data_[Hg4H20C4S4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0845]
_cell_length_b [8.5402]
_cell_length_c [14.8757]
_cell_angle_alpha [95.1697]
_cell_angle_beta [90.5425]
_cell_angle_gamma [90.4496]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgH5CSBr3]
_chemical_formula_sum '[Hg4 H20 C4 S4 Br12]'
_cell_volume [1022.8141]
_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  0.0469  0.7902  0.2395  1
  Hg  Hg1  1  0.4884  0.3351  0.7488  1
  Hg  Hg2  1  0.5391  0.6931  0.2817  1
  Hg  Hg3  1  0.9829  0.2310  0.7751  1
  H  H4  1  0.0495  0.0978  0.4239  1
  H  H5  1  0.1146  0.2533  0.5069  1
  H  H6  1  0.1510  0.9178  0.8598  1
  H  H7  1  0.1997  0.1965  0.2844  1
  H  H8  1  0.2111  0.6684  0.9431  1
  H  H9  1  0.2755  0.8352  0.0194  1
  H  H10  1  0.3258  0.7699  0.7941  1
  H  H11  1  0.3586  0.1500  0.3821  1
  H  H12  1  0.4276  0.7058  0.9667  1
  H  H13  1  0.5726  0.1223  0.0860  1
  H  H14  1  0.5830  0.7078  0.6009  1
  H  H15  1  0.6432  0.2628  0.1765  1
  H  H16  1  0.6709  0.3291  0.9913  1
  H  H17  1  0.7086  0.6442  0.4855  1
  H  H18  1  0.7614  0.0889  0.1472  1
  H  H19  1  0.8356  0.5327  0.6272  1
  H  H20  1  0.8404  0.1579  0.9813  1
  H  H21  1  0.8696  0.7152  0.6960  1
  H  H22  1  0.9753  0.2966  0.4175  1
  H  H23  1  0.9931  0.6701  0.5975  1
  C  C24  1  0.0790  0.2234  0.4361  1
  C  C25  1  0.3063  0.7591  0.9586  1
  C  C26  1  0.6806  0.1772  0.1212  1
  C  C27  1  0.8710  0.6567  0.6273  1
  S  S28  1  0.2529  0.2747  0.3684  1
  S  S29  1  0.3212  0.8854  0.8674  1
  S  S30  1  0.7257  0.7590  0.5603  1
  S  S31  1  0.8025  0.2839  0.0446  1
  Br  Br32  1  0.0823  0.7692  0.4102  1
  Br  Br33  1  0.1341  0.0546  0.1648  1
  Br  Br34  1  0.2271  0.1106  0.6781  1
  Br  Br35  1  0.2956  0.5745  0.1751  1
  Br  Br36  1  0.3711  0.5954  0.6772  1
  Br  Br37  1  0.4260  0.3340  0.9186  1
  Br  Br38  1  0.5540  0.9623  0.3795  1
  Br  Br39  1  0.6722  0.4685  0.3749  1
  Br  Br40  1  0.7172  0.2139  0.6414  1
  Br  Br41  1  0.7754  0.7083  0.1426  1
  Br  Br42  1  0.8900  0.9752  0.8669  1
  Br  Br43  1  0.9152  0.4896  0.8652  1
]