# generated using pymatgen
data_FeCo2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50319592
_cell_length_b   11.10946640
_cell_length_c   11.35316527
_cell_angle_alpha   90.95602881
_cell_angle_beta   111.13041588
_cell_angle_gamma   89.46617634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo2H36C36S4(NO8)2
_chemical_formula_sum   'Fe1 Co2 H36 C36 S4 N2 O16'
_cell_volume   1000.23062110
_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
  Co  Co0  1  0.82316434  0.83633938  0.92772514  1
  Co  Co1  1  0.17682148  0.16367316  0.07225711  1
  Fe  Fe2  1  0.50001706  -0.00002586  0.00008812  1
  H  H3  1  0.92276306  0.01022627  0.83076255  1
  H  H4  1  0.07721853  0.98978153  0.16922413  1
  H  H5  1  0.79954980  0.93240180  0.71842115  1
  H  H6  1  0.20044146  0.06759799  0.28156743  1
  H  H7  1  0.67174121  0.52693261  0.07337942  1
  H  H8  1  0.32829754  0.47307837  0.92662939  1
  H  H9  1  0.58599114  0.35685482  0.17476908  1
  H  H10  1  0.41404606  0.64314828  0.82522660  1
  H  H11  1  0.48674929  0.39581488  0.35385178  1
  H  H12  1  0.51326348  0.60417406  0.64613574  1
  H  H13  1  0.47899056  0.60705569  0.43176839  1
  H  H14  1  0.52102161  0.39292827  0.56823333  1
  H  H15  1  0.10746746  0.87167757  0.70166344  1
  H  H16  1  0.89253022  0.12832466  0.29834011  1
  H  H17  1  0.87793083  0.86235306  0.49175812  1
  H  H18  1  0.12206528  0.13764446  0.50824486  1
  H  H19  1  0.94577772  0.83353993  0.29744183  1
  H  H20  1  0.05421917  0.16645041  0.70256154  1
  H  H21  1  0.24570430  0.81479221  0.31512905  1
  H  H22  1  0.75429564  0.18519557  0.68487705  1
  H  H23  1  0.76902613  0.19083615  0.01143036  1
  H  H24  1  0.23095471  0.80917616  0.98856402  1
  H  H25  1  0.90831184  0.71099362  0.70588493  1
  H  H26  1  0.09169451  0.28900076  0.29411121  1
  H  H27  1  0.93611159  0.58064053  0.57204822  1
  H  H28  1  0.06387323  0.41934599  0.42794860  1
  H  H29  1  0.83272304  0.44014663  0.56772651  1
  H  H30  1  0.16726384  0.55984201  0.43228079  1
  H  H31  1  0.05631058  0.44921310  0.63931491  1
  H  H32  1  0.94367790  0.55077552  0.36068575  1
  H  H33  1  0.80790695  0.43234655  0.85014646  1
  H  H34  1  0.19209927  0.56766361  0.14987209  1
  H  H35  1  0.03106363  0.44236070  0.91952948  1
  H  H36  1  0.96894247  0.55763593  0.08047292  1
  H  H37  1  0.93816875  0.34785489  0.78459439  1
  H  H38  1  0.06181365  0.65214308  0.21541170  1
  C  C39  1  0.56560172  0.68506364  0.29343408  1
  C  C40  1  0.43440741  0.31493244  0.70657349  1
  C  C41  1  0.61691791  0.66374027  0.18947653  1
  C  C42  1  0.38310091  0.33625719  0.81053319  1
  C  C43  1  0.62792058  0.54423820  0.15127221  1
  C  C44  1  0.37210750  0.45576417  0.84873270  1
  C  C45  1  0.58115554  0.44838679  0.20926918  1
  C  C46  1  0.41887064  0.55161184  0.79072864  1
  C  C47  1  0.52634029  0.47041516  0.30984194  1
  C  C48  1  0.47367454  0.52957709  0.69015160  1
  C  C49  1  0.52055650  0.58825496  0.35289854  1
  C  C50  1  0.47945402  0.41173588  0.64710090  1
  C  C51  1  0.65605838  0.76382719  0.11717243  1
  C  C52  1  0.34396242  0.23616352  0.88284509  1
  C  C53  1  0.34522071  0.83113085  0.51901343  1
  C  C54  1  0.65477849  0.16886226  0.48099051  1
  C  C55  1  0.30867303  0.84449566  0.63040605  1
  C  C56  1  0.69132322  0.15550633  0.36959441  1
  C  C57  1  0.13852389  0.85688481  0.61742484  1
  C  C58  1  0.86147318  0.14311507  0.38257799  1
  C  C59  1  0.00894193  0.85199016  0.49917288  1
  C  C60  1  0.99105467  0.14800674  0.50083036  1
  C  C61  1  0.04695238  0.83626069  0.39013456  1
  C  C62  1  0.95304534  0.16373285  0.60986943  1
  C  C63  1  0.21503402  0.82573938  0.40006596  1
  C  C64  1  0.78496412  0.17425136  0.59993870  1
  C  C65  1  0.44022969  0.84694222  0.76231120  1
  C  C66  1  0.55977199  0.15307855  0.23768676  1
  C  C67  1  0.81477289  0.11264024  0.97163675  1
  C  C68  1  0.18518997  0.88737423  0.02833776  1
  C  C69  1  0.91129744  0.64372567  0.77707067  1
  C  C70  1  0.08870388  0.35627309  0.22292858  1
  C  C71  1  0.93788374  0.49812838  0.62401336  1
  C  C72  1  0.06210587  0.50186090  0.37598863  1
  C  C73  1  0.92473195  0.43286395  0.82970699  1
  C  C74  1  0.07526584  0.56713678  0.17030008  1
  S  S75  1  0.55735521  0.83116211  0.35040902  1
  S  S76  1  0.44264486  0.16883020  0.64960913  1
  S  S77  1  0.55561809  0.82101763  0.53093440  1
  S  S78  1  0.44438267  0.17896977  0.46907909  1
  N  N79  1  0.92324784  0.52930000  0.74438354  1
  N  N80  1  0.07674893  0.47069701  0.25561957  1
  O  O81  1  0.74449386  0.73782963  0.05076872  1
  O  O82  1  0.25550765  0.26218289  0.94923360  1
  O  O83  1  0.59731590  0.86784450  0.12752717  1
  O  O84  1  0.40272024  0.13214949  0.87252457  1
  O  O85  1  0.59239005  0.82194508  0.77560490  1
  O  O86  1  0.40760524  0.17804429  0.22439506  1
  O  O87  1  0.38805683  0.86858411  0.85239982  1
  O  O88  1  0.61195174  0.13149912  0.14758540  1
  O  O89  1  0.74342350  0.01123281  0.96920775  1
  O  O90  1  0.25648219  0.98879534  0.03069537  1
  O  O91  1  0.93423113  0.12931197  0.93114066  1
  O  O92  1  0.06575605  0.87069990  0.06885661  1
  O  O93  1  0.90405294  0.67369983  0.88261481  1
  O  O94  1  0.09594590  0.32630652  0.11738200  1
  O  O95  1  0.90487357  0.92744648  0.79141684  1
  O  O96  1  0.09511642  0.07255936  0.20857430  1
