data_[H20Au4C4S4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
  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 [7.3062]
_cell_length_b [10.2234]
_cell_length_c [14.2743]
_cell_angle_alpha [84.3915]
_cell_angle_beta [85.3003]
_cell_angle_gamma [85.4884]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H5AuCSBr3]
_chemical_formula_sum '[H20 Au4 C4 S4 Br12]'
_cell_volume [1054.8432]
_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
[
  H  H0  1  0.1138  0.7485  0.5203  1
  H  H1  1  0.1763  0.2134  0.0717  1
  H  H2  1  0.1874  0.5923  0.4770  1
  H  H3  1  0.1907  0.8926  0.3582  1
  H  H4  1  0.2122  0.7281  0.2895  1
  H  H5  1  0.2775  0.4079  0.1659  1
  H  H6  1  0.2911  0.3685  0.9942  1
  H  H7  1  0.3964  0.2551  0.2101  1
  H  H8  1  0.5222  0.3762  0.1386  1
  H  H9  1  0.5446  0.2403  0.6060  1
  H  H10  1  0.5447  0.7068  0.9825  1
  H  H11  1  0.6332  0.8806  0.8443  1
  H  H12  1  0.6458  0.6940  0.8040  1
  H  H13  1  0.7160  0.3271  0.6538  1
  H  H14  1  0.7215  0.1506  0.6736  1
  H  H15  1  0.7515  0.3147  0.4589  1
  H  H16  1  0.7517  0.7702  0.0157  1
  H  H17  1  0.7598  0.6054  0.9817  1
  H  H18  1  0.7791  0.1162  0.4841  1
  H  H19  1  0.9903  0.6882  0.4303  1
  Au  Au20  1  0.2060  0.4790  0.7776  1
  Au  Au21  1  0.2142  0.9803  0.7464  1
  Au  Au22  1  0.7936  0.0398  0.2415  1
  Au  Au23  1  0.8258  0.5610  0.2727  1
  C  C24  1  0.1247  0.6914  0.4585  1
  C  C25  1  0.3891  0.3328  0.1519  1
  C  C26  1  0.6875  0.2364  0.6243  1
  C  C27  1  0.6946  0.7054  0.9704  1
  S  S28  1  0.2830  0.7703  0.3705  1
  S  S29  1  0.3534  0.2536  0.0473  1
  S  S30  1  0.7597  0.7654  0.8496  1
  S  S31  1  0.8453  0.2223  0.5207  1
  Br  Br32  1  0.0637  0.1214  0.3057  1
  Br  Br33  1  0.0713  0.6689  0.1775  1
  Br  Br34  1  0.1705  0.3805  0.6302  1
  Br  Br35  1  0.2359  0.5753  0.9284  1
  Br  Br36  1  0.4391  0.0406  0.8483  1
  Br  Br37  1  0.4733  0.5934  0.7004  1
  Br  Br38  1  0.5295  0.9518  0.1774  1
  Br  Br39  1  0.5781  0.4545  0.3664  1
  Br  Br40  1  0.6941  0.9457  0.4026  1
  Br  Br41  1  0.8825  0.1441  0.0817  1
  Br  Br42  1  0.9405  0.3632  0.8542  1
  Br  Br43  1  0.9862  0.9221  0.6464  1
]