0.92  1.0
  C  C7  2  0.0  0.61  0.92  1.0
  C  C8  2  0.08  0.04  0.08  1.0
  C  C9  2  0.08  0.32  0.76  1.0
  N  N10  2  0.28  0.04  0.2  1.0
  N  N11  2  0.28  0.32  0.97  1.0
  N  N12  2  0.29  0.69  0.08  1.0
  O  O13  2  0.11  0.47  0.04  1.0
  O  O14  2  0.11  0.96  0.79  1.0
  O  O15  2  0.23  0.63  0.08  1.0
  O  O16  2  0.43  0.32  0.43  1.0
  O  O17  2  0.43  0.32  0.74  1.0

H H H H H H H H H H H H H H C C C C C C N N N N N N O O O O O O O O O O
H H H H H H H H H H H H H H C C C C C C N N N N N N O O O O O O O O O O 0 1 o o o 0 23 o o o 0 34 o - o 1 17 o - o 1 20 o - - 1 30 o - o 2 15 o o o 2 16 - o o 3 4 o o o 4 27 o o o 5 16 - o o 6 14 o o o 6 25 o o o 6 27 o o o 7 19 o o o 7 20 o o o 7 34 o o + 8 17 o o o 9 10 + o o 9 34 o o + 11 18 o o o 11 17 o o + 12 13 o o o 12 16 o + o 12 25 o + o 12 31 o + o 13 22 o o o 13 27 o + o 14 34 o - + 15 32 o - o 16 25 o o o 16 31 o o o 17 20 o o - 17 30 o o o 18 29 o + o 19 27 o + o 20 32 o o o 20 28 o o o 20 30 o o + 20 34 o o + 20 31 o o o 21 28 o o o 21 31 o o o 22 26 o o o 23 35 o o o 24 33 o o o 24 30 - o + 25 27 o o o 25 31 o o o 25 33 + o o 25 29 + o o 25 30 o o + 26 35 o o o 26 30 o o o 27 31 o o o 28 31 o o o 28 32 o o o 29 33 o o o 30 33 + o - 30 34 o o o 31 35 o o o 