data_BiH6C3(S2N)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   8.33
_cell_length_c   12.48
_cell_angle_alpha   103.44
_cell_angle_beta   95.5
_cell_angle_gamma   90.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiH6C3(S2N)3
_chemical_formula_sum   'Bi2 H12 C6 S12 N6'
_cell_volume   586.37
_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
  Bi  Bi0  1  0.01  0.78  0.29  1.0
  Bi  Bi1  1  0.55  0.64  0.78  1.0
  H  H8  1  0.73  0.02  0.03  1.0
  H  H9  1  0.11  0.55  0.95  1.0
  H  H10  1  0.72  0.68  0.84  1.0
  H  H11  1  0.69  0.02  0.13  1.0
  H  H12  1  0.89  0.52  0.26  1.0
  H  H13  1  0.28  0.68  0.02  1.0
  H  H14  1  0.28  0.73  0.05  1.0
  H  H15  1  0.67  0.9  0.81  1.0
  H  H16  1  0.87  0.4  0.94  1.0
  H  H17  1  0.85  0.73  0.24  1.0
  H  H18  1  0.46  0.86  0.12  1.0
  H  H19  1  0.83  0.39  0.05  1.0
  C  C2  1  0.92  0.43  0.1  1.0
  C  C3  1  0.47  0.68  0.21  1.0
  C  C4  1  0.26  0.94  0.62  1.0
  C  C5  1  0.3  0.47  0.45  1.0
  C  C6  1  0.09  0.73  0.86  1.0
  C  C7  1  0.64  0.99  0.98  1.0
  S  S26  1  0.53  0.37  0.28  1.0
  S  S27  1  0.75  0.87  0.34  1.0
  S  S28  1  0.18  0.85  0.99  1.0
  S  S29  1  0.71  0.88  0.59  1.0
  S  S30  1  0.92  0.69  0.12  1.0
  S  S31  1  0.32  0.61  0.72  1.0
  S  S32  1  0.25  0.81  0.35  1.0
  S  S33  1  0.65  0.73  0.95  1.0
  S  S34  1  0.85  0.54  0.49  1.0
  S  S35  1  0.39  0.57  0.08  1.0
  S  S36  1  0.82  0.55  0.73  1.0
  S  S37  1  0.03  0.05  0.79  1.0
  N  N20  1  0.55  0.64  0.1  1.0
  N  N21  1  0.53  0.76  0.45  1.0
  N  N22  1  0.54  0.72  0.34  1.0
  N  N23  1  0.02  0.69  0.73  1.0
  N  N24  1  0.04  0.66  0.62  1.0
  N  N25  1  0.01  0.78  0.97  1.0

data_BiH6C3(S2N)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.83
_cell_length_b   8.33
_cell_length_c   12.48
_cell_angle_alpha   103.44
_cell_angle_beta   95.5
_cell_angle_gamma   90.5
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BiH6C3(S2N)3
_chemical_formula_sum   'Bi2 H12 C6 S12 N6'
_cell_volume   586.37
_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
  Bi  Bi0  2  0.27  0.43  0.74  1.0
  H  H1  2  0.0  0.47  0.98  1.0
  H  H2  2  0.17  0.65  0.09  1.0
  H  H3  2  0.39  0.69  0.77  1.0
  H  H4  2  0.41  0.81  0.1  1.0
  H  H5  2  0.43  0.48  0.8  1.0
  H  H6  2  0.45  0.82  0.99  1.0
  C  C7  2  0.02  0.27  0.41  1.0
  C  C8  2  0.19  0.47  0.17  1.0
  C  C9  2  0.36  0.78  0.94  1.0
  S  S10  2  0.04  0.4  0.69  1.0
  S  S11  2  0.1  0.36  0.05  1.0
  S  S12  2  0.25  0.16  0.24  1.0
  S  S13  2  0.37  0.52  0.91  1.0
  S  S14  2  0.43  0.67  0.55  1.0
  S  S15  2  0.47  0.66  0.31  1.0
  N  N16  2  0.25  0.55  0.41  1.0
  N  N17  2  0.26  0.51  0.3  1.0
  N  N18  2  0.27  0.43  0.06  1.0

Bi Bi H H H H H H H H H H H H C C C C C C S S S S S S S S S S S S N N N N N N