# generated using pymatgen
data_Fe2H26C36S(N2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.10595332
_cell_length_b   11.28298104
_cell_length_c   13.27613912
_cell_angle_alpha   107.39442743
_cell_angle_beta   107.77554293
_cell_angle_gamma   90.01252255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2H26C36S(N2O5)2
_chemical_formula_sum   'Fe2 H26 C36 S1 N4 O10'
_cell_volume   1097.77696429
_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  0.86400776  0.07465701  0.62475969  1
  Fe  Fe1  1  0.23930936  0.92538313  0.37528344  1
  H  H2  1  0.69310876  0.78990101  0.94929530  1
  H  H3  1  0.74371545  0.21000471  0.05065396  1
  H  H4  1  0.42883262  0.69234153  0.78191602  1
  H  H5  1  0.64684960  0.30749789  0.21802861  1
  H  H6  1  0.33566326  0.79208312  0.63250488  1
  H  H7  1  0.70318836  0.20777686  0.36745689  1
  H  H8  1  0.69049178  0.80839429  0.45657274  1
  H  H9  1  0.23379199  0.19162772  0.54342053  1
  H  H10  1  0.66969179  0.59232454  0.46338731  1
  H  H11  1  0.20622660  0.40767992  0.53658853  1
  H  H12  1  0.05162190  0.71935752  0.79313259  1
  H  H13  1  0.25873581  0.28070623  0.20694249  1
  H  H14  1  0.05137715  0.93155140  0.77686112  1
  H  H15  1  0.27471681  0.06853151  0.22323529  1
  H  H16  1  0.10696236  0.31299883  0.74833338  1
  H  H17  1  0.35868384  0.68708004  0.25165940  1
  H  H18  1  0.12202003  0.53328050  0.74901960  1
  H  H19  1  0.37306327  0.46681067  0.25098871  1
  H  H20  1  0.59060614  0.45711990  0.52584615  1
  H  H21  1  0.06488821  0.54286950  0.47417881  1
  H  H22  1  0.59580379  0.23992370  0.53413495  1
  H  H23  1  0.06179789  0.76005596  0.46586986  1
  H  H24  1  0.20535486  0.03802126  0.62362145  1
  H  H25  1  0.58177559  0.96205208  0.37641564  1
  H  H26  1  0.20348955  0.10106040  0.74732960  1
  H  H27  1  0.45613875  0.89907340  0.25269937  1
  C  C28  1  0.53950549  0.94456400  0.71430047  1
  C  C29  1  0.82520857  0.05534370  0.28565925  1
  C  C30  1  0.68118378  0.00223524  0.80944305  1
  C  C31  1  0.87174819  0.99770923  0.19052444  1
  C  C32  1  0.73636229  0.94097600  0.88943167  1
  C  C33  1  0.84690235  0.05896909  0.11053283  1
  C  C34  1  0.64665209  0.83118936  0.88210552  1
  C  C35  1  0.76448428  0.16871555  0.11784653  1
  C  C36  1  0.50061253  0.77825858  0.78990920  1
  C  C37  1  0.71065667  0.22161241  0.21004144  1
  C  C38  1  0.44747697  0.83465532  0.70651325  1
  C  C39  1  0.74095546  0.16522017  0.29344179  1
  C  C40  1  0.48644861  0.99527307  0.61774545  1
  C  C41  1  0.86874288  0.00465412  0.38222681  1
  C  C42  1  0.77709150  0.12883165  0.83199535  1
  C  C43  1  0.94514248  0.87115259  0.16798131  1
  C  C44  1  0.76977111  0.78552341  0.52942343  1
  C  C45  1  0.24029843  0.21450983  0.47058775  1
  C  C46  1  0.75623477  0.66512113  0.53411845  1
  C  C47  1  0.22209164  0.33490329  0.46587740  1
  C  C48  1  0.86218224  0.63772610  0.62848350  1
  C  C49  1  0.23375895  0.36231293  0.37153255  1
  C  C50  1  0.97491139  0.73475288  0.71578737  1
  C  C51  1  0.25928182  0.26530897  0.28427260  1
  C  C52  1  0.97418736  0.85375968  0.70679210  1
  C  C53  1  0.26754040  0.14630819  0.29328198  1
  C  C54  1  0.99609390  0.34788237  0.69925428  1
  C  C55  1  0.29690420  0.65217316  0.30073936  1
  C  C56  1  0.00272330  0.47116920  0.70114581  1
  C  C57  1  0.30164295  0.52889128  0.29885596  1
  C  C58  1  0.85783976  0.51161439  0.63456561  1
  C  C59  1  0.22334450  0.48841634  0.36543638  1
  C  C60  1  0.70885870  0.42693761  0.57287353  1
  C  C61  1  0.13608256  0.57306481  0.42713197  1
  C  C62  1  0.71083308  0.30654426  0.57876261  1
  C  C63  1  0.13217357  0.69345473  0.42123804  1
  S  S64  1  0.93067102  0.00000657  0.99999206  1
  N  N65  1  0.87686928  0.87844725  0.61432227  1
  N  N66  1  0.26259036  0.12160799  0.38572927  1
  N  N67  1  0.85414757  0.26656391  0.63662504  1
  N  N68  1  0.21760821  0.73345893  0.36336867  1
  O  O69  1  0.59149924  0.06369953  0.60118434  1
  O  O70  1  -0.00970351  0.93621127  0.39876062  1
  O  O71  1  0.32726090  0.96353123  0.55243804  1
  O  O72  1  0.77499379  0.03646769  0.44759980  1
  O  O73  1  0.90836498  0.12367720  0.79477872  1
  O  O74  1  0.11363695  0.87637975  0.20525488  1
  O  O75  1  0.72553746  0.22337277  0.88459799  1
  O  O76  1  0.84100865  0.77657463  0.11532720  1
  O  O77  1  0.14211304  0.09513619  0.67022497  1
  O  O78  1  0.47187720  0.90496823  0.32979837  1
