data_Hg3H14C20(N2Cl3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59
_cell_length_b   8.29
_cell_length_c   10.51
_cell_angle_alpha   97.2
_cell_angle_beta   97.17
_cell_angle_gamma   100.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3H14C20(N2Cl3)2
_chemical_formula_sum   'Hg3 H14 C20 N4 Cl6'
_cell_volume   639.7
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.5  0.96  0.03  1.0
  Hg  Hg2  1  0.34  0.64  0.29  1.0
  H  H3  1  0.7  0.71  0.42  1.0
  H  H4  1  0.14  0.89  0.89  1.0
  H  H5  1  0.1  0.37  0.1  1.0
  H  H6  1  0.74  0.23  0.22  1.0
  H  H7  1  0.49  0.81  0.21  1.0
  H  H8  1  0.35  0.79  0.11  1.0
  H  H9  1  0.46  0.57  0.61  1.0
  H  H10  1  0.38  0.03  0.71  1.0
  H  H11  1  0.43  0.89  0.21  1.0
  H  H12  1  0.42  0.71  0.1  1.0
  H  H13  1  0.04  0.32  0.59  1.0
  H  H14  1  0.8  0.28  0.72  1.0
  H  H15  1  0.11  0.88  0.91  1.0
  H  H16  1  0.73  0.72  0.41  1.0
  C  C17  1  0.46  0.77  0.84  1.0
  C  C18  1  0.38  0.83  0.48  1.0
  C  C19  1  0.88  0.04  0.58  1.0
  C  C20  1  0.96  0.56  0.73  1.0
  C  C21  1  0.55  0.4  0.3  1.0
  C  C22  1  0.29  0.2  0.02  1.0
  C  C23  1  0.77  0.51  0.22  1.0
  C  C24  1  0.08  0.09  0.1  1.0
  C  C25  1  0.31  0.26  0.43  1.0
  C  C26  1  0.53  0.34  0.88  1.0
  C  C27  1  0.68  0.86  0.74  1.0
  C  C28  1  0.16  0.74  0.57  1.0
  C  C29  1  0.25  0.59  0.03  1.0
  C  C30  1  0.59  0.0  0.28  1.0
  C  C31  1  0.59  0.28  0.33  1.0
  C  C32  1  0.26  0.32  0.99  1.0
  C  C33  1  0.36  0.23  0.35  1.0
  C  C34  1  0.48  0.37  0.96  1.0
  C  C35  1  0.72  0.89  0.72  1.0
  C  C36  1  0.12  0.71  0.59  1.0
  N  N37  1  0.81  0.43  0.1  1.0
  N  N38  1  0.03  0.17  0.21  1.0
  N  N39  1  0.6  0.75  0.69  1.0
  N  N40  1  0.24  0.85  0.62  1.0
  Cl  Cl41  1  0.14  0.64  0.53  1.0
  Cl  Cl42  1  0.7  0.96  0.79  1.0
  Cl  Cl43  1  0.48  0.02  0.94  1.0
  Cl  Cl44  1  0.37  0.58  0.37  1.0
  Cl  Cl45  1  0.73  0.16  0.3  1.0
  Cl  Cl46  1  0.11  0.44  0.01  1.0

data_Hg3H14C20(N2Cl3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.59
_cell_length_b   8.29
_cell_length_c   10.51
_cell_angle_alpha   97.2
_cell_angle_beta   97.17
_cell_angle_gamma   100.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3H14C20(N2Cl3)2
_chemical_formula_sum   'Hg3 H14 C20 N4 Cl6'
_cell_volume   639.7
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.34  0.64  0.29  1.0
  Hg  Hg2  1  0.5  0.96  0.03  1.0
  H  H3  1  0.04  0.32  0.59  1.0
  H  H4  1  0.1  0.37  0.1  1.0
  H  H5  1  0.11  0.88  0.91  1.0
  H  H6  1  0.14  0.89  0.89  1.0
  H  H7  1  0.35  0.79  0.11  1.0
  H  H8  1  0.38  0.03  0.71  1.0
  H  H9  1  0.42  0.71  0.1  1.0
  H  H10  1  0.43  0.89  0.21  1.0
  H  H11  1  0.46  0.57  0.61  1.0
  H  H12  1  0.49  0.81  0.21  1.0
  H  H13  1  0.7  0.71  0.42  1.0
  H  H14  1  0.73  0.72  0.41  1.0
  H  H15  1  0.74  0.23  0.22  1.0
  H  H16  1  0.8  0.28  0.72  1.0
  C  C17  1  0.08  0.09  0.1  1.0
  C  C18  1  0.12  0.71  0.59  1.0
  C  C19  1  0.16  0.74  0.57  1.0
  C  C20  1  0.25  0.59  0.03  1.0
  C  C21  1  0.26  0.32  0.99  1.0
  C  C22  1  0.29  0.2  0.02  1.0
  C  C23  1  0.31  0.26  0.43  1.0
  C  C24  1  0.36  0.23  0.35  1.0
  C  C25  1  0.38  0.83  0.48  1.0
  C  C26  1  0.46  0.77  0.84  1.0
  C  C27  1  0.48  0.37  0.96  1.0
  C  C28  1  0.53  0.34  0.88  1.0
  C  C29  1  0.55  0.4  0.3  1.0
  C  C30  1  0.59  0.28  0.33  1.0
  C  C31  1  0.59  0.0  0.28  1.0
  C  C32  1  0.68  0.86  0.74  1.0
  C  C33  1  0.72  0.89  0.72  1.0
  C  C34  1  0.77  0.51  0.22  1.0
  C  C35  1  0.88  0.04  0.58  1.0
  C  C36  1  0.96  0.56  0.73  1.0
  N  N37  1  0.03  0.17  0.21  1.0
  N  N38  1  0.24  0.85  0.62  1.0
  N  N39  1  0.6  0.75  0.69  1.0
  N  N40  1  0.81  0.43  0.1  1.0
  Cl  Cl41  1  0.11  0.44  0.01  1.0
  Cl  Cl42  1  0.14  0.64  0.53  1.0
  Cl  Cl43  1  0.37  0.58  0.37  1.0
  Cl  Cl44  1  0.48  0.02  0.94  1.0
  Cl  Cl45  1  0.7  0.96  0.79  1.0
  Cl  Cl46  1  0.73  0.16  0.3  1.0

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