data_Hg2H3C4Br5N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   17.32
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   118.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2H3C4Br5N2
_chemical_formula_sum   'Hg4 H6 C8 Br10 N4'
_cell_volume   644.13
_cell_formula_units_Z   2
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  0.66  0.7  0.8  1.0
  Hg  Hg1  1  0.59  0.36  0.0  1.0
  Hg  Hg2  1  0.66  0.96  0.8  1.0
  Hg  Hg3  1  0.59  0.62  0.0  1.0
  H  H4  1  0.64  0.33  0.5  1.0
  H  H5  1  0.61  0.99  0.31  1.0
  H  H6  1  0.86  0.5  0.23  1.0
  H  H7  1  0.4  0.16  0.57  1.0
  H  H8  1  0.86  0.16  0.23  1.0
  H  H9  1  0.4  0.82  0.57  1.0
  C  C10  1  0.66  0.33  0.59  1.0
  C  C11  1  0.59  0.99  0.22  1.0
  C  C12  1  0.85  0.53  0.74  1.0
  C  C13  1  0.4  0.19  0.06  1.0
  C  C14  1  0.85  0.13  0.74  1.0
  C  C15  1  0.4  0.79  0.06  1.0
  C  C16  1  0.86  0.33  0.46  1.0
  C  C17  1  0.39  0.99  0.35  1.0
  Br  Br18  1  0.66  0.57  0.56  1.0
  Br  Br19  1  0.6  0.23  0.24  1.0
  Br  Br20  1  0.66  0.09  0.56  1.0
  Br  Br21  1  0.6  0.75  0.24  1.0
  Br  Br22  1  0.8  0.16  0.06  1.0
  Br  Br23  1  0.45  0.5  0.75  1.0
  Br  Br24  1  0.8  0.81  0.06  1.0
  Br  Br25  1  0.45  0.16  0.75  1.0
  Br  Br26  1  0.48  0.33  0.34  1.0
  Br  Br27  1  0.78  0.99  0.46  1.0
  N  N28  1  0.83  0.51  0.4  1.0
  N  N29  1  0.43  0.17  0.4  1.0
  N  N30  1  0.83  0.15  0.4  1.0
  N  N31  1  0.43  0.81  0.4  1.0

data_Hg2H3C4Br5N2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.41
_cell_length_b   6.61
_cell_length_c   17.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.5
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hg2H3C4Br5N2
_chemical_formula_sum   'Hg4 H6 C8 Br10 N4'
_cell_volume   644.13
_cell_formula_units_Z   2
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  0.04  0.9  0.3  1.0
  Hg  Hg1  2  0.04  0.9  0.04  1.0
  H  H2  2  0.01  0.59  0.67  1.0
  H  H3  2  0.23  0.33  0.84  1.0
  H  H4  2  0.23  0.33  0.5  1.0
  C  C5  2  0.04  0.68  0.67  1.0
  C  C6  2  0.22  0.84  0.87  1.0
  C  C7  2  0.22  0.84  0.47  1.0
  C  C8  2  0.24  0.56  0.67  1.0
  Br  Br9  2  0.03  0.66  0.91  1.0
  Br  Br10  2  0.03  0.66  0.43  1.0
  Br  Br11  2  0.15  0.56  0.33  1.0
  Br  Br12  2  0.18  0.16  0.5  1.0
  Br  Br13  2  0.18  0.16  0.16  1.0
  N  N14  2  0.2  0.5  0.85  1.0
  N  N15  2  0.2  0.5  0.49  1.0

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