[CIF]
data_FeH16PdC20(SN6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02519162
_cell_length_b   7.50913362
_cell_length_c   12.38228904
_cell_angle_alpha   100.88023574
_cell_angle_beta   100.55030827
_cell_angle_gamma   93.01133441
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH16PdC20(SN6)2
_chemical_formula_sum   'Fe1 H16 Pd1 C20 S2 N12'
_cell_volume   628.04645650
_cell_formula_units_Z   1
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
  Fe  Fe0  1  2.08128865  2.59184512  5.96188061  1
  H  H1  1  -0.42646796  -1.13177502  11.43895708  1
  H  H2  1  4.75704697  6.19221208  0.48717427  1
  H  H3  1  1.87523323  0.04511372  3.90666476  1
  H  H4  1  2.39628174  5.07513950  8.03072625  1
  H  H5  1  2.23897591  2.96238705  0.85153893  1
  H  H6  1  2.18698764  2.09694382  11.04146200  1
  H  H7  1  -1.08566307  5.37846276  9.00601753  1
  H  H8  1  5.40660298  -0.31813657  2.93134995  1
  H  H9  1  -1.38645888  3.06246234  7.79124839  1
  H  H10  1  5.69055848  1.99742330  4.14816580  1
  H  H11  1  5.14413041  0.52840512  8.43628076  1
  H  H12  1  -0.79998212  4.54366704  3.49128635  1
  H  H13  1  -1.94694762  0.08628133  10.15719826  1
  H  H14  1  6.31413554  4.96524437  1.76730489  1
  H  H15  1  -0.36901042  0.25270029  9.31837734  1
  H  H16  1  4.72557598  4.81044421  2.58776117  1
  Pd  Pd17  1  -1.42518706  6.15402169  5.94357045  1
  C  C18  1  4.56752857  0.00366261  6.03589606  1
  C  C19  1  0.00876531  4.78142538  5.86223764  1
  C  C20  1  0.20667102  0.18256041  6.13585308  1
  C  C21  1  4.26129970  4.72105595  5.76992024  1
  C  C22  1  -0.46606058  -2.14564048  11.85515755  1
  C  C23  1  4.83163800  7.20599223  0.07516231  1
  C  C24  1  1.97798496  0.99825607  3.40346280  1
  C  C25  1  2.31334201  4.11232914  8.51972347  1
  C  C26  1  2.15786986  2.49902380  1.82550545  1
  C  C27  1  2.20648286  2.58125663  10.07440902  1
  C  C28  1  -1.02530298  4.30087887  10.90593091  1
  C  C29  1  5.39625764  0.75482617  1.02815716  1
  C  C30  1  -1.12965556  4.42073330  9.52378482  1
  C  C31  1  5.46990500  0.63815344  2.41256606  1
  C  C32  1  -1.31996786  2.10825061  9.74107152  1
  C  C33  1  5.67744804  2.94893029  2.19330147  1
  C  C34  1  -1.29617575  3.18063123  8.86906414  1
  C  C35  1  5.62741919  1.87929707  3.06828576  1
  C  C36  1  -1.38962362  0.66157752  9.40602248  1
  C  C37  1  5.74607897  4.39818571  2.51669778  1
  S  S38  1  -1.15613254  2.63544435  11.38158110  1
  S  S39  1  5.54736493  2.41837996  0.55103416  1
  N  N40  1  0.85096494  1.16088697  6.16580971  1
  N  N41  1  3.44244681  3.88401384  5.75556133  1
  N  N42  1  3.77650839  0.86056362  6.11292247  1
  N  N43  1  0.78457694  3.90159956  5.83352140  1
  N  N44  1  2.08281935  2.19444266  3.96075373  1
  N  N45  1  2.16943251  2.92741484  7.94514093  1
  N  N46  1  1.88354100  0.06237091  1.20475719  1
  N  N47  1  2.50307464  5.00761509  10.72624632  1
  N  N48  1  2.20359335  3.14629928  2.97047920  1
  N  N49  1  2.09725802  1.95641652  8.92143407  1
  N  N50  1  2.01299702  1.14474686  2.04732319  1
  N  N51  1  2.34451552  3.93946785  9.87256993  1
[/CIF]
