data_[Bi2H12C6S12N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8336]
_cell_length_b [8.3269]
_cell_length_c [12.4751]
_cell_angle_alpha [103.4439]
_cell_angle_beta [95.5023]
_cell_angle_gamma [90.5040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiH6C3(S2N)3]
_chemical_formula_sum '[Bi2 H12 C6 S12 N6]'
_cell_volume [586.3660]
_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  2  0.0489  0.6401  0.1899  1
  H  H1  2  0.0740  0.2145  0.4361  1
  H  H2  2  0.0898  0.8770  0.8385  1
  H  H3  2  0.3240  0.1435  0.5015  1
  H  H4  2  0.3425  0.9673  0.9151  1
  H  H5  2  0.3459  0.2845  0.2348  1
  H  H6  2  0.4654  0.7579  0.6578  1
  C  C7  2  0.1351  0.9676  0.3828  1
  C  C8  2  0.1523  0.8259  0.9920  1
  C  C9  2  0.3454  0.5851  0.7342  1
  S  S10  2  0.0817  0.5577  0.6583  1
  S  S11  2  0.0997  0.2926  0.0232  1
  S  S12  2  0.1200  0.0702  0.7029  1
  S  S13  2  0.3163  0.8105  0.3913  1
  S  S14  2  0.3332  0.8640  0.1114  1
  S  S15  2  0.4149  0.4801  0.8354  1
  N  N16  2  0.1847  0.1213  0.4421  1
  N  N17  2  0.1996  0.8914  0.9091  1
  N  N18  2  0.4958  0.3112  0.2858  1
]