# generated using pymatgen
data_FeNiH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04769824
_cell_length_b   12.23943955
_cell_length_c   11.34348694
_cell_angle_alpha   79.68426241
_cell_angle_beta   80.89331168
_cell_angle_gamma   70.69906142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiH40C40(N2O)8
_chemical_formula_sum   'Fe1 Ni1 H40 C40 N16 O8'
_cell_volume   1031.55769172
_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
  Fe  Fe0  1  0.00000065  -0.00000048  -0.00000158  1
  Ni  Ni1  1  0.49999763  0.50000388  0.50000135  1
  H  H2  1  0.23802133  0.43720713  0.83542654  1
  H  H3  1  0.76198243  0.56278780  0.16457943  1
  H  H4  1  0.81273159  0.37445509  0.09035894  1
  H  H5  1  0.18727085  0.62554099  0.90964537  1
  H  H6  1  0.70536052  0.09974163  0.82360339  1
  H  H7  1  0.29464214  0.90025789  0.17639362  1
  H  H8  1  0.65844314  0.09988672  0.19173818  1
  H  H9  1  0.34155875  0.90011434  0.80825801  1
  H  H10  1  0.33687209  0.20937022  0.11680254  1
  H  H11  1  0.66312891  0.79062697  0.88319418  1
  H  H12  1  0.37734676  0.18891614  0.87880102  1
  H  H13  1  0.62265571  0.81108095  0.12119552  1
  H  H14  1  0.09638769  0.15540484  0.76130742  1
  H  H15  1  0.90361313  0.84459664  0.23869675  1
  H  H16  1  0.97642591  0.84017038  0.81756164  1
  H  H17  1  0.02358462  0.15982787  0.18242918  1
  H  H18  1  0.09013725  0.87868200  0.58153788  1
  H  H19  1  0.90987896  0.12132312  0.41845464  1
  H  H20  1  0.14970804  0.08649238  0.54957738  1
  H  H21  1  0.85030184  0.91351397  0.45042396  1
  H  H22  1  0.42661338  0.19557167  0.37634841  1
  H  H23  1  0.57338729  0.80443146  0.62364816  1
  H  H24  1  0.62424112  0.97061120  0.69483772  1
  H  H25  1  0.37576428  0.02939087  0.30515693  1
  H  H26  1  0.36930140  0.69813677  0.28836064  1
  H  H27  1  0.63068830  0.30186836  0.71164230  1
  H  H28  1  0.55761413  0.33544505  0.30798891  1
  H  H29  1  0.44239113  0.66456094  0.69201428  1
  H  H30  1  0.42526783  0.41809264  0.09322718  1
  H  H31  1  0.57473582  0.58190987  0.90677622  1
  H  H32  1  0.31177518  0.65340830  0.08396757  1
  H  H33  1  0.68821434  0.34659430  0.91603676  1
  H  H34  1  0.22329499  0.39107457  0.63589691  1
  H  H35  1  0.77670982  0.60892855  0.36410200  1
  H  H36  1  0.16029233  0.72360586  0.45774737  1
  H  H37  1  0.83969326  0.27640072  0.54225769  1
  H  H38  1  0.83756737  0.71632552  0.56298189  1
  H  H39  1  0.16242218  0.28367042  0.43701953  1
  H  H40  1  0.89452759  0.50155438  0.69291740  1
  H  H41  1  0.10547442  0.49844113  0.30708485  1
  C  C42  1  0.04901602  0.27970910  0.90846434  1
  C  C43  1  0.95098416  0.72028975  0.09153706  1
  C  C44  1  0.02674765  0.39252684  0.95628890  1
  C  C45  1  0.97325385  0.60746977  0.04371515  1
  C  C46  1  0.13226796  0.46424583  0.90741954  1
  C  C47  1  0.86773505  0.53575001  0.09258547  1
  C  C48  1  0.89542167  0.42947613  0.05047978  1
  C  C49  1  0.10458049  0.57052013  0.94952483  1
  C  C50  1  0.62416696  0.10987538  0.10126818  1
  C  C51  1  0.37583492  0.89012367  0.89872861  1
  C  C52  1  0.45755633  0.16553606  0.06279523  1
  C  C53  1  0.54244512  0.83446165  0.93720150  1
  C  C54  1  0.47608021  0.15546627  0.94192017  1
  C  C55  1  0.52392160  0.84453104  0.05807664  1
  C  C56  1  0.01233863  0.91560803  0.77083136  1
  C  C57  1  0.98766832  0.08439224  0.22916240  1
  C  C58  1  0.07086649  0.93560010  0.64974753  1
  C  C59  1  0.92914375  0.06440363  0.35024709  1
  C  C60  1  0.10533817  0.04095585  0.63317155  1
  C  C61  1  0.89466853  0.95904881  0.36682784  1
  C  C62  1  0.54219567  0.19846896  0.58662003  1
  C  C63  1  0.45780149  0.80153476  0.41337751  1
  C  C64  1  0.52378726  0.09510008  0.54198614  1
  C  C65  1  0.47621603  0.90490250  0.45800929  1
  C  C66  1  0.45598357  0.11003758  0.43169235  1
  C  C67  1  0.54402058  0.88996491  0.56830288  1
  C  C68  1  0.56884295  0.98396289  0.60962978  1
  C  C69  1  0.43116192  0.01603936  0.39036508  1
  C  C70  1  0.49248002  0.42561894  0.27378786  1
  C  C71  1  0.50751954  0.57438629  0.72621593  1
  C  C72  1  0.43105349  0.46867636  0.16165753  1
  C  C73  1  0.56894484  0.53132727  0.83834637  1
  C  C74  1  0.36858629  0.58879485  0.15753461  1
  C  C75  1  0.63140548  0.41120854  0.84246958  1
  C  C76  1  0.12982227  0.65200529  0.51809924  1
  C  C77  1  0.87016833  0.34799924  0.48190544  1
  C  C78  1  0.96452344  0.64913197  0.57490146  1
  C  C79  1  0.03546884  0.35086742  0.42510147  1
  C  C80  1  0.99131155  0.53919828  0.63984471  1
  C  C81  1  0.00868673  0.46080044  0.36015725  1
  N  N82  1  0.74191387  0.06762419  0.00792700  1
  N  N83  1  0.25808807  0.93237469  0.99206985  1
  N  N84  1  0.64605095  0.09385856  0.91072733  1
  N  N85  1  0.35395103  0.90613944  0.08926950  1
  N  N86  1  0.01083727  1.00529357  0.82684535  1
  N  N87  1  0.98916400  -0.00529433  0.17315204  1
  N  N88  1  0.06985720  0.08180117  0.73962019  1
  N  N89  1  0.93014295  0.91820155  0.26038037  1
  N  N90  1  0.46469405  0.51545338  0.33643392  1
  N  N91  1  0.53529978  0.48455270  0.66356985  1
  N  N92  1  0.38778815  0.61480577  0.26398630  1
  N  N93  1  0.61219884  0.38519907  0.73601849  1
  N  N94  1  0.25223492  0.54726370  0.54597978  1
  N  N95  1  0.74776079  0.45274300  0.45402460  1
  N  N96  1  0.16523184  0.48016472  0.62334123  1
  N  N97  1  0.83476826  0.51983815  0.37666122  1
  O  O98  1  0.98767203  0.20404870  0.97632735  1
  O  O99  1  0.01232511  0.79594979  0.02367135  1
  O  O100  1  0.12657781  0.26867489  0.80193350  1
  O  O101  1  0.87342597  0.73132443  0.19806871  1
  O  O102  1  0.44606648  0.29846675  0.54488769  1
  O  O103  1  0.55392557  0.70153601  0.45511221  1
  O  O104  1  0.65500688  0.17819868  0.66186149  1
  O  O105  1  0.34499013  0.82180632  0.33813610  1
