# generated using pymatgen
data_Fe2CoH36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49838433
_cell_length_b   11.09888923
_cell_length_c   11.34280604
_cell_angle_alpha   90.95042750
_cell_angle_beta   111.12155453
_cell_angle_gamma   89.45401545
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CoH36C36S4(NO8)2
_chemical_formula_sum   'Fe2 Co1 H36 C36 S4 N2 O16'
_cell_volume   997.86185918
_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  0.82055916  0.83563440  0.92791018  1
  Fe  Fe1  1  0.17943472  0.16436968  0.07208321  1
  Co  Co2  1  0.49999761  0.00000150  0.00000090  1
  H  H3  1  0.92362469  0.00930523  0.83084157  1
  H  H4  1  0.07635251  0.99070630  0.16914179  1
  H  H5  1  0.80065762  0.93732231  0.71359540  1
  H  H6  1  0.19933443  0.06267288  0.28639327  1
  H  H7  1  0.66965644  0.53039242  0.07339793  1
  H  H8  1  0.33038218  0.46962502  0.92661040  1
  H  H9  1  0.58723781  0.35886650  0.17619408  1
  H  H10  1  0.41279587  0.64113892  0.82379684  1
  H  H11  1  0.48858492  0.39711748  0.35559535  1
  H  H12  1  0.51142748  0.60287180  0.64438653  1
  H  H13  1  0.47773857  0.60799925  0.43392096  1
  H  H14  1  0.52227605  0.39198373  0.56607984  1
  H  H15  1  0.10870591  0.87120686  0.70345350  1
  H  H16  1  0.89128706  0.12879322  0.29655145  1
  H  H17  1  0.87861095  0.86201620  0.49267239  1
  H  H18  1  0.12138648  0.13798273  0.50732922  1
  H  H19  1  0.94690242  0.83323209  0.29819674  1
  H  H20  1  0.05309933  0.16675761  0.70180833  1
  H  H21  1  0.24709176  0.81473289  0.31550693  1
  H  H22  1  0.75291162  0.18525379  0.68450192  1
  H  H23  1  0.76692795  0.19069274  0.01185954  1
  H  H24  1  0.23305094  0.80931507  0.98813038  1
  H  H25  1  0.90772302  0.71101935  0.70514365  1
  H  H26  1  0.09228492  0.28897445  0.29485176  1
  H  H27  1  0.93491526  0.58130024  0.57087323  1
  H  H28  1  0.06507080  0.41868312  0.42912071  1
  H  H29  1  0.83249615  0.44018027  0.56570090  1
  H  H30  1  0.16749081  0.55980530  0.43430902  1
  H  H31  1  0.05648419  0.44981110  0.63719081  1
  H  H32  1  0.94350278  0.55017425  0.36280937  1
  H  H33  1  0.80729943  0.43331546  0.84889630  1
  H  H34  1  0.19270095  0.56669229  0.15111583  1
  H  H35  1  0.02968406  0.44373658  0.91890675  1
  H  H36  1  0.97031902  0.55626188  0.08109716  1
  H  H37  1  0.93864394  0.34710342  0.78503118  1
  H  H38  1  0.06134008  0.65289454  0.21497496  1
  C  C39  1  0.56206662  0.68642415  0.29465168  1
  C  C40  1  0.43794929  0.31357202  0.70535930  1
  C  C41  1  0.61347538  0.66580135  0.19036518  1
  C  C42  1  0.38654226  0.33420655  0.80964444  1
  C  C43  1  0.62716355  0.54668172  0.15216051  1
  C  C44  1  0.37286831  0.45332974  0.84784604  1
  C  C45  1  0.58186135  0.45046678  0.21050888  1
  C  C46  1  0.41816879  0.54953785  0.78948741  1
  C  C47  1  0.52712858  0.47193869  0.31128930  1
  C  C48  1  0.47289121  0.52805652  0.68870369  1
  C  C49  1  0.51897782  0.58959069  0.35461037  1
  C  C50  1  0.48104048  0.41039913  0.64539289  1
  C  C51  1  0.64960964  0.76563727  0.11701153  1
  C  C52  1  0.35038987  0.23437565  0.88299691  1
  C  C53  1  0.34561321  0.83098005  0.51895587  1
  C  C54  1  0.65438598  0.16901577  0.48105216  1
  C  C55  1  0.30837774  0.84536886  0.63024188  1
  C  C56  1  0.69161601  0.15463290  0.36976391  1
  C  C57  1  0.13866007  0.85638612  0.61852599  1
  C  C58  1  0.86133313  0.14361341  0.38147859  1
  C  C59  1  0.00948772  0.85103783  0.50014723  1
  C  C60  1  0.99050900  0.14895928  0.49985674  1
  C  C61  1  0.04770352  0.83542389  0.39104340  1
  C  C62  1  0.95229644  0.16456884  0.60896259  1
  C  C63  1  0.21587419  0.82493633  0.40037143  1
  C  C64  1  0.78412654  0.17505459  0.59963627  1
  C  C65  1  0.44106387  0.85021191  0.76022105  1
  C  C66  1  0.55893120  0.14979617  0.23978541  1
  C  C67  1  0.81058449  0.11229538  0.97087677  1
  C  C68  1  0.18939542  0.88771490  0.02911528  1
  C  C69  1  0.91121229  0.64282844  0.77590181  1
  C  C70  1  0.08878959  0.35717061  0.22409597  1
  C  C71  1  0.93760182  0.49809982  0.62212403  1
  C  C72  1  0.06238747  0.50188813  0.37787780  1
  C  C73  1  0.92439805  0.43267367  0.82881443  1
  C  C74  1  0.07559853  0.56732723  0.17119206  1
  S  S75  1  0.55282987  0.83409388  0.34882216  1
  S  S76  1  0.44717039  0.16590145  0.65118840  1
  S  S77  1  0.55579832  0.82255525  0.52804889  1
  S  S78  1  0.44419891  0.17743307  0.47195968  1
  N  N79  1  0.92314305  0.52856308  0.74280259  1
  N  N80  1  0.07685551  0.47143421  0.25720010  1
  O  O81  1  0.73970044  0.73993509  0.05154007  1
  O  O82  1  0.26029142  0.26008625  0.94846155  1
  O  O83  1  0.58730847  0.86873911  0.12528418  1
  O  O84  1  0.41268247  0.13126978  0.87473037  1
  O  O85  1  0.59158027  0.82257522  0.77155315  1
  O  O86  1  0.40841547  0.17743997  0.22845048  1
  O  O87  1  0.39259870  0.87616993  0.85167147  1
  O  O88  1  0.60739550  0.12383575  0.14833497  1
  O  O89  1  0.73795075  0.01150223  0.96931075  1
  O  O90  1  0.26203672  0.98850737  0.03068349  1
  O  O91  1  0.92978377  0.12745299  0.92988667  1
  O  O92  1  0.07019519  0.87255714  0.07010536  1
  O  O93  1  0.90418060  0.67140752  0.88181814  1
  O  O94  1  0.09581955  0.32859827  0.11817725  1
  O  O95  1  0.90280000  0.92785894  0.78839660  1
  O  O96  1  0.09719199  0.07214929  0.21159507  1
