# generated using pymatgen
data_Mn2Fe3H32C12(NO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36066848
_cell_length_b   9.71628661
_cell_length_c   13.66919578
_cell_angle_alpha   103.38663854
_cell_angle_beta   90.00001905
_cell_angle_gamma   90.00013884
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Fe3H32C12(NO2)6
_chemical_formula_sum   'Mn4 Fe6 H64 C24 N12 O24'
_cell_volume   1209.44758973
_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  0.09873377  0.86421782  0.73376268  1
  Fe  Fe1  1  0.59870936  0.63581016  0.76621508  1
  Fe  Fe2  1  0.90122000  0.13583125  0.26621100  1
  Fe  Fe3  1  0.40119121  0.36421999  0.23377983  1
  Mn  Mn4  1  0.95437138  0.55650286  0.72334181  1
  Mn  Mn5  1  0.45439443  0.94349961  0.77666382  1
  Mn  Mn6  1  0.04559104  0.44349980  0.27663973  1
  Mn  Mn7  1  0.54561379  0.05652374  0.22335991  1
  Fe  Fe8  1  0.00008443  0.99990960  1.00004475  1
  Fe  Fe9  1  0.50008167  0.50003071  0.49996842  1
  H  H10  1  0.19064591  0.19746313  0.09080595  1
  H  H11  1  0.69064984  0.30251576  0.40920612  1
  H  H12  1  0.80937248  0.80251911  0.90920919  1
  H  H13  1  0.30937350  0.69746238  0.59080720  1
  H  H14  1  0.28007310  0.10193225  0.99170078  1
  H  H15  1  0.78003600  0.39808003  0.50830254  1
  H  H16  1  0.71998083  0.89806799  0.00831920  1
  H  H17  1  0.21993631  0.60195299  0.49169541  1
  H  H18  1  0.54575163  0.44374100  0.85796750  1
  H  H19  1  0.04572405  0.05624136  0.64200907  1
  H  H20  1  0.45426616  0.55627420  0.14203942  1
  H  H21  1  0.95425448  0.94375478  0.35795813  1
  H  H22  1  0.54442931  0.21678900  0.88512222  1
  H  H23  1  0.04443539  0.28320445  0.61487616  1
  H  H24  1  0.45557524  0.78321019  0.11487261  1
  H  H25  1  0.95558596  0.71680048  0.38512521  1
  H  H26  1  0.77985727  0.03310264  0.84906368  1
  H  H27  1  0.27988376  0.46687408  0.65091472  1
  H  H28  1  0.22026362  0.96683370  0.15093861  1
  H  H29  1  0.72029658  0.53315133  0.34903759  1
  H  H30  1  0.92941961  0.11114415  0.80546965  1
  H  H31  1  0.42943577  0.38884674  0.69453297  1
  H  H32  1  0.07061059  0.88889086  0.19451829  1
  H  H33  1  0.57062991  0.61110273  0.30548280  1
  H  H34  1  0.21613534  0.33074099  0.96588315  1
  H  H35  1  0.71617808  0.16923211  0.53410707  1
  H  H36  1  0.78385955  0.66920162  0.03413187  1
  H  H37  1  0.28390662  0.83077362  0.46585843  1
  H  H38  1  0.15376612  0.18255519  0.87534239  1
  H  H39  1  0.65378991  0.31738844  0.62466741  1
  H  H40  1  0.84621892  0.81737587  0.12467336  1
  H  H41  1  0.34623896  0.68255975  0.37534302  1
  H  H42  1  0.58342691  0.36635643  0.05000734  1
  H  H43  1  0.08343436  0.13364644  0.44999124  1
  H  H44  1  0.41658504  0.63362651  0.94997787  1
  H  H45  1  0.91659941  0.86641166  0.55003404  1
  H  H46  1  0.73844296  0.43130707  0.00227403  1
  H  H47  1  0.23844198  0.06868268  0.49772644  1
  H  H48  1  0.26157486  0.56867996  0.99772050  1
  H  H49  1  0.76156756  0.93130851  0.50227522  1
  H  H50  1  0.79715535  0.25809408  0.10476482  1
  H  H51  1  0.29714517  0.24186670  0.39521925  1
  H  H52  1  0.20289085  0.74179686  0.89519062  1
  H  H53  1  0.70289363  0.75817920  0.60479832  1
  H  H54  1  0.69407391  0.12729350  0.02419547  1
  H  H55  1  0.19411677  0.37270349  0.47581900  1
  H  H56  1  0.30591634  0.87270362  0.97578597  1
  H  H57  1  0.80596558  0.62729524  0.52422218  1
  H  H58  1  0.80385731  0.33181373  0.81277714  1
  H  H59  1  0.30385573  0.16817993  0.68722786  1
  H  H60  1  0.19614209  0.66817823  0.18724198  1
  H  H61  1  0.69613752  0.83181774  0.31275779  1
  H  H62  1  0.69848307  0.18712860  0.74929393  1
  H  H63  1  0.19849011  0.31287416  0.75070345  1
  H  H64  1  0.30153332  0.81285776  0.25070196  1
  H  H65  1  0.80154452  0.68715158  0.24929825  1
  H  H66  1  0.98473092  0.35478925  0.05564523  1
  H  H67  1  0.48475206  0.14514607  0.44436266  1
  H  H68  1  0.01527633  0.64517467  0.94436737  1
  H  H69  1  0.51530299  0.85476265  0.55563941  1
  H  H70  1  0.96914451  0.36776737  0.92655207  1
  H  H71  1  0.46915977  0.13218639  0.57345835  1
  H  H72  1  0.03088649  0.63220938  0.07345686  1
  H  H73  1  0.53089827  0.86774106  0.42654936  1
  C  C74  1  0.83783489  0.13283627  0.85604263  1
  C  C75  1  0.33785703  0.36714337  0.64394896  1
  C  C76  1  0.16221702  0.86715058  0.14396107  1
  C  C77  1  0.66224490  0.63283613  0.35603316  1
  C  C78  1  0.14267687  0.24014420  0.95384649  1
  C  C79  1  0.64269606  0.25980909  0.54616033  1
  C  C80  1  0.85731808  0.75979644  0.04616804  1
  C  C81  1  0.35733355  0.74015416  0.45384325  1
  C  C82  1  0.67265623  0.33601937  0.99617431  1
  C  C83  1  0.17266588  0.16397594  0.50382834  1
  C  C84  1  0.32735126  0.66397152  0.00382442  1
  C  C85  1  0.82735756  0.83603350  0.49617322  1
  C  C86  1  0.76039579  0.22109791  0.02758702  1
  C  C87  1  0.26041921  0.27888578  0.47241418  1
  C  C88  1  0.23961340  0.77888993  0.97240356  1
  C  C89  1  0.73964510  0.72110307  0.52759712  1
  C  C90  1  0.74127891  0.24043296  0.82295107  1
  C  C91  1  0.24128773  0.25956204  0.67704764  1
  C  C92  1  0.25874028  0.75953565  0.17704728  1
  C  C93  1  0.75875409  0.74047005  0.32295387  1
  C  C94  1  0.99215885  0.29616267  0.97650026  1
  C  C95  1  0.49218074  0.20378677  0.52350506  1
  C  C96  1  0.00784125  0.70380751  0.02350977  1
  C  C97  1  0.50786225  0.79614176  0.47649509  1
  N  N98  1  0.88567235  0.17924184  0.96158786  1
  N  N99  1  0.38571238  0.32072440  0.53840637  1
  N  N100  1  0.11431760  0.82076564  0.03841080  1
  N  N101  1  0.61436380  0.67920690  0.46158465  1
  N  N102  1  0.18167971  0.14242584  0.01704934  1
  N  N103  1  0.68165390  0.35755117  0.48296191  1
  N  N104  1  0.81836128  0.85752347  0.98297261  1
  N  N105  1  0.31833793  0.64245411  0.51704602  1
  N  N106  1  0.62471673  0.29175906  0.89243992  1
  N  N107  1  0.12472320  0.20823622  0.60755862  1
  N  N108  1  0.37529909  0.70822430  0.10755093  1
  N  N109  1  0.87530556  0.79178374  0.39245303  1
  O  O110  1  0.05023918  0.91548724  0.86859087  1
  O  O111  1  0.55012448  0.58483441  0.63139445  1
  O  O112  1  0.94922516  0.08508581  0.13126078  1
  O  O113  1  0.44909305  0.41526216  0.36872814  1
  O  O114  1  -0.00217587  0.97206824  0.65749553  1
  O  O115  1  0.49783443  0.52787817  0.84244027  1
  O  O116  1  1.00216314  0.02786811  0.34238452  1
  O  O117  1  0.50217236  0.47215947  0.15760896  1
  O  O118  1  0.91086334  0.41970254  0.62977205  1
  O  O119  1  0.41089392  0.08030823  0.87022754  1
  O  O120  1  0.08909712  0.58030412  0.37020716  1
  O  O121  1  0.58911828  0.91972998  0.12978139  1
  O  O122  1  0.05049608  0.67220380  0.66956810  1
  O  O123  1  0.55049981  0.82782005  0.83046398  1
  O  O124  1  0.94950563  0.32782339  0.33045349  1
  O  O125  1  0.44950225  0.17222413  0.16957745  1
  O  O126  1  0.30285422  0.85718814  0.71847148  1
  O  O127  1  0.80283288  0.64282628  0.78153355  1
  O  O128  1  0.69710560  0.14286747  0.28159982  1
  O  O129  1  0.19707770  0.35716373  0.21839275  1
  O  O130  1  0.05079454  0.51039431  0.81265977  1
  O  O131  1  0.55081889  0.98959775  0.68734353  1
  O  O132  1  0.94914823  0.48961339  0.18733460  1
  O  O133  1  0.44918179  0.01039502  0.31266628  1
