# generated using pymatgen
data_MnFeH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06926060
_cell_length_b   12.22029835
_cell_length_c   11.37642772
_cell_angle_alpha   79.74260404
_cell_angle_beta   80.92284014
_cell_angle_gamma   70.77589440
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeH40C40(N2O)8
_chemical_formula_sum   'Mn1 Fe1 H40 C40 N16 O8'
_cell_volume   1036.38193534
_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
  Mn  Mn0  1  0.00000024  -0.00000117  -0.00000045  1
  Fe  Fe1  1  0.49999781  0.50000248  0.50000106  1
  H  H2  1  0.23189128  0.43565611  0.83395410  1
  H  H3  1  0.76810924  0.56434228  0.16604942  1
  H  H4  1  0.81924627  0.37313692  0.09957517  1
  H  H5  1  0.18075415  0.62686184  0.90042823  1
  H  H6  1  0.69948949  0.09804591  0.82660374  1
  H  H7  1  0.30051446  0.90195185  0.17339447  1
  H  H8  1  0.65172224  0.10183667  0.19257100  1
  H  H9  1  0.34827798  0.89816377  0.80742632  1
  H  H10  1  0.33089257  0.21291365  0.11744457  1
  H  H11  1  0.66910777  0.78708442  0.88255101  1
  H  H12  1  0.37034300  0.18990462  0.88073154  1
  H  H13  1  0.62966030  0.81009124  0.11926444  1
  H  H14  1  0.08808364  0.15811631  0.75604197  1
  H  H15  1  0.91191708  0.84188496  0.24396117  1
  H  H16  1  0.97570084  0.84118200  0.81159431  1
  H  H17  1  0.02430694  0.15881670  0.18839669  1
  H  H18  1  0.10042575  0.87592001  0.57828360  1
  H  H19  1  0.89958923  0.12408500  0.42170966  1
  H  H20  1  0.14831393  0.08787704  0.54483415  1
  H  H21  1  0.85169378  0.91212989  0.45516789  1
  H  H22  1  0.42462142  0.19257710  0.37100028  1
  H  H23  1  0.57537891  0.80742766  0.62899707  1
  H  H24  1  0.62070060  0.97795911  0.69355771  1
  H  H25  1  0.37930330  0.02204471  0.30643846  1
  H  H26  1  0.36917171  0.69908988  0.28486864  1
  H  H27  1  0.63082139  0.30091428  0.71513231  1
  H  H28  1  0.55624527  0.33572944  0.30481900  1
  H  H29  1  0.44375755  0.66427503  0.69518365  1
  H  H30  1  0.42362499  0.41810644  0.09120150  1
  H  H31  1  0.57637754  0.58189480  0.90880136  1
  H  H32  1  0.31268841  0.65385217  0.08083089  1
  H  H33  1  0.68729958  0.34614914  0.91917264  1
  H  H34  1  0.21634196  0.39091429  0.64162320  1
  H  H35  1  0.78366188  0.60908790  0.35837788  1
  H  H36  1  0.15889355  0.72328780  0.46129881  1
  H  H37  1  0.84109556  0.27671750  0.53870598  1
  H  H38  1  0.83599040  0.71704023  0.56611260  1
  H  H39  1  0.16400203  0.28295709  0.43388975  1
  H  H40  1  0.88993084  0.50237053  0.69512114  1
  H  H41  1  0.11007053  0.49762545  0.30488039  1
  C  C42  1  0.04605777  0.27731954  0.91143421  1
  C  C43  1  0.95394407  0.72267993  0.08856766  1
  C  C44  1  0.02556801  0.39055556  0.95928324  1
  C  C45  1  0.97443330  0.60944273  0.04072047  1
  C  C46  1  0.12791216  0.46323134  0.90631446  1
  C  C47  1  0.87208891  0.53676700  0.09368930  1
  C  C48  1  0.89901189  0.42864784  0.05517400  1
  C  C49  1  0.10098908  0.57135056  0.94482957  1
  C  C50  1  0.61674674  0.11178589  0.10254293  1
  C  C51  1  0.38325372  0.88821224  0.89745432  1
  C  C52  1  0.45097843  0.16853572  0.06391154  1
  C  C53  1  0.54902241  0.83146196  0.93608561  1
  C  C54  1  0.46934487  0.15815389  0.94316981  1
  C  C55  1  0.53065703  0.84184282  0.05682674  1
  C  C56  1  0.01106367  0.91686682  0.76505820  1
  C  C57  1  0.98894305  0.08313387  0.23493584  1
  C  C58  1  0.07521910  0.93485920  0.64537813  1
  C  C59  1  0.92479027  0.06514492  0.35461793  1
  C  C60  1  0.10525307  0.04192807  0.62832128  1
  C  C61  1  0.89475239  0.95807644  0.37167863  1
  C  C62  1  0.54339059  0.20332946  0.57987568  1
  C  C63  1  0.45660807  0.79667481  0.42012304  1
  C  C64  1  0.52081590  0.09877363  0.53872258  1
  C  C65  1  0.47918592  0.90123067  0.46127424  1
  C  C66  1  0.45490098  0.10853225  0.42911157  1
  C  C67  1  0.54510109  0.89147198  0.57088530  1
  C  C68  1  0.56641264  0.98860341  0.60872528  1
  C  C69  1  0.43359094  0.01140068  0.39127126  1
  C  C70  1  0.49074817  0.42579771  0.27076970  1
  C  C71  1  0.50925153  0.57420641  0.72923291  1
  C  C72  1  0.42998478  0.46895792  0.15908447  1
  C  C73  1  0.57001418  0.53104392  0.84091809  1
  C  C74  1  0.36697806  0.58932079  0.15489758  1
  C  C75  1  0.63301503  0.41068151  0.84510480  1
  C  C76  1  0.12705091  0.65208785  0.52148802  1
  C  C77  1  0.87294154  0.34791499  0.47851528  1
  C  C78  1  0.96213497  0.64918057  0.57726777  1
  C  C79  1  0.03785911  0.35081870  0.42273444  1
  C  C80  1  0.98733509  0.53928146  0.64229182  1
  C  C81  1  0.01266360  0.46071718  0.35770998  1
  N  N82  1  0.73281562  0.06850228  0.01010357  1
  N  N83  1  0.26718560  0.93149473  0.98989501  1
  N  N84  1  0.63844445  0.09591741  0.91291306  1
  N  N85  1  0.36155812  0.90407908  0.08708523  1
  N  N86  1  0.00223825  1.00892155  0.81977388  1
  N  N87  1  0.99776219  -0.00892227  0.18022423  1
  N  N88  1  0.06308154  0.08443099  0.73358000  1
  N  N89  1  0.93691737  0.91557170  0.26642084  1
  N  N90  1  0.46108823  0.51585113  0.33434326  1
  N  N91  1  0.53890757  0.48415370  0.66565899  1
  N  N92  1  0.38331973  0.61585144  0.26134404  1
  N  N93  1  0.61667190  0.38415244  0.73865870  1
  N  N94  1  0.24959051  0.54719995  0.54991590  1
  N  N95  1  0.75040560  0.45280472  0.45008627  1
  N  N96  1  0.16068504  0.48003720  0.62732182  1
  N  N97  1  0.83931474  0.51996486  0.37268001  1
  O  O98  1  0.99371281  0.19807538  0.98003999  1
  O  O99  1  0.00628765  0.80192334  0.01995979  1
  O  O100  1  0.11416970  0.27025057  0.80277825  1
  O  O101  1  0.88583535  0.72974986  0.19722431  1
  O  O102  1  0.46422419  0.30524603  0.52938628  1
  O  O103  1  0.53577015  0.69475870  0.47061496  1
  O  O104  1  0.64302957  0.18189323  0.66315430  1
  O  O105  1  0.35696993  0.81811091  0.33684357  1
