# generated using pymatgen
data_Fe3H27C36N4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.82445040
_cell_length_b   17.82452658
_cell_length_c   26.53620250
_cell_angle_alpha   90.00010816
_cell_angle_beta   90.00054516
_cell_angle_gamma   120.00019613
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3H27C36N4O9
_chemical_formula_sum   'Fe12 H108 C144 N16 O36'
_cell_volume   7301.34209779
_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
  Fe  Fe0  1  0.12817464  0.00047684  0.53955814  1
  Fe  Fe1  1  0.99952122  0.12769108  0.53956304  1
  Fe  Fe2  1  0.87230300  0.87181949  0.53955942  1
  Fe  Fe3  1  0.87230939  0.00048255  0.03956421  1
  Fe  Fe4  1  0.99951531  0.87182506  0.03956482  1
  Fe  Fe5  1  0.12816900  0.12769044  0.03956652  1
  Fe  Fe6  1  0.00048333  0.12817334  0.96043144  1
  Fe  Fe7  1  0.12769560  0.99952064  0.96043665  1
  Fe  Fe8  1  0.87182365  0.87230926  0.96043429  1
  Fe  Fe9  1  0.00047788  0.87229921  0.46043541  1
  Fe  Fe10  1  0.87182594  0.99951871  0.46043039  1
  Fe  Fe11  1  0.12769616  0.12817348  0.46043085  1
  H  H12  1  0.00081891  0.84919478  0.55797085  1
  H  H13  1  0.15081166  0.15162253  0.55796444  1
  H  H14  1  0.84837507  0.99917559  0.55796541  1
  H  H15  1  0.00081330  0.15162442  0.05796482  1
  H  H16  1  0.84837863  0.84919586  0.05797176  1
  H  H17  1  0.15079413  0.99917126  0.05797451  1
  H  H18  1  0.84919769  0.00081406  0.94202745  1
  H  H19  1  0.15163079  0.15080007  0.94203116  1
  H  H20  1  0.99918306  0.84838097  0.94202309  1
  H  H21  1  0.15161923  0.00081153  0.44202133  1
  H  H22  1  0.84919750  0.84837664  0.44202057  1
  H  H23  1  0.99918274  0.15080459  0.44202587  1
  H  H24  1  0.11059687  0.70794778  0.44661194  1
  H  H25  1  0.29205918  0.40265254  0.44661648  1
  H  H26  1  0.59734181  0.88939896  0.44660840  1
  H  H27  1  0.88958551  0.29252472  0.94672521  1
  H  H28  1  0.70747549  0.59705696  0.94672246  1
  H  H29  1  0.40293539  0.11042101  0.94673046  1
  H  H30  1  0.70795658  0.11060058  0.05338977  1
  H  H31  1  0.40266327  0.29205934  0.05339991  1
  H  H32  1  0.88939332  0.59735358  0.05339531  1
  H  H33  1  0.29252108  0.88957833  0.55327746  1
  H  H34  1  0.59706075  0.70747994  0.55327391  1
  H  H35  1  0.11041816  0.40294177  0.55327567  1
  H  H36  1  0.88940882  0.29205145  0.55337883  1
  H  H37  1  0.70794800  0.59734647  0.55338104  1
  H  H38  1  0.40264386  0.11059468  0.55337883  1
  H  H39  1  0.11042583  0.70748043  0.05328946  1
  H  H40  1  0.29252279  0.40294200  0.05328850  1
  H  H41  1  0.59705345  0.88957843  0.05329308  1
  H  H42  1  0.29204579  0.88939606  0.94661799  1
  H  H43  1  0.59736270  0.70795718  0.94662861  1
  H  H44  1  0.11059487  0.40264458  0.94662374  1
  H  H45  1  0.70746932  0.11041425  0.44671871  1
  H  H46  1  0.40295128  0.29252846  0.44671586  1
  H  H47  1  0.88957369  0.59705192  0.44671365  1
  H  H48  1  0.18968184  0.62514851  0.44713211  1
  H  H49  1  0.37484843  0.56453045  0.44713204  1
  H  H50  1  0.43546317  0.81030917  0.44712689  1
  H  H51  1  0.81009006  0.37492196  0.94721564  1
  H  H52  1  0.62508490  0.43515825  0.94721065  1
  H  H53  1  0.56482732  0.18989883  0.94722453  1
  H  H54  1  0.62515677  0.18968071  0.05286956  1
  H  H55  1  0.56454091  0.37483714  0.05288528  1
  H  H56  1  0.81032417  0.43548306  0.05287497  1
  H  H57  1  0.37491688  0.81007846  0.55279083  1
  H  H58  1  0.43516661  0.62507768  0.55278507  1
  H  H59  1  0.18991192  0.56483404  0.55278515  1
  H  H60  1  0.81031470  0.37484024  0.55286789  1
  H  H61  1  0.62516075  0.43546583  0.55287165  1
  H  H62  1  0.56452991  0.18967820  0.55286478  1
  H  H63  1  0.18991705  0.62507897  0.05279579  1
  H  H64  1  0.37493055  0.56483306  0.05279000  1
  H  H65  1  0.43515911  0.81007102  0.05280319  1
  H  H66  1  0.37483470  0.81030356  0.94712903  1
  H  H67  1  0.43548029  0.62514461  0.94714878  1
  H  H68  1  0.18968874  0.56452489  0.94713403  1
  H  H69  1  0.62506752  0.18990331  0.44721533  1
  H  H70  1  0.56484551  0.37492216  0.44721045  1
  H  H71  1  0.81008247  0.43515508  0.44721070  1
  H  H72  1  0.08523126  0.86478180  0.62077164  1
  H  H73  1  0.13521932  0.22043719  0.62077623  1
  H  H74  1  0.77955411  0.91477664  0.62077147  1
  H  H75  1  0.91430000  0.13461515  0.12056717  1
  H  H76  1  0.86539036  0.77968828  0.12056832  1
  H  H77  1  0.22031457  0.08571583  0.12056375  1
  H  H78  1  0.86477394  0.08523546  0.87922046  1
  H  H79  1  0.22045850  0.13523591  0.87921742  1
  H  H80  1  0.91475799  0.77953902  0.87922139  1
  H  H81  1  0.13461021  0.91429449  0.37943703  1
  H  H82  1  0.77968550  0.86539302  0.37943064  1
  H  H83  1  0.08570848  0.22031463  0.37943402  1
  H  H84  1  0.91477912  0.13522656  0.37922099  1
  H  H85  1  0.86477583  0.77954757  0.37922423  1
  H  H86  1  0.22044549  0.08521898  0.37921819  1
  H  H87  1  0.08571493  0.86540250  0.87942915  1
  H  H88  1  0.13460820  0.22032558  0.87943165  1
  H  H89  1  0.77967299  0.91428610  0.87942767  1
  H  H90  1  0.13522554  0.91477938  0.12078181  1
  H  H91  1  0.77955055  0.86478313  0.12077461  1
  H  H92  1  0.08521992  0.22045339  0.12077842  1
  H  H93  1  0.86538561  0.08570193  0.62056313  1
  H  H94  1  0.22031451  0.13461602  0.62055908  1
  H  H95  1  0.91430351  0.77969192  0.62056314  1
  H  H96  1  0.08566792  0.85879556  0.71331062  1
  H  H97  1  0.14120940  0.22686570  0.71331566  1
  H  H98  1  0.77312305  0.91433579  0.71331044  1
  H  H99  1  0.91399336  0.14103979  0.21310741  1
  H  H100  1  0.85896427  0.77295328  0.21310799  1
  H  H101  1  0.22705259  0.08602092  0.21310394  1
  H  H102  1  0.85878289  0.08566478  0.78668124  1
  H  H103  1  0.22687698  0.14122323  0.78667900  1
  H  H104  1  0.91432114  0.77311113  0.78668194  1
  H  H105  1  0.14103633  0.91399101  0.28689632  1
  H  H106  1  0.77295754  0.85896639  0.28689007  1
  H  H107  1  0.08600688  0.22704600  0.28689341  1
  H  H108  1  0.91434293  0.14121654  0.28668207  1
  H  H109  1  0.85878636  0.77312385  0.28668458  1
  H  H110  1  0.22686319  0.08565306  0.28667889  1
  H  H111  1  0.08601317  0.85897441  0.78688926  1
  H  H112  1  0.14103348  0.22705488  0.78689170  1
  H  H113  1  0.77294452  0.91398074  0.78688762  1
  H  H114  1  0.14121320  0.91434203  0.21332004  1
  H  H115  1  0.77312168  0.85878993  0.21331395  1
  H  H116  1  0.08566095  0.22688007  0.21331781  1
  H  H117  1  0.85895822  0.08600755  0.71310379  1
  H  H118  1  0.22704617  0.14104352  0.71309945  1
  H  H119  1  0.91399239  0.77295711  0.71310324  1
  C  C120  1  0.14947989  0.85164525  0.49987166  1
  C  C121  1  0.14835551  0.29783002  0.49987681  1
  C  C122  1  0.70216687  0.85051932  0.49987131  1
  C  C123  1  0.85165763  0.14948493  0.00013014  1
  C  C124  1  0.85050719  0.70217254  0.00013282  1
  C  C125  1  0.29783089  0.14836119  0.00012694  1
  C  C126  1  0.85051871  0.14834797  0.50011894  1
  C  C127  1  0.85164408  0.70216248  0.50011709  1
  C  C128  1  0.29783555  0.14947853  0.50011550  1
  C  C129  1  0.14835411  0.85052148  0.99988543  1
  C  C130  1  0.14947677  0.29782967  0.99988736  1
  C  C131  1  0.70217284  0.85167124  0.99987611  1
  C  C132  1  0.19741499  0.80311688  0.49989848  1
  C  C133  1  0.19688240  0.39429402  0.49990084  1
  C  C134  1  0.60570320  0.80258564  0.49989675  1
  C  C135  1  0.80312647  0.19741618  0.00010308  1
  C  C136  1  0.80257940  0.60571035  0.00010460  1
  C  C137  1  0.39429477  0.19688413  0.00010815  1
  C  C138  1  0.80258376  0.19687613  0.50009575  1
  C  C139  1  0.80311737  0.60569900  0.50009356  1
  C  C140  1  0.39429886  0.19741663  0.50009397  1
  C  C141  1  0.19687944  0.80258496  0.99990833  1
  C  C142  1  0.19741329  0.39429134  0.99990935  1
  C  C143  1  0.60570988  0.80312977  0.99990927  1
  C  C144  1  0.16831729  0.72888797  0.46981093  1
  C  C145  1  0.27111349  0.43942775  0.46981431  1
  C  C146  1  0.56056772  0.83167990  0.46980908  1
  C  C147  1  0.83189694  0.27150182  0.96994660  1
  C  C148  1  0.72849733  0.56039082  0.96994516  1
  C  C149  1  0.43960601  0.16810891  0.96995211  1
  C  C150  1  0.72889768  0.16831943  0.03019053  1
  C  C151  1  0.43943424  0.27111305  0.03019851  1
  C  C152  1  0.83167725  0.56057757  0.03019340  1
  C  C153  1  0.27149932  0.83188896  0.53005679  1
  C  C154  1  0.56039266  0.72850141  0.53005371  1
  C  C155  1  0.16810845  0.43960747  0.53005573  1
  C  C156  1  0.83168366  0.27110644  0.53018281  1
  C  C157  1  0.72889041  0.56056725  0.53018339  1
  C  C158  1  0.43942574  0.16831604  0.53018244  1
  C  C159  1  0.16811091  0.72849982  0.03006584  1
  C  C160  1  0.27150116  0.43960647  0.03006547  1
  C  C161  1  0.56039088  0.83189130  0.03006963  1
  C  C162  1  0.27110624  0.83167682  0.96981713  1
  C  C163  1  0.56058001  0.72889547  0.96982546  1
  C  C164  1  0.16831758  0.43942284  0.96982073  1
  C  C165  1  0.72849466  0.16810203  0.46994059  1
  C  C166  1  0.43961429  0.27150343  0.46993886  1
  C  C167  1  0.83188782  0.56038469  0.46993755  1
  C  C168  1  0.21169158  0.68252795  0.47069874  1
  C  C169  1  0.31747097  0.52916322  0.47069943  1
  C  C170  1  0.47083239  0.78830213  0.47069661  1
  C  C171  1  0.78828402  0.31762312  0.97082132  1
  C  C172  1  0.68238056  0.47065599  0.97081822  1
  C  C173  1  0.52934011  0.21171523  0.97082701  1
  C  C174  1  0.68253632  0.21169377  0.02930327  1
  C  C175  1  0.52917072  0.31746557  0.02931292  1
  C  C176  1  0.78830616  0.47084295  0.02930543  1
  C  C177  1  0.31761979  0.78827546  0.52918325  1
  C  C178  1  0.47065743  0.68237810  0.52918024  1
  C  C179  1  0.21172003  0.52934122  0.52918042  1
  C  C180  1  0.78830641  0.31746397  0.52929866  1
  C  C181  1  0.68253554  0.47083358  0.52930088  1
  C  C182  1  0.52916212  0.21169034  0.52929862  1
  C  C183  1  0.21172163  0.68237670  0.02918972  1
  C  C184  1  0.31762722  0.52934097  0.02918723  1
  C  C185  1  0.47065589  0.78827286  0.02919485  1
  C  C186  1  0.31746209  0.78829811  0.97070128  1
  C  C187  1  0.47084359  0.68252838  0.97071273  1
  C  C188  1  0.21169630  0.52915866  0.97070464  1
  C  C189  1  0.68237141  0.21171328  0.47081788  1
  C  C190  1  0.52934841  0.31762280  0.47081605  1
  C  C191  1  0.78827785  0.47065125  0.47081530  1
  C  C192  1  0.28719530  0.71283930  0.49990820  1
  C  C193  1  0.28715734  0.57435585  0.49990727  1
  C  C194  1  0.42564071  0.71279930  0.49990666  1
  C  C195  1  0.71284638  0.28719816  0.00009504  1
  C  C196  1  0.71280358  0.42564504  0.00009512  1
  C  C197  1  0.57435939  0.28715452  0.00009944  1
  C  C198  1  0.71279929  0.28715290  0.50009137  1
  C  C199  1  0.71284398  0.42563872  0.50009164  1
  C  C200  1  0.57435786  0.28719626  0.50009176  1
  C  C201  1  0.28715696  0.71279763  0.99991303  1
  C  C202  1  0.28720112  0.57435258  0.99991330  1
  C  C203  1  0.42564550  0.71283858  0.99991723  1
  C  C204  1  0.15350017  0.99994676  0.72239930  1
  C  C205  1  0.00005704  0.15355355  0.72240335  1
  C  C206  1  0.84643918  0.84650068  0.72240095  1
  C  C207  1  0.84644437  0.99994204  0.22240513  1
  C  C208  1  0.00006156  0.84650576  0.22240877  1
  C  C209  1  0.15349358  0.15355984  0.22240489  1
  C  C210  1  0.99993494  0.15349650  0.77759225  1
  C  C211  1  0.15356195  0.00007161  0.77758890  1
  C  C212  1  0.84649643  0.84643651  0.77758983  1
  C  C213  1  0.99993856  0.84644276  0.27759664  1
  C  C214  1  0.84650632  0.00006452  0.27759194  1
  C  C215  1  0.15355384  0.15349540  0.27759241  1
  C  C216  1  0.11331366  0.92446077  0.64274310  1
  C  C217  1  0.07554019  0.18884494  0.64274748  1
  C  C218  1  0.81114736  0.88669116  0.64274362  1
  C  C219  1  0.88635864  0.07506329  0.14264210  1
  C  C220  1  0.92494207  0.81129901  0.14264382  1
  C  C221  1  0.18870231  0.11365342  0.14264033  1
  C  C222  1  0.92445333  0.11331578  0.85724886  1
  C  C223  1  0.18886047  0.07555426  0.85724604  1
  C  C224  1  0.88667764  0.81113712  0.85724824  1
  C  C225  1  0.07505859  0.88635292  0.35736114  1
  C  C226  1  0.81129667  0.92494393  0.35735542  1
  C  C227  1  0.11364617  0.18870345  0.35735741  1
  C  C228  1  0.88669452  0.07554792  0.35724908  1
  C  C229  1  0.92445441  0.81114377  0.35725252  1
  C  C230  1  0.18885085  0.11330414  0.35724759  1
  C  C231  1  0.11365462  0.92495381  0.85735411  1
  C  C232  1  0.07505610  0.18871118  0.85735628  1
  C  C233  1  0.81128571  0.88634706  0.85735290  1
  C  C234  1  0.07554535  0.88669508  0.14275291  1
  C  C235  1  0.81114690  0.92446087  0.14274736  1
  C  C236  1  0.11330454  0.18885745  0.14274942  1
  C  C237  1  0.92493722  0.11364090  0.64263903  1
  C  C238  1  0.18870602  0.07506377  0.64263405  1
  C  C239  1  0.88635765  0.81129873  0.64263742  1
  C  C240  1  0.11465725  0.92174773  0.69486791  1
  C  C241  1  0.07825552  0.19290425  0.69487295  1
  C  C242  1  0.80708674  0.88534578  0.69486888  1
  C  C243  1  0.88512136  0.07801555  0.19476155  1
  C  C244  1  0.92198910  0.80710887  0.19476337  1
  C  C245  1  0.19289298  0.11488802  0.19476049  1
  C  C246  1  0.92173688  0.11465466  0.80512346  1
  C  C247  1  0.19291609  0.07826961  0.80512041  1
  C  C248  1  0.88533580  0.80707891  0.80512339  1
  C  C249  1  0.07801171  0.88511903  0.30524153  1
  C  C250  1  0.80710927  0.92199103  0.30523602  1
  C  C251  1  0.11487902  0.19289248  0.30523825  1
  C  C252  1  0.88535150  0.07826326  0.30512411  1
  C  C253  1  0.92173986  0.80708688  0.30512737  1
  C  C254  1  0.19290603  0.11464724  0.30512291  1
  C  C255  1  0.11488694  0.92200047  0.80523359  1
  C  C256  1  0.07800826  0.19289723  0.80523637  1
  C  C257  1  0.80709847  0.88511152  0.80523380  1
  C  C258  1  0.07826011  0.88535138  0.19487764  1
  C  C259  1  0.80708756  0.92174421  0.19487276  1
  C  C260  1  0.11464953  0.19291536  0.19487537  1
  C  C261  1  0.92198374  0.11487799  0.69475878  1
  C  C262  1  0.19289438  0.07801841  0.69475387  1
  C  C263  1  0.88511886  0.80710756  0.69475706  1
  N  N264  1  0.14563957  0.99970874  0.61728412  1
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  N  N278  1  0.66666818  0.33332877  0.50012391  1
  N  N279  1  0.33333453  0.66666443  0.99988225  1
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  O  O314  1  0.26026544  0.09357711  0.53485979  1
  O  O315  1  0.83330693  0.73973289  0.53485825  1
