data_H3I3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   7.42
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   98.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H3I3N2
_chemical_formula_sum   'H6 I6 N4'
_cell_volume   310.57
_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  H0  1  0.06  0.57  0.93  1.0
  H  H1  1  0.11  0.86  0.88  1.0
  H  H2  1  0.24  0.4  0.09  1.0
  H  H3  1  0.94  0.69  0.72  1.0
  H  H4  1  0.94  0.02  0.72  1.0
  H  H5  1  0.24  0.73  0.09  1.0
  I  I6  1  0.0  0.0  0.0  1.0
  I  I7  1  0.0  0.71  0.0  1.0
  I  I8  1  0.58  0.57  0.91  1.0
  I  I9  1  0.59  0.86  0.9  1.0
  I  I10  1  0.49  0.57  0.66  1.0
  I  I11  1  0.68  0.86  0.15  1.0
  N  N12  1  0.51  0.57  0.52  1.0
  N  N13  1  0.67  0.86  0.29  1.0
  N  N14  1  0.05  0.57  0.66  1.0
  N  N15  1  0.12  0.86  0.15  1.0

data_H3I3N2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.14
_cell_length_b   6.88
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H3I3N2
_chemical_formula_sum   'H6 I6 N4'
_cell_volume   310.57
_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  H0  1  0.06  0.28  0.31  1.0
  H  H1  1  0.06  0.28  0.98  1.0
  H  H2  1  0.76  0.91  0.27  1.0
  H  H3  1  0.76  0.91  0.6  1.0
  H  H4  1  0.89  0.12  0.14  1.0
  H  H5  1  0.94  0.07  0.43  1.0
  I  I6  1  -0.0  -0.0  0.29  1.0
  I  I7  1  0.0  0.0  0.0  1.0
  I  I8  1  0.32  0.85  0.14  1.0
  I  I9  1  0.41  0.1  0.14  1.0
  I  I10  1  0.42  0.09  0.43  1.0
  I  I11  1  0.51  0.34  0.43  1.0
  N  N12  1  0.33  0.71  0.14  1.0
  N  N13  1  0.49  0.48  0.43  1.0
  N  N14  1  0.88  0.85  0.14  1.0
  N  N15  1  0.95  0.34  0.43  1.0

H H H H H H I I I I I I N N N N
H H H H H H I I I I I I N N N N 0 7 o o + 0 2 o o + 1 3 - o o 1 7 o o + 1 4 - + o 1 6 o + + 1 5 o o + 1 15 o o + 3 14 + o o 4 6 + o + 5 7 o o o 5 15 o o o 6 15 o - o 8 10 o o o 9 11 o o + 10 12 o o o 11 13 o o o 