data_HgCSN3Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64
_cell_length_b   8.53
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   93.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgCSN3Cl2
_chemical_formula_sum   'Hg4 C4 S4 N12 Cl8'
_cell_volume   971.1
_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  0.49  0.18  0.36  1.0
  Hg  Hg1  1  0.11  0.44  0.34  1.0
  Hg  Hg2  1  0.46  0.35  0.44  1.0
  Hg  Hg3  1  0.84  0.09  0.46  1.0
  C  C4  1  0.87  0.54  0.6  1.0
  C  C5  1  0.43  0.8  0.3  1.0
  C  C6  1  0.09  1.0  0.2  1.0
  C  C7  1  0.52  0.73  0.5  1.0
  S  S8  1  0.38  0.36  0.64  1.0
  S  S9  1  0.23  0.63  0.06  1.0
  S  S10  1  0.57  0.17  0.16  1.0
  S  S11  1  0.72  0.91  0.74  1.0
  N  N12  1  0.96  0.71  0.48  1.0
  N  N13  1  0.65  0.44  0.22  1.0
  N  N14  1  1.0  0.82  0.32  1.0
  N  N15  1  0.3  0.09  0.58  1.0
  N  N16  1  0.77  0.0  0.79  1.0
  N  N17  1  0.83  0.74  0.91  1.0
  N  N18  1  0.18  0.53  0.01  1.0
  N  N19  1  0.12  0.8  0.89  1.0
  N  N20  1  0.06  0.49  0.24  1.0
  N  N21  1  0.24  0.22  0.66  1.0
  N  N22  1  0.9  0.04  0.56  1.0
  N  N23  1  0.71  0.31  0.14  1.0
  Cl  Cl24  1  0.34  0.25  0.32  1.0
  Cl  Cl25  1  0.26  0.52  0.38  1.0
  Cl  Cl26  1  0.61  0.28  0.48  1.0
  Cl  Cl27  1  0.69  0.02  0.42  1.0
  Cl  Cl28  1  0.75  0.59  0.39  1.0
  Cl  Cl29  1  0.85  0.32  0.31  1.0
  Cl  Cl30  1  0.2  0.94  0.41  1.0
  Cl  Cl31  1  0.1  0.21  0.49  1.0

data_HgCSN3Cl2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.53
_cell_length_b   9.64
_cell_length_c   11.82
_cell_angle_alpha   93.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgCSN3Cl2
_chemical_formula_sum   'Hg4 C4 S4 N12 Cl8'
_cell_volume   971.1
_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  0.32  0.86  0.56  1.0
  Hg  Hg1  2  0.41  0.52  0.46  1.0
  C  C2  2  0.04  0.46  0.4  1.0
  C  C3  2  0.23  0.11  0.3  1.0
  S  S4  2  0.14  0.75  0.84  1.0
  S  S5  2  0.41  0.6  0.26  1.0
  N  N6  2  0.03  0.14  0.99  1.0
  N  N7  2  0.06  0.02  0.42  1.0
  N  N8  2  0.24  0.8  0.89  1.0
  N  N9  2  0.28  0.92  0.66  1.0
  N  N10  2  0.32  0.33  0.68  1.0
  N  N11  2  0.46  0.26  0.76  1.0
  Cl  Cl12  2  0.18  0.22  0.51  1.0
  Cl  Cl13  2  0.25  0.71  0.52  1.0
  Cl  Cl14  2  0.44  0.12  0.59  1.0
  Cl  Cl15  2  0.48  0.37  0.42  1.0

Hg Hg Hg Hg C C C C S S S S N N N N N N N N N N N N Cl Cl Cl Cl Cl Cl Cl Cl
Hg Hg Hg Hg C C C C S S S S N N N N N N N N N N N N Cl Cl Cl Cl Cl Cl Cl Cl 0 24 o o o 0 2 o o o 0 26 o o o 1 20 o o o 1 25 o o o 1 29 - o o 1 31 o o o 2 24 o o o 2 26 o o o 3 27 o o o 3 22 o o o 3 29 o o o 3 31 + o o 4 28 o o o 4 12 o o o 5 25 o o o 5 30 o o o 5 7 o o o 6 14 - o o 6 30 o o o 7 28 o o o 7 27 o + o 8 21 o o o 9 18 o o o 9 19 o o - 10 23 o o o 11 16 o + o 11 17 o o o 12 28 o o o 12 14 o o o 13 23 o o o 13 28 o o o 13 29 o o o 14 30 + o o 15 21 o o o 15 30 o - o 15 31 o o o 16 17 o - o 17 19 + o o 18 19 o o - 20 29 - o o 21 31 o o o 22 31 + o o 23 29 o o o 28 29 o o o 30 31 o + o 