data_HgH8C10(IN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   8.31
_cell_length_c   15.97
_cell_angle_alpha   101.63
_cell_angle_beta   91.12
_cell_angle_gamma   91.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgH8C10(IN2)2
_chemical_formula_sum   'Hg2 H16 C20 I4 N8'
_cell_volume   708.31
_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
  Hg  Hg0  1  0.75  0.64  0.78  1.0
  Hg  Hg1  1  0.22  0.45  0.86  1.0
  H  H2  1  0.33  0.35  0.53  1.0
  H  H3  1  0.63  0.74  0.11  1.0
  H  H4  1  0.52  0.02  0.88  1.0
  H  H5  1  0.45  0.06  0.76  1.0
  H  H6  1  0.56  1.0  0.06  1.0
  H  H7  1  0.41  0.08  0.58  1.0
  H  H8  1  0.4  0.93  0.4  1.0
  H  H9  1  0.57  0.15  0.24  1.0
  H  H10  1  0.06  0.11  0.89  1.0
  H  H11  1  0.91  0.97  0.74  1.0
  H  H12  1  0.46  0.66  0.31  1.0
  H  H13  1  0.51  0.42  0.32  1.0
  H  H14  1  0.93  0.72  0.85  1.0
  H  H15  1  0.04  0.36  0.79  1.0
  H  H16  1  0.33  0.61  0.93  1.0
  H  H17  1  0.64  0.47  0.71  1.0
  C  C18  1  0.03  0.88  0.19  1.0
  C  C19  1  0.94  0.21  0.45  1.0
  C  C20  1  0.86  0.21  0.58  1.0
  C  C21  1  0.11  0.87  0.06  1.0
  C  C22  1  0.72  0.92  0.04  1.0
  C  C23  1  0.25  0.16  0.6  1.0
  C  C24  1  0.73  0.33  0.79  1.0
  C  C25  1  0.24  0.75  0.85  1.0
  C  C26  1  0.98  0.19  0.93  1.0
  C  C27  1  0.99  0.89  0.7  1.0
  C  C28  1  0.86  0.93  0.74  1.0
  C  C29  1  0.11  0.15  0.89  1.0
  C  C30  1  0.06  0.68  0.98  1.0
  C  C31  1  0.91  0.4  0.66  1.0
  C  C32  1  0.09  0.46  0.69  1.0
  C  C33  1  0.88  0.62  0.95  1.0
  C  C34  1  0.87  0.72  0.43  1.0
  C  C35  1  0.1  0.36  0.21  1.0
  C  C36  1  0.28  0.69  0.93  1.0
  C  C37  1  0.68  0.39  0.71  1.0
  I  I38  1  0.84  0.75  0.2  1.0
  I  I39  1  0.13  0.33  0.43  1.0
  I  I40  1  0.26  0.67  0.24  1.0
  I  I41  1  0.71  0.41  0.39  1.0
  N  N42  1  0.89  0.21  0.25  1.0
  N  N43  1  0.08  0.87  0.39  1.0
  N  N44  1  0.07  0.69  0.36  1.0
  N  N45  1  0.9  0.39  0.28  1.0
  N  N46  1  0.8  0.19  0.49  1.0
  N  N47  1  0.16  0.9  0.15  1.0
  N  N48  1  0.4  0.42  0.25  1.0
  N  N49  1  0.57  0.66  0.38  1.0

data_HgH8C10(IN2)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.45
_cell_length_b   8.31
_cell_length_c   15.97
_cell_angle_alpha   101.63
_cell_angle_beta   91.12
_cell_angle_gamma   91.17
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgH8C10(IN2)2
_chemical_formula_sum   'Hg2 H16 C20 I4 N8'
_cell_volume   708.31
_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
  Hg  Hg0  2  0.27  0.6  0.46  1.0
  H  H1  2  0.02  0.38  0.01  1.0
  H  H2  2  0.04  0.98  0.56  1.0
  H  H3  2  0.08  0.96  0.74  1.0
  H  H4  2  0.09  0.11  0.92  1.0
  H  H5  2  0.15  0.7  0.79  1.0
  H  H6  2  0.15  0.43  0.39  1.0
  H  H7  2  0.42  0.93  0.43  1.0
  H  H8  2  0.45  0.68  0.53  1.0
  C  C9  2  0.2  0.35  0.39  1.0
  C  C10  2  0.24  0.88  0.72  1.0
  C  C11  2  0.25  0.29  0.47  1.0
  C  C12  2  0.37  0.89  0.42  1.0
  C  C13  2  0.38  0.17  0.26  1.0
  C  C14  2  0.39  0.68  0.11  1.0
  C  C15  2  0.4  0.58  0.63  1.0
  C  C16  2  0.43  0.36  0.34  1.0
  C  C17  2  0.46  0.16  0.13  1.0
  C  C18  2  0.5  0.15  0.62  1.0
  I  I19  2  0.22  0.37  0.07  1.0
  I  I20  2  0.35  0.71  0.89  1.0
  N  N21  2  0.08  0.62  0.07  1.0
  N  N22  2  0.32  0.15  0.17  1.0
  N  N23  2  0.41  0.17  0.93  1.0
  N  N24  2  0.42  0.35  0.96  1.0

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