data_KH14C6IN4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.51
_cell_length_b   9.51
_cell_length_c   10.56
_cell_angle_alpha   120.2
_cell_angle_beta   120.2
_cell_angle_gamma   41.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KH14C6IN4O
_chemical_formula_sum   'K2 H28 C12 I2 N8 O2'
_cell_volume   537.13
_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
  K  K0  1  0.7  0.0  0.57  1.0
  K  K1  1  0.37  0.0  0.32  1.0
  H  H2  1  0.41  0.79  0.48  1.0
  H  H3  1  0.66  0.79  0.42  1.0
  H  H4  1  0.66  0.21  0.42  1.0
  H  H5  1  0.41  0.21  0.48  1.0
  H  H6  1  0.98  0.51  0.1  1.0
  H  H7  1  0.1  0.51  0.8  1.0
  H  H8  1  0.1  0.49  0.8  1.0
  H  H9  1  0.98  0.49  0.1  1.0
  H  H10  1  0.92  0.69  0.76  1.0
  H  H11  1  0.15  0.69  0.13  1.0
  H  H12  1  0.15  0.31  0.13  1.0
  H  H13  1  0.92  0.31  0.76  1.0
  H  H14  1  0.51  0.19  0.28  1.0
  H  H15  1  0.56  0.19  0.62  1.0
  H  H16  1  0.56  0.81  0.62  1.0
  H  H17  1  0.51  0.81  0.28  1.0
  H  H18  1  0.1  0.18  0.71  1.0
  H  H19  1  0.98  0.18  0.18  1.0
  H  H20  1  0.98  0.82  0.18  1.0
  H  H21  1  0.1  0.82  0.71  1.0
  H  H22  1  0.97  0.69  0.17  1.0
  H  H23  1  0.11  0.69  0.73  1.0
  H  H24  1  0.11  0.31  0.73  1.0
  H  H25  1  0.97  0.31  0.17  1.0
  H  H26  1  0.54  0.0  0.34  1.0
  H  H27  1  0.53  0.0  0.56  1.0
  H  H28  1  0.11  0.0  0.41  1.0
  H  H29  1  0.96  0.0  0.49  1.0
  C  C30  1  0.46  0.0  0.61  1.0
  C  C31  1  0.61  0.0  0.29  1.0
  C  C32  1  0.42  0.19  0.28  1.0
  C  C33  1  0.66  0.19  0.62  1.0
  C  C34  1  0.66  0.81  0.62  1.0
  C  C35  1  0.42  0.81  0.28  1.0
  C  C36  1  0.47  0.19  0.68  1.0
  C  C37  1  0.61  0.19  0.22  1.0
  C  C38  1  0.61  0.81  0.22  1.0
  C  C39  1  0.47  0.81  0.68  1.0
  C  C40  1  0.44  0.0  0.36  1.0
  C  C41  1  0.63  0.0  0.54  1.0
  I  I42  1  0.24  0.0  0.73  1.0
  I  I43  1  0.83  0.0  0.16  1.0
  N  N44  1  0.94  0.0  0.99  1.0
  N  N45  1  0.13  0.0  0.91  1.0
  N  N46  1  0.93  0.0  0.56  1.0
  N  N47  1  0.14  0.0  0.33  1.0
  N  N48  1  0.95  0.22  0.69  1.0
  N  N49  1  0.13  0.22  0.21  1.0
  N  N50  1  0.13  0.78  0.21  1.0
  N  N51  1  0.95  0.78  0.69  1.0
  O  O52  1  0.89  0.0  0.14  1.0
  O  O53  1  0.18  0.0  0.76  1.0

data_KH14C6IN4O
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.8
_cell_length_b   9.51
_cell_length_c   10.04
_cell_angle_alpha   65.3
_cell_angle_beta   70.22
_cell_angle_gamma   69.05
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KH14C6IN4O
_chemical_formula_sum   'K2 H28 C12 I2 N8 O2'
_cell_volume   537.13
_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
  K  K0  2  0.0  0.04  0.12  1.0
  H  H1  2  0.0  0.11  0.89  1.0
  H  H2  2  0.0  0.39  0.04  1.0
  H  H3  2  0.18  0.12  0.26  1.0
  H  H4  2  0.18  0.52  0.74  1.0
  H  H5  2  0.19  0.66  0.17  1.0
  H  H6  2  0.19  0.96  0.83  1.0
  H  H7  2  0.21  0.63  0.03  1.0
  H  H8  2  0.21  0.95  0.97  1.0
  H  H9  2  0.31  0.63  0.68  1.0
  H  H10  2  0.31  0.76  0.32  1.0
  H  H11  2  0.31  0.4  0.72  1.0
  H  H12  2  0.31  0.98  0.28  1.0
  H  H13  2  0.49  0.3  0.65  1.0
  H  H14  2  0.49  0.71  0.35  1.0
  C  C15  2  0.0  0.01  0.09  1.0
  C  C16  2  0.0  0.24  0.84  1.0
  C  C17  2  0.19  0.11  0.77  1.0
  C  C18  2  0.19  0.51  0.23  1.0
  C  C19  2  0.19  0.76  0.17  1.0
  C  C20  2  0.19  0.85  0.83  1.0
  I  I21  2  0.0  0.42  0.29  1.0
  N  N22  2  0.0  0.14  0.46  1.0
  N  N23  2  0.0  0.28  0.11  1.0
  N  N24  2  0.22  0.61  0.76  1.0
  N  N25  2  0.22  0.95  0.24  1.0
  O  O26  2  0.0  0.33  0.31  1.0

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