# generated using pymatgen
data_FeNiH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04399605
_cell_length_b   12.23832343
_cell_length_c   11.33800109
_cell_angle_alpha   79.67469082
_cell_angle_beta   80.89065339
_cell_angle_gamma   70.68857396
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiH40C40(N2O)8
_chemical_formula_sum   'Fe1 Ni1 H40 C40 N16 O8'
_cell_volume   1030.39670497
_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
  Ni  Ni0  1  0.00000082  -0.00000095  -0.00000120  1
  Fe  Fe1  1  0.49999777  0.50000356  0.50000110  1
  H  H2  1  0.23995814  0.43922870  0.83559805  1
  H  H3  1  0.76004599  0.56076703  0.16440902  1
  H  H4  1  0.81284823  0.37338177  0.08693800  1
  H  H5  1  0.18715409  0.62661517  0.91306661  1
  H  H6  1  0.70929402  0.09795298  0.82493000  1
  H  H7  1  0.29070907  0.90204569  0.17506721  1
  H  H8  1  0.65970743  0.09999700  0.19165651  1
  H  H9  1  0.34029299  0.90000274  0.80834028  1
  H  H10  1  0.33772221  0.20846560  0.11668238  1
  H  H11  1  0.66227883  0.79153148  0.88331440  1
  H  H12  1  0.37993846  0.18868513  0.87808162  1
  H  H13  1  0.62006413  0.81131130  0.12191427  1
  H  H14  1  0.09668358  0.15530460  0.76449663  1
  H  H15  1  0.90331740  0.84469656  0.23550697  1
  H  H16  1  0.97688155  0.84076806  0.82179994  1
  H  H17  1  0.02312984  0.15923019  0.17819093  1
  H  H18  1  0.08809205  0.87914431  0.58453855  1
  H  H19  1  0.91192653  0.12085995  0.41545348  1
  H  H20  1  0.15036183  0.08610500  0.55259263  1
  H  H21  1  0.84964836  0.91389976  0.44740840  1
  H  H22  1  0.42528001  0.19465086  0.37514457  1
  H  H23  1  0.57471964  0.80535175  0.62485244  1
  H  H24  1  0.62379596  0.97229802  0.69458816  1
  H  H25  1  0.37621016  0.02770342  0.30540700  1
  H  H26  1  0.36923188  0.69791631  0.28700604  1
  H  H27  1  0.63075757  0.30208831  0.71299710  1
  H  H28  1  0.55834476  0.33415230  0.30518678  1
  H  H29  1  0.44166033  0.66585315  0.69481594  1
  H  H30  1  0.42539648  0.41841970  0.09090266  1
  H  H31  1  0.57460819  0.58158227  0.90910050  1
  H  H32  1  0.31147527  0.65398599  0.08304445  1
  H  H33  1  0.68851535  0.34601687  0.91695964  1
  H  H34  1  0.22171329  0.39180156  0.63678205  1
  H  H35  1  0.77829448  0.60820383  0.36321476  1
  H  H36  1  0.15606810  0.72497287  0.45651464  1
  H  H37  1  0.84391420  0.27503687  0.54348982  1
  H  H38  1  0.83488305  0.71602308  0.56354232  1
  H  H39  1  0.16510412  0.28397303  0.43645869  1
  H  H40  1  0.89378739  0.50095026  0.69292140  1
  H  H41  1  0.10621713  0.49904495  0.30708057  1
  C  C42  1  0.04822185  0.28248301  0.90540076  1
  C  C43  1  0.95177693  0.71751596  0.09460140  1
  C  C44  1  0.02703891  0.39415045  0.95381286  1
  C  C45  1  0.97296281  0.60584668  0.04619209  1
  C  C46  1  0.13339333  0.46570353  0.90727549  1
  C  C47  1  0.86660964  0.53429299  0.09273052  1
  C  C48  1  0.89493846  0.42921581  0.04832951  1
  C  C49  1  0.10506375  0.57078122  0.95167556  1
  C  C50  1  0.62584904  0.10941620  0.10124161  1
  C  C51  1  0.37415206  0.89058201  0.89875545  1
  C  C52  1  0.45912843  0.16570948  0.06252134  1
  C  C53  1  0.54087342  0.83428773  0.93747479  1
  C  C54  1  0.47821642  0.15521910  0.94179307  1
  C  C55  1  0.52178638  0.84477755  0.05820341  1
  C  C56  1  0.01141360  0.91649549  0.77431811  1
  C  C57  1  0.98859662  0.08350476  0.22567479  1
  C  C58  1  0.07069859  0.93553288  0.65303567  1
  C  C59  1  0.92931373  0.06447021  0.34695908  1
  C  C60  1  0.10591221  0.04059659  0.63636397  1
  C  C61  1  0.89409509  0.95940791  0.36363461  1
  C  C62  1  0.54559020  0.20057203  0.58343457  1
  C  C63  1  0.45440597  0.79943021  0.41656486  1
  C  C64  1  0.52181243  0.09701025  0.54144448  1
  C  C65  1  0.47819085  0.90299141  0.45855189  1
  C  C66  1  0.45434214  0.10957013  0.43146216  1
  C  C67  1  0.54566150  0.89043175  0.56853376  1
  C  C68  1  0.56820538  0.98563135  0.60941136  1
  C  C69  1  0.43179946  0.01437019  0.39058412  1
  C  C70  1  0.49261055  0.42447467  0.27144167  1
  C  C71  1  0.50739014  0.57553002  0.72856172  1
  C  C72  1  0.43147617  0.46866325  0.15967808  1
  C  C73  1  0.56852212  0.53134016  0.84032567  1
  C  C74  1  0.36905149  0.58890883  0.15609033  1
  C  C75  1  0.63093929  0.41109405  0.84391420  1
  C  C76  1  0.12661946  0.65314879  0.51717294  1
  C  C77  1  0.87336948  0.34685819  0.48283030  1
  C  C78  1  0.96235950  0.64900900  0.57419778  1
  C  C79  1  0.03763145  0.35099195  0.42580518  1
  C  C80  1  0.99020422  0.53925639  0.64003657  1
  C  C81  1  0.00979540  0.46074349  0.35996513  1
  N  N82  1  0.74271773  0.06592622  0.00868495  1
  N  N83  1  0.25728473  0.93407259  0.99131221  1
  N  N84  1  0.64821010  0.09274043  0.91145772  1
  N  N85  1  0.35179175  0.90725671  0.08853931  1
  N  N86  1  0.00795894  1.00719586  0.82910765  1
  N  N87  1  0.99204294  -0.00719657  0.17088962  1
  N  N88  1  0.07039364  0.08138961  0.74300442  1
  N  N89  1  0.92960709  0.91861278  0.25699589  1
  N  N90  1  0.46428419  0.51414086  0.33546285  1
  N  N91  1  0.53571147  0.48586511  0.66453999  1
  N  N92  1  0.38728372  0.61466247  0.26267829  1
  N  N93  1  0.61270057  0.38534199  0.73732714  1
  N  N94  1  0.25151315  0.54897571  0.54623353  1
  N  N95  1  0.74848150  0.45103376  0.45376859  1
  N  N96  1  0.16466346  0.48092621  0.62480942  1
  N  N97  1  0.83533791  0.51907877  0.37519168  1
  O  O98  1  0.97988549  0.21066707  0.97216746  1
  O  O99  1  0.02010803  0.78933263  0.02783104  1
  O  O100  1  0.13095553  0.26913113  0.79998363  1
  O  O101  1  0.86904649  0.73086885  0.20001934  1
  O  O102  1  0.46093107  0.30288264  0.53626197  1
  O  O103  1  0.53905904  0.69711846  0.46373928  1
  O  O104  1  0.65216546  0.17868823  0.66288365  1
  O  O105  1  0.34783101  0.82131591  0.33711549  1
