data_HgH3CN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37
_cell_length_b   7.51
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   103.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgH3CN3
_chemical_formula_sum   'Hg4 H12 C4 N12'
_cell_volume   525.87
_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  0.53  0.78  0.94  1.0
  Hg  Hg1  1  0.92  0.53  0.8  1.0
  Hg  Hg2  1  1.0  0.74  0.53  1.0
  Hg  Hg3  1  0.61  0.98  0.68  1.0
  H  H4  1  0.28  0.11  0.3  1.0
  H  H5  1  0.17  0.87  0.44  1.0
  H  H6  1  0.25  0.4  0.18  1.0
  H  H7  1  0.36  0.64  0.03  1.0
  H  H8  1  0.7  0.62  0.41  1.0
  H  H9  1  0.75  0.86  0.32  1.0
  H  H10  1  0.83  0.89  0.06  1.0
  H  H11  1  0.78  0.65  0.15  1.0
  H  H12  1  0.96  0.24  0.54  1.0
  H  H13  1  0.49  1.0  0.2  1.0
  H  H14  1  0.57  0.27  0.94  1.0
  H  H15  1  0.04  0.52  0.27  1.0
  C  C16  1  0.63  0.53  0.35  1.0
  C  C17  1  0.82  0.29  0.39  1.0
  C  C18  1  0.9  0.98  0.12  1.0
  C  C19  1  0.71  0.23  0.09  1.0
  N  N20  1  0.36  0.6  0.3  1.0
  N  N21  1  0.08  0.36  0.44  1.0
  N  N22  1  0.17  0.91  0.17  1.0
  N  N23  1  0.44  0.15  0.04  1.0
  N  N24  1  0.33  0.23  0.15  1.0
  N  N25  1  0.12  0.98  0.59  1.0
  N  N26  1  0.2  0.29  0.33  1.0
  N  N27  1  0.41  0.53  0.88  1.0
  N  N28  1  0.4  0.87  0.45  1.0
  N  N29  1  0.05  0.63  0.29  1.0
  N  N30  1  0.13  0.64  0.03  1.0
  N  N31  1  0.48  0.88  0.18  1.0

data_HgH3CN3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.51
_cell_length_b   7.7
_cell_length_c   9.37
_cell_angle_alpha   103.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgH3CN3
_chemical_formula_sum   'Hg4 H12 C4 N12'
_cell_volume   525.87
_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  0.28  0.56  0.65  1.0
  Hg  Hg1  2  0.48  0.3  0.73  1.0
  H  H2  2  0.02  0.7  0.31  1.0
  H  H3  2  0.14  0.94  0.99  1.0
  H  H4  2  0.26  0.04  0.77  1.0
  H  H5  2  0.36  0.18  0.43  1.0
  H  H6  2  0.39  0.8  0.09  1.0
  H  H7  2  0.39  0.91  0.51  1.0
  C  C8  2  0.03  0.15  0.56  1.0
  C  C9  2  0.27  0.11  0.36  1.0
  N  N10  2  0.03  0.09  0.93  1.0
  N  N11  2  0.1  0.2  0.82  1.0
  N  N12  2  0.27  0.65  0.15  1.0
  N  N13  2  0.35  0.06  0.1  1.0
  N  N14  2  0.37  0.05  0.78  1.0
  N  N15  2  0.38  0.79  0.86  1.0

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