# generated using pymatgen
data_Fe2Ni3H32C12(NO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34053023
_cell_length_b   9.68662386
_cell_length_c   13.61019447
_cell_angle_alpha   103.48187222
_cell_angle_beta   90.00012584
_cell_angle_gamma   90.00022262
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Ni3H32C12(NO2)6
_chemical_formula_sum   'Fe4 Ni6 H64 C24 N12 O24'
_cell_volume   1197.49243437
_cell_formula_units_Z   2
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  0.09440892  0.85890373  0.73386009  1
  Fe  Fe1  1  0.59441143  0.64104455  0.76612120  1
  Fe  Fe2  1  0.90546672  0.14077670  0.26584187  1
  Fe  Fe3  1  0.40545910  0.35926097  0.23417946  1
  Ni  Ni4  1  0.93851570  0.55581620  0.73405280  1
  Ni  Ni5  1  0.43853034  0.94417262  0.76595565  1
  Ni  Ni6  1  0.06140150  0.44407907  0.26596228  1
  Ni  Ni7  1  0.56140124  0.05594710  0.23402876  1
  Ni  Ni8  1  0.00038694  0.99952342  1.00009295  1
  Ni  Ni9  1  0.50040221  0.50049708  0.49991387  1
  H  H10  1  0.18062919  0.20162493  0.09085110  1
  H  H11  1  0.68061762  0.29838365  0.40914556  1
  H  H12  1  0.81937731  0.79825947  0.90916200  1
  H  H13  1  0.31938663  0.70175167  0.59084498  1
  H  H14  1  0.26763854  0.09461634  0.99469693  1
  H  H15  1  0.76762715  0.40538915  0.50530507  1
  H  H16  1  0.73255831  0.90545804  0.00538617  1
  H  H17  1  0.23255971  0.59454916  0.49462343  1
  H  H18  1  0.54815106  0.43903141  0.85837018  1
  H  H19  1  0.04807533  0.06081844  0.64147987  1
  H  H20  1  0.45153951  0.56193917  0.14237116  1
  H  H21  1  0.95158919  0.93817977  0.35772175  1
  H  H22  1  0.46952596  0.17167994  0.87458860  1
  H  H23  1  -0.03049217  0.32832271  0.62541740  1
  H  H24  1  0.53056602  0.82837990  0.12536353  1
  H  H25  1  1.03056939  0.67164149  0.37463873  1
  H  H26  1  0.75128160  0.03204970  0.85708862  1
  H  H27  1  0.25128080  0.46792375  0.64290695  1
  H  H28  1  0.24884097  0.96794896  0.14284597  1
  H  H29  1  0.74888588  0.53207229  0.35716441  1
  H  H30  1  0.90009994  0.08680682  0.79560474  1
  H  H31  1  0.40008893  0.41318314  0.70442429  1
  H  H32  1  0.10009402  0.91336119  0.20470058  1
  H  H33  1  0.60015605  0.58663160  0.29527143  1
  H  H34  1  0.20688847  0.32538649  0.96596868  1
  H  H35  1  0.70689043  0.17460269  0.53401026  1
  H  H36  1  0.79317607  0.67432086  0.03397037  1
  H  H37  1  0.29319147  0.82566471  0.46601881  1
  H  H38  1  0.17183410  0.17093950  0.87181140  1
  H  H39  1  0.67184957  0.32903840  0.62818154  1
  H  H40  1  0.82811869  0.82876721  0.12818552  1
  H  H41  1  0.32813677  0.67121083  0.37181548  1
  H  H42  1  0.57877225  0.36673869  0.05056781  1
  H  H43  1  0.07879414  0.13308767  0.44933197  1
  H  H44  1  0.42091177  0.63187269  0.94848758  1
  H  H45  1  0.92088217  0.86825375  0.55160440  1
  H  H46  1  0.73444695  0.44509807  0.01540918  1
  H  H47  1  0.23449326  0.05489352  0.48461829  1
  H  H48  1  0.26491339  0.55496952  0.98478769  1
  H  H49  1  0.76485260  0.94503302  0.51518483  1
  H  H50  1  0.80518664  0.26582428  0.10253349  1
  H  H51  1  0.30518643  0.23416837  0.39746087  1
  H  H52  1  0.19479368  0.73411485  0.89734845  1
  H  H53  1  0.69480630  0.76588365  0.60266812  1
  H  H54  1  0.69827222  0.13441769  0.02642404  1
  H  H55  1  0.19826783  0.36556691  0.47358100  1
  H  H56  1  0.30199289  0.86536867  0.97347815  1
  H  H57  1  0.80202831  0.63465975  0.52652532  1
  H  H58  1  0.79572562  0.31200450  0.79134683  1
  H  H59  1  0.29570070  0.18797462  0.70864700  1
  H  H60  1  0.20431174  0.68800454  0.20854510  1
  H  H61  1  0.70434158  0.81201930  0.29147170  1
  H  H62  1  0.66329785  0.17872681  0.75462811  1
  H  H63  1  0.16327976  0.32125429  0.74535868  1
  H  H64  1  0.33684427  0.82108170  0.24508413  1
  H  H65  1  0.83690366  0.67899208  0.25496954  1
  H  H66  1  0.97259473  0.42333467  0.10446859  1
  H  H67  1  0.47259787  0.07665411  0.39551563  1
  H  H68  1  0.02741202  0.57665501  0.89552244  1
  H  H69  1  0.52742097  0.92333833  0.60448692  1
  H  H70  1  0.97059516  0.37348884  0.92178820  1
  H  H71  1  0.47061222  0.12649655  0.57821903  1
  H  H72  1  0.02975424  0.62663269  0.07820912  1
  H  H73  1  0.52974851  0.87336226  0.42178877  1
  C  C74  1  0.81669007  0.12403600  0.85240472  1
  C  C75  1  0.31669358  0.37594269  0.64760584  1
  C  C76  1  0.18330178  0.87604579  0.14753453  1
  C  C77  1  0.68333290  0.62397198  0.35248459  1
  C  C78  1  0.13892760  0.22967989  0.94817266  1
  C  C79  1  0.63892829  0.27030832  0.55182046  1
  C  C80  1  0.86107576  0.77007723  0.05182945  1
  C  C81  1  0.36108973  0.72990651  0.44817075  1
  C  C82  1  0.67177124  0.34436117  0.99677593  1
  C  C83  1  0.17174185  0.15559932  0.50318783  1
  C  C84  1  0.32829134  0.65526190  0.00288493  1
  C  C85  1  0.82831500  0.84480112  0.49715175  1
  C  C86  1  0.76238459  0.22896281  0.02651145  1
  C  C87  1  0.26237177  0.27101310  0.47348208  1
  C  C88  1  0.23772273  0.77092677  0.97337093  1
  C  C89  1  0.73775903  0.72910973  0.52664982  1
  C  C90  1  0.72568403  0.23686931  0.82023160  1
  C  C91  1  0.22564418  0.26310090  0.67975311  1
  C  C92  1  0.27427707  0.76306184  0.17954077  1
  C  C93  1  0.77430666  0.73698614  0.32050509  1
  C  C94  1  0.98945510  0.27561824  0.95064096  1
  C  C95  1  0.48945389  0.22436634  0.54935783  1
  C  C96  1  0.01059044  0.72432547  0.04931159  1
  C  C97  1  0.51060454  0.77566999  0.45068646  1
  N  N98  1  0.87963662  0.18202762  0.95335147  1
  N  N99  1  0.37963066  0.31794090  0.54665203  1
  N  N100  1  0.12036620  0.81815033  0.04653269  1
  N  N101  1  0.62040359  0.68187636  0.45347974  1
  N  N102  1  0.16913408  0.13823728  0.01758532  1
  N  N103  1  0.66912531  0.36176463  0.48241320  1
  N  N104  1  0.83095341  0.86156962  0.98246134  1
  N  N105  1  0.33096122  0.63842797  0.51754666  1
  N  N106  1  0.62436341  0.30861625  0.89419967  1
  N  N107  1  0.12431865  0.19133788  0.60576778  1
  N  N108  1  0.37562024  0.69124205  0.10554294  1
  N  N109  1  0.87565977  0.80878990  0.39450452  1
  O  O110  1  0.05916495  0.92134835  0.87471881  1
  O  O111  1  0.55923293  0.57875884  0.62523815  1
  O  O112  1  0.94046458  0.07934024  0.12486020  1
  O  O113  1  0.44041877  0.42062289  0.37517157  1
  O  O114  1  -0.00563358  0.97774929  0.66156749  1
  O  O115  1  0.49444254  0.52198499  0.83812103  1
  O  O116  1  1.00509615  0.01997570  0.33579938  1
  O  O117  1  0.50504877  0.48024927  0.16443298  1
  O  O118  1  0.88464611  0.39276988  0.63873463  1
  O  O119  1  0.38466776  0.10722480  0.86127641  1
  O  O120  1  0.11539343  0.60716317  0.36124308  1
  O  O121  1  0.61538674  0.89286284  0.13874505  1
  O  O122  1  0.05197729  0.67013219  0.67712658  1
  O  O123  1  0.55196803  0.82983921  0.82287903  1
  O  O124  1  0.94817781  0.32953682  0.32286986  1
  O  O125  1  0.44818043  0.17051182  0.17712559  1
  O  O126  1  0.28681315  0.84367857  0.70027227  1
  O  O127  1  0.78682965  0.65633539  0.79973076  1
  O  O128  1  0.71317618  0.15634872  0.29974771  1
  O  O129  1  0.21318775  0.34367068  0.20024305  1
  O  O130  1  0.03803291  0.49362676  0.83901596  1
  O  O131  1  0.53803857  1.00636886  0.66099141  1
  O  O132  1  0.96191973  0.50627853  0.16104679  1
  O  O133  1  0.46191875  -0.00627932  0.33893368  1
