data_HgCNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   9.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgCNCl3
_chemical_formula_sum   'Hg3 C3 N3 Cl9'
_cell_volume   540.33
_cell_formula_units_Z   3
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  0.42  0.13  0.89  1.0
  Hg  Hg1  1  0.15  0.64  0.62  1.0
  Hg  Hg2  1  0.38  0.14  0.17  1.0
  C  C3  1  0.14  0.91  0.89  1.0
  C  C4  1  0.75  0.04  0.44  1.0
  C  C5  1  0.07  0.96  0.17  1.0
  N  N6  1  0.13  0.68  0.78  1.0
  N  N7  1  0.1  0.55  0.51  1.0
  N  N8  1  0.77  0.58  0.06  1.0
  Cl  Cl9  1  0.13  0.16  0.25  1.0
  Cl  Cl10  1  0.95  0.3  0.98  1.0
  Cl  Cl11  1  0.92  0.35  0.53  1.0
  Cl  Cl12  1  0.71  0.73  0.59  1.0
  Cl  Cl13  1  0.31  0.55  0.32  1.0
  Cl  Cl14  1  0.99  0.53  0.05  1.0
  Cl  Cl15  1  0.94  0.86  0.4  1.0
  Cl  Cl16  1  0.89  0.35  0.12  1.0
  Cl  Cl17  1  0.12  0.7  0.67  1.0

data_HgCNCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   9.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgCNCl3
_chemical_formula_sum   'Hg3 C3 N3 Cl9'
_cell_volume   540.33
_cell_formula_units_Z   3
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  0.15  0.64  0.62  1.0
  Hg  Hg1  1  0.38  0.14  0.17  1.0
  Hg  Hg2  1  0.42  0.13  0.89  1.0
  C  C3  1  0.07  0.96  0.17  1.0
  C  C4  1  0.14  0.91  0.89  1.0
  C  C5  1  0.75  0.04  0.44  1.0
  N  N6  1  0.1  0.55  0.51  1.0
  N  N7  1  0.13  0.68  0.78  1.0
  N  N8  1  0.77  0.58  0.06  1.0
  Cl  Cl9  1  0.12  0.7  0.67  1.0
  Cl  Cl10  1  0.13  0.16  0.25  1.0
  Cl  Cl11  1  0.31  0.55  0.32  1.0
  Cl  Cl12  1  0.71  0.73  0.59  1.0
  Cl  Cl13  1  0.89  0.35  0.12  1.0
  Cl  Cl14  1  0.92  0.35  0.53  1.0
  Cl  Cl15  1  0.94  0.86  0.4  1.0
  Cl  Cl16  1  0.95  0.3  0.98  1.0
  Cl  Cl17  1  0.99  0.53  0.05  1.0

Hg Hg Hg C C C N N N Cl Cl Cl Cl Cl Cl Cl Cl Cl