data_HgC4Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   18.99
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   93.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgC4Br3N
_chemical_formula_sum   'Hg4 C16 Br12 N4'
_cell_volume   1385.53
_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  0.16  0.81  0.54  1.0
  Hg  Hg1  1  0.8  0.31  0.11  1.0
  Hg  Hg2  1  0.25  0.1  0.81  1.0
  Hg  Hg3  1  0.71  0.6  0.85  1.0
  C  C4  1  0.29  0.25  0.06  1.0
  C  C5  1  0.67  0.76  0.59  1.0
  C  C6  1  0.65  0.34  0.08  1.0
  C  C7  1  0.31  0.84  0.57  1.0
  C  C8  1  0.6  0.99  0.07  1.0
  C  C9  1  0.36  0.49  0.58  1.0
  C  C10  1  0.97  0.16  0.05  1.0
  C  C11  1  0.99  0.66  0.6  1.0
  C  C12  1  0.7  0.64  0.53  1.0
  C  C13  1  0.26  0.14  0.13  1.0
  C  C14  1  0.26  0.07  0.86  1.0
  C  C15  1  0.7  0.57  0.79  1.0
  C  C16  1  0.53  0.66  0.35  1.0
  C  C17  1  0.43  0.15  0.31  1.0
  C  C18  1  0.29  0.68  0.15  1.0
  C  C19  1  0.68  0.17  0.51  1.0
  Br  Br20  1  0.8  0.41  0.7  1.0
  Br  Br21  1  0.16  0.91  0.95  1.0
  Br  Br22  1  0.24  0.03  0.01  1.0
  Br  Br23  1  0.72  0.53  0.65  1.0
  Br  Br24  1  0.94  0.23  0.99  1.0
  Br  Br25  1  0.02  0.73  0.67  1.0
  Br  Br26  1  0.27  0.91  0.47  1.0
  Br  Br27  1  0.69  0.41  0.19  1.0
  Br  Br28  1  0.45  0.18  0.57  1.0
  Br  Br29  1  0.51  0.68  0.08  1.0
  Br  Br30  1  0.6  0.24  0.31  1.0
  Br  Br31  1  0.36  0.74  0.35  1.0
  N  N32  1  0.16  0.94  0.1  1.0
  N  N33  1  0.8  0.44  0.55  1.0
  N  N34  1  0.48  0.89  0.68  1.0
  N  N35  1  0.48  0.39  0.97  1.0

data_HgC4Br3N
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.43
_cell_length_b   8.67
_cell_length_c   18.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgC4Br3N
_chemical_formula_sum   'Hg4 C16 Br12 N4'
_cell_volume   1385.53
_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  0.2  0.89  0.69  1.0
  Hg  Hg1  1  0.29  0.15  0.4  1.0
  Hg  Hg2  1  0.75  0.19  0.9  1.0
  Hg  Hg3  1  0.84  0.46  0.19  1.0
  C  C4  1  0.01  0.4  0.34  1.0
  C  C5  1  0.03  0.95  0.84  1.0
  C  C6  1  0.3  0.47  0.36  1.0
  C  C7  1  0.3  0.21  0.43  1.0
  C  C8  1  0.32  0.49  0.83  1.0
  C  C9  1  0.33  0.41  0.24  1.0
  C  C10  1  0.35  0.92  0.66  1.0
  C  C11  1  0.4  0.93  0.01  1.0
  C  C12  1  0.47  0.65  0.34  1.0
  C  C13  1  0.57  0.69  0.85  1.0
  C  C14  1  0.64  0.42  0.51  1.0
  C  C15  1  0.69  0.43  0.16  1.0
  C  C16  1  0.71  0.94  0.75  1.0
  C  C17  1  0.71  0.85  0.32  1.0
  C  C18  1  0.74  0.14  0.93  1.0
  C  C19  1  0.74  0.87  0.86  1.0
  Br  Br20  1  0.06  0.01  0.77  1.0
  Br  Br21  1  0.2  0.3  0.59  1.0
  Br  Br22  1  0.28  0.35  0.47  1.0
  Br  Br23  1  0.31  0.81  0.59  1.0
  Br  Br24  1  0.4  0.69  0.76  1.0
  Br  Br25  1  0.49  0.92  0.32  1.0
  Br  Br26  1  0.55  0.43  0.82  1.0
  Br  Br27  1  0.64  0.65  0.26  1.0
  Br  Br28  1  0.73  0.53  0.09  1.0
  Br  Br29  1  0.76  0.99  0.97  1.0
  Br  Br30  1  0.84  0.05  0.09  1.0
  Br  Br31  1  0.98  0.33  0.27  1.0
  N  N32  1  0.2  0.45  0.56  1.0
  N  N33  1  0.52  0.32  0.11  1.0
  N  N34  1  0.52  0.03  0.61  1.0
  N  N35  1  0.84  0.9  0.06  1.0

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 N N N N
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 N N N N 0 7 o o o 1 6 o o o 2 14 o o o 2 8 o - + 3 15 o o o 3 9 o o o 4 13 o o o 5 12 o o o 6 27 o o o 6 35 o o - 7 26 o o o 7 34 o o o 8 34 o o - 8 21 o o - 8 32 o o o 8 22 o + o 8 14 o + - 8 17 o + o 8 13 o + o 9 33 o o o 9 35 o o o 9 20 o o o 9 16 o o o 9 12 o o o 9 23 o o o 9 15 o o o 10 24 o o - 10 13 + o o 11 25 + o o 11 12 o o o 12 16 o o o 12 23 o o o 13 22 o o o 13 14 o o - 13 17 o o o 14 22 o o + 15 23 o o o 16 29 o o o 16 31 o o o 17 30 o o o 17 28 o o o 18 29 o o o 18 31 o o o 19 30 o o o 19 28 o o o 20 33 o o o 21 32 o o + 