data_HgHC2S2N2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.2
_cell_length_b   9.67
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   104.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgHC2S2N2Cl
_chemical_formula_sum   'Hg4 H4 C8 S8 N8 Cl4'
_cell_volume   646.68
_cell_formula_units_Z   4
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  0.88  0.29  0.85  1.0
  Hg  Hg1  1  0.4  0.12  0.06  1.0
  Hg  Hg2  1  0.37  0.38  0.42  1.0
  Hg  Hg3  1  0.85  0.54  0.21  1.0
  H  H4  1  0.31  0.42  0.28  1.0
  H  H5  1  0.91  0.59  0.36  1.0
  H  H6  1  0.94  0.25  1.0  1.0
  H  H7  1  0.34  0.08  0.92  1.0
  C  C8  1  0.15  0.93  0.02  1.0
  C  C9  1  0.13  0.76  0.9  1.0
  C  C10  1  0.1  0.74  0.26  1.0
  C  C11  1  0.12  0.91  0.38  1.0
  C  C12  1  0.58  0.33  0.71  1.0
  C  C13  1  0.64  0.17  0.92  1.0
  C  C14  1  0.67  0.33  0.56  1.0
  C  C15  1  0.61  0.5  0.35  1.0
  S  S16  1  0.22  0.31  0.56  1.0
  S  S17  1  0.06  0.15  0.35  1.0
  S  S18  1  0.03  0.36  0.71  1.0
  S  S19  1  0.19  0.52  0.93  1.0
  S  S20  1  0.35  0.02  0.95  1.0
  S  S21  1  0.88  0.85  0.69  1.0
  S  S22  1  0.9  0.65  0.33  1.0
  S  S23  1  0.38  0.82  0.58  1.0
  N  N24  1  1.0  0.71  0.52  1.0
  N  N25  1  0.28  0.55  0.4  1.0
  N  N26  1  0.26  0.95  0.76  1.0
  N  N27  1  0.97  0.12  0.88  1.0
  N  N28  1  0.85  0.48  0.08  1.0
  N  N29  1  0.43  0.65  0.83  1.0
  N  N30  1  0.4  0.18  0.19  1.0
  N  N31  1  0.82  0.02  0.44  1.0
  Cl  Cl32  1  0.4  0.13  0.4  1.0
  Cl  Cl33  1  0.83  0.97  0.23  1.0
  Cl  Cl34  1  0.86  0.53  0.87  1.0
  Cl  Cl35  1  0.42  0.7  0.04  1.0

data_HgHC2S2N2Cl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.53
_cell_length_b   9.2
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.97
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgHC2S2N2Cl
_chemical_formula_sum   'Hg4 H4 C8 S8 N8 Cl4'
_cell_volume   646.68
_cell_formula_units_Z   4
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  0.08  0.72  0.21  1.0
  Hg  Hg1  2  0.29  0.25  0.04  1.0
  H  H2  2  0.14  0.19  0.09  1.0
  H  H3  2  0.22  0.79  0.25  1.0
  C  C4  2  0.12  0.98  0.41  1.0
  C  C5  2  0.21  0.49  0.17  1.0
  C  C6  2  0.24  1.0  0.57  1.0
  C  C7  2  0.42  0.54  0.0  1.0
  S  S8  2  0.19  0.78  0.32  1.0
  S  S9  2  0.21  0.93  0.81  1.0
  S  S10  2  0.43  0.09  0.98  1.0
  S  S11  2  0.45  0.25  0.48  1.0
  N  N12  2  0.06  0.28  0.85  1.0
  N  N13  2  0.26  0.16  0.21  1.0
  N  N14  2  0.31  0.69  0.68  1.0
  N  N15  2  0.38  0.87  0.38  1.0
  Cl  Cl16  2  0.1  0.7  0.63  1.0
  Cl  Cl17  2  0.27  0.27  0.8  1.0

Hg Hg Hg Hg H H H H C C C C C C C C S S S S S S S S N N N N N N N N Cl Cl Cl Cl