data_HgC2Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.83
_cell_length_b   8.73
_cell_length_c   15.52
_cell_angle_alpha   90.0
_cell_angle_beta   100.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgC2Br3N
_chemical_formula_sum   'Hg8 C16 Br24 N8'
_cell_volume   2241.69
_cell_formula_units_Z   8
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  0.61  0.0  0.99  1.0
  Hg  Hg1  1  1.0  0.0  0.91  1.0
  Hg  Hg2  1  0.4  0.72  0.28  1.0
  Hg  Hg3  1  0.01  0.72  0.35  1.0
  Hg  Hg4  1  0.89  0.02  0.45  1.0
  Hg  Hg5  1  0.3  0.71  0.82  1.0
  Hg  Hg6  1  0.3  0.07  0.45  1.0
  Hg  Hg7  1  0.71  0.65  0.82  1.0
  C  C8  1  0.29  0.39  0.21  1.0
  C  C9  1  0.13  0.39  0.42  1.0
  C  C10  1  0.72  0.33  0.06  1.0
  C  C11  1  0.88  0.33  0.84  1.0
  C  C12  1  0.34  0.27  0.05  1.0
  C  C13  1  0.08  0.27  0.58  1.0
  C  C14  1  0.67  0.46  0.21  1.0
  C  C15  1  0.94  0.46  0.69  1.0
  C  C16  1  0.7  0.76  0.67  1.0
  C  C17  1  0.9  0.76  0.23  1.0
  C  C18  1  0.31  0.97  0.6  1.0
  C  C19  1  0.11  0.97  0.03  1.0
  C  C20  1  0.33  0.48  0.82  1.0
  C  C21  1  0.28  0.48  0.07  1.0
  C  C22  1  0.68  0.24  0.44  1.0
  C  C23  1  0.74  0.24  0.19  1.0
  Br  Br24  1  0.96  0.47  0.05  1.0
  Br  Br25  1  0.64  0.47  0.85  1.0
  Br  Br26  1  0.05  0.26  0.22  1.0
  Br  Br27  1  0.37  0.26  0.42  1.0
  Br  Br28  1  0.23  0.41  0.1  1.0
  Br  Br29  1  0.38  0.41  0.8  1.0
  Br  Br30  1  0.78  0.31  0.16  1.0
  Br  Br31  1  0.64  0.31  0.47  1.0
  Br  Br32  1  0.25  0.92  0.99  1.0
  Br  Br33  1  0.36  0.92  0.91  1.0
  Br  Br34  1  0.77  0.81  0.28  1.0
  Br  Br35  1  0.65  0.81  0.36  1.0
  Br  Br36  1  0.29  0.16  0.69  1.0
  Br  Br37  1  0.31  0.16  0.21  1.0
  Br  Br38  1  0.72  0.56  0.58  1.0
  Br  Br39  1  0.7  0.56  0.05  1.0
  Br  Br40  1  0.39  0.7  0.65  1.0
  Br  Br41  1  0.21  0.7  0.24  1.0
  Br  Br42  1  0.62  0.02  0.61  1.0
  Br  Br43  1  0.8  0.02  0.02  1.0
  Br  Br44  1  0.88  0.63  0.23  1.0
  Br  Br45  1  0.72  0.63  0.67  1.0
  Br  Br46  1  0.13  0.1  0.04  1.0
  Br  Br47  1  0.29  0.1  0.6  1.0
  N  N48  1  0.92  0.36  0.76  1.0
  N  N49  1  0.5  0.36  0.87  1.0
  N  N50  1  0.09  0.37  0.51  1.0
  N  N51  1  0.52  0.37  0.39  1.0
  N  N52  1  0.43  0.54  0.11  1.0
  N  N53  1  0.17  0.54  0.79  1.0
  N  N54  1  0.58  0.19  0.16  1.0
  N  N55  1  0.84  0.19  0.48  1.0

data_HgC2Br3N
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.73
_cell_length_b   15.52
_cell_length_c   16.83
_cell_angle_alpha   100.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgC2Br3N
_chemical_formula_sum   'Hg8 C16 Br24 N8'
_cell_volume   2241.69
_cell_formula_units_Z   8
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  0.91  1.0  1.0
  Hg  Hg1  1  0.0  0.99  0.61  1.0
  Hg  Hg2  1  0.02  0.45  0.89  1.0
  Hg  Hg3  1  0.07  0.45  0.3  1.0
  Hg  Hg4  1  0.65  0.82  0.71  1.0
  Hg  Hg5  1  0.71  0.82  0.3  1.0
  Hg  Hg6  1  0.72  0.28  0.4  1.0
  Hg  Hg7  1  0.72  0.35  0.01  1.0
  C  C8  1  0.24  0.19  0.74  1.0
  C  C9  1  0.24  0.44  0.68  1.0
  C  C10  1  0.27  0.05  0.34  1.0
  C  C11  1  0.27  0.58  0.08  1.0
  C  C12  1  0.33  0.06  0.72  1.0
  C  C13  1  0.33  0.84  0.88  1.0
  C  C14  1  0.39  0.21  0.29  1.0
  C  C15  1  0.39  0.42  0.13  1.0
  C  C16  1  0.46  0.21  0.67  1.0
  C  C17  1  0.46  0.69  0.94  1.0
  C  C18  1  0.48  0.07  0.28  1.0
  C  C19  1  0.48  0.82  0.33  1.0
  C  C20  1  0.76  0.23  0.9  1.0
  C  C21  1  0.76  0.67  0.7  1.0
  C  C22  1  0.97  0.03  0.11  1.0
  C  C23  1  0.97  0.6  0.31  1.0
  Br  Br24  1  0.02  0.02  0.8  1.0
  Br  Br25  1  0.02  0.61  0.62  1.0
  Br  Br26  1  0.1  0.04  0.13  1.0
  Br  Br27  1  0.1  0.6  0.29  1.0
  Br  Br28  1  0.16  0.21  0.31  1.0
  Br  Br29  1  0.16  0.69  0.29  1.0
  Br  Br30  1  0.26  0.22  0.05  1.0
  Br  Br31  1  0.26  0.42  0.37  1.0
  Br  Br32  1  0.31  0.16  0.78  1.0
  Br  Br33  1  0.31  0.47  0.64  1.0
  Br  Br34  1  0.41  0.1  0.23  1.0
  Br  Br35  1  0.41  0.8  0.38  1.0
  Br  Br36  1  0.47  0.05  0.96  1.0
  Br  Br37  1  0.47  0.85  0.64  1.0
  Br  Br38  1  0.56  0.05  0.7  1.0
  Br  Br39  1  0.56  0.58  0.72  1.0
  Br  Br40  1  0.63  0.23  0.88  1.0
  Br  Br41  1  0.63  0.67  0.72  1.0
  Br  Br42  1  0.7  0.24  0.21  1.0
  Br  Br43  1  0.7  0.65  0.39  1.0
  Br  Br44  1  0.81  0.28  0.77  1.0
  Br  Br45  1  0.81  0.36  0.65  1.0
  Br  Br46  1  0.92  0.91  0.36  1.0
  Br  Br47  1  0.92  0.99  0.25  1.0
  N  N48  1  0.19  0.16  0.58  1.0
  N  N49  1  0.19  0.48  0.84  1.0
  N  N50  1  0.36  0.76  0.92  1.0
  N  N51  1  0.36  0.87  0.5  1.0
  N  N52  1  0.37  0.39  0.52  1.0
  N  N53  1  0.37  0.51  0.09  1.0
  N  N54  1  0.54  0.11  0.43  1.0
  N  N55  1  0.54  0.79  0.17  1.0

Hg Hg Hg Hg Hg Hg Hg Hg C C C C C C C C C C C C C C C C Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br N N N N N N N N