# generated using pymatgen
data_Fe2Ni3H32C12(NO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.35608040
_cell_length_b   9.70113939
_cell_length_c   13.64059310
_cell_angle_alpha   103.54086720
_cell_angle_beta   90.00000091
_cell_angle_gamma   90.00013725
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Ni3H32C12(NO2)6
_chemical_formula_sum   'Fe4 Ni6 H64 C24 N12 O24'
_cell_volume   1203.66871838
_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
  Ni  Ni0  1  0.10711678  0.84456746  0.74192339  1
  Ni  Ni1  1  0.60712120  0.65541793  0.75807360  1
  Ni  Ni2  1  0.89280586  0.15548542  0.25825606  1
  Ni  Ni3  1  0.39280304  0.34452771  0.24174390  1
  Fe  Fe4  1  0.94094098  0.55337564  0.73469879  1
  Fe  Fe5  1  0.44093991  0.94660942  0.76531634  1
  Fe  Fe6  1  0.05902374  0.44663255  0.26538864  1
  Fe  Fe7  1  0.55902082  0.05338191  0.23460829  1
  Ni  Ni8  1  0.00058429  0.99934500  1.00012914  1
  Ni  Ni9  1  0.50058865  0.50066241  0.49986754  1
  H  H10  1  0.17982477  0.20507410  0.09317003  1
  H  H11  1  0.67982554  0.29493608  0.40682037  1
  H  H12  1  0.81995637  0.79497096  0.90687430  1
  H  H13  1  0.31996681  0.70502969  0.59313344  1
  H  H14  1  0.26830408  0.09289673  1.00074300  1
  H  H15  1  0.76830481  0.40711061  0.49924763  1
  H  H16  1  0.73183665  0.90732435  -0.00053702  1
  H  H17  1  0.23184120  0.59267714  0.50054682  1
  H  H18  1  0.56985373  0.44085956  0.85831315  1
  H  H19  1  0.06985549  0.05912306  0.64168039  1
  H  H20  1  0.43008514  0.55914391  0.14171972  1
  H  H21  1  0.93007909  0.94087033  0.35828402  1
  H  H22  1  0.46117717  0.18132911  0.88428088  1
  H  H23  1  -0.03883153  0.31865785  0.61572945  1
  H  H24  1  0.53886184  0.81865549  0.11566524  1
  H  H25  1  1.03886696  0.68135999  0.38435244  1
  H  H26  1  0.74396407  0.02872352  0.85951385  1
  H  H27  1  0.24396766  0.47126674  0.64048909  1
  H  H28  1  0.25606121  0.97136122  0.14051299  1
  H  H29  1  0.75606156  0.52864707  0.35948473  1
  H  H30  1  0.89929613  0.06931112  0.79838739  1
  H  H31  1  0.39930574  0.43067274  0.70160922  1
  H  H32  1  0.10063597  0.93076728  0.20155796  1
  H  H33  1  0.60063996  0.56924475  0.29843813  1
  H  H34  1  0.20945216  0.31370162  0.95689798  1
  H  H35  1  0.70945292  0.18628967  0.54307899  1
  H  H36  1  0.79058386  0.68616556  0.04302014  1
  H  H37  1  0.29058118  0.81383395  0.45698217  1
  H  H38  1  0.16262989  0.15244069  0.87160638  1
  H  H39  1  0.66265524  0.34754523  0.62838484  1
  H  H40  1  0.83728633  0.84743843  0.12840555  1
  H  H41  1  0.33728823  0.65256077  0.37159914  1
  H  H42  1  0.52882707  0.41609451  0.10552593  1
  H  H43  1  0.02882253  0.08392038  0.39447363  1
  H  H44  1  0.47107938  0.58387104  0.89449515  1
  H  H45  1  0.97108590  0.91610616  0.60548276  1
  H  H46  1  0.69346417  0.45755609  0.03605368  1
  H  H47  1  0.19346557  0.04243900  0.46393968  1
  H  H48  1  0.30644857  0.54246460  0.96398295  1
  H  H49  1  0.80643394  0.95754600  0.53601912  1
  H  H50  1  0.80786041  0.27697924  0.09978322  1
  H  H51  1  0.30785899  0.22301359  0.40021242  1
  H  H52  1  0.19227632  0.72300592  0.90018224  1
  H  H53  1  0.69227547  0.77699157  0.59981801  1
  H  H54  1  0.69326316  0.14817834  0.02883019  1
  H  H55  1  0.19326579  0.35181574  0.47116772  1
  H  H56  1  0.30686049  0.85187260  0.97117112  1
  H  H57  1  0.80686515  0.64813288  0.52882619  1
  H  H58  1  0.80986595  0.29097745  0.77768787  1
  H  H59  1  0.30987790  0.20900311  0.72229971  1
  H  H60  1  0.19007024  0.70909120  0.22232197  1
  H  H61  1  0.69007885  0.79092565  0.27768006  1
  H  H62  1  0.66154106  0.17789127  0.75490643  1
  H  H63  1  0.16155103  0.32209311  0.74509179  1
  H  H64  1  0.33836376  0.82226058  0.24509217  1
  H  H65  1  0.83836892  0.67775426  0.25491100  1
  H  H66  1  0.98141851  0.42996187  0.09792648  1
  H  H67  1  0.48140592  0.07004003  0.40206724  1
  H  H68  1  0.01863175  0.57010900  0.90214624  1
  H  H69  1  0.51862277  0.92989098  0.59786713  1
  H  H70  1  0.96954643  0.36439669  0.92030299  1
  H  H71  1  0.46956152  0.13561403  0.57970661  1
  H  H72  1  0.03064744  0.63569130  0.07969166  1
  H  H73  1  0.53064981  0.86432525  0.42032996  1
  C  C74  1  0.81601447  0.11481435  0.85221521  1
  C  C75  1  0.31601938  0.38517556  0.64778318  1
  C  C76  1  0.18398121  0.88527155  0.14778827  1
  C  C77  1  0.68398328  0.61473857  0.35221041  1
  C  C78  1  0.13900173  0.22041051  0.94661703  1
  C  C79  1  0.63900959  0.27958637  0.55337118  1
  C  C80  1  0.86095928  0.77951596  0.05337394  1
  C  C81  1  0.36095937  0.72048652  0.44662974  1
  C  C82  1  0.69529750  0.35109737  0.98588718  1
  C  C83  1  0.19530197  0.14889723  0.51410948  1
  C  C84  1  0.30468444  0.64896247  0.01413711  1
  C  C85  1  0.80467858  0.85104754  0.48586657  1
  C  C86  1  0.76446739  0.23687072  0.02435245  1
  C  C87  1  0.26447137  0.26312412  0.47564394  1
  C  C88  1  0.23560890  0.76320048  0.97562258  1
  C  C89  1  0.73560820  0.73680257  0.52437712  1
  C  C90  1  0.73591049  0.22920833  0.81427795  1
  C  C91  1  0.23591699  0.27077881  0.68571722  1
  C  C92  1  0.26403270  0.77084207  0.18571832  1
  C  C93  1  0.76403615  0.72917110  0.31428340  1
  C  C94  1  0.99059462  0.26783522  0.94901384  1
  C  C95  1  0.49060205  0.23216532  0.55098211  1
  C  C96  1  0.00941156  0.73212730  0.05094817  1
  C  C97  1  0.50941162  0.76787694  0.44905638  1
  N  N98  1  0.88089083  0.17362469  0.95343258  1
  N  N99  1  0.38089373  0.32637165  0.54656401  1
  N  N100  1  0.11904726  0.82658797  0.04648961  1
  N  N101  1  0.61904751  0.67341459  0.45351024  1
  N  N102  1  0.16945452  0.13689203  0.02065925  1
  N  N103  1  0.66945608  0.36311302  0.47933405  1
  N  N104  1  0.83055048  0.86310584  0.97937679  1
  N  N105  1  0.33055575  0.63689735  0.52062893  1
  N  N106  1  0.65597826  0.32784482  0.89286469  1
  N  N107  1  0.15597883  0.17214705  0.60712868  1
  N  N108  1  0.34400593  0.67220654  0.10715083  1
  N  N109  1  0.84400689  0.82780457  0.39285184  1
  O  O110  1  0.05304906  0.94479217  0.87102859  1
  O  O111  1  0.55305577  0.55520511  0.62896780  1
  O  O112  1  0.94677632  0.05566623  0.12879287  1
  O  O113  1  0.44677349  0.44434709  0.37120352  1
  O  O114  1  0.00615469  0.98301529  0.66562671  1
  O  O115  1  0.50614505  0.51696329  0.83436222  1
  O  O116  1  0.99379131  0.01696881  0.33433300  1
  O  O117  1  0.49380223  0.48304403  0.16566677  1
  O  O118  1  0.88365546  0.38553493  0.63912209  1
  O  O119  1  0.38366348  0.11444411  0.86090708  1
  O  O120  1  0.11635126  0.61445142  0.36097525  1
  O  O121  1  0.61635753  0.88555419  0.13903803  1
  O  O122  1  0.05028545  0.66797132  0.67339643  1
  O  O123  1  0.55028750  0.83200808  0.82661095  1
  O  O124  1  0.94971922  0.33206814  0.32671160  1
  O  O125  1  0.44969588  0.16793386  0.17328933  1
  O  O126  1  0.29277462  0.83708128  0.69679333  1
  O  O127  1  0.79277340  0.66290207  0.80321785  1
  O  O128  1  0.70712641  0.16290270  0.30316710  1
  O  O129  1  0.20713153  0.33713124  0.19682005  1
  O  O130  1  0.03524281  0.49167612  0.84359875  1
  O  O131  1  0.53523770  1.00831974  0.65641761  1
  O  O132  1  0.96467993  0.50831490  0.15650279  1
  O  O133  1  0.46466495  -0.00831315  0.34348419  1
