# generated using pymatgen
data_MnFeH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06438662
_cell_length_b   12.22277138
_cell_length_c   11.36925516
_cell_angle_alpha   79.72829638
_cell_angle_beta   80.90218242
_cell_angle_gamma   70.76453313
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeH40C40(N2O)8
_chemical_formula_sum   'Mn1 Fe1 H40 C40 N16 O8'
_cell_volume   1035.16350432
_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  0.00000099  -0.00000051  -0.00000103  1
  Mn  Mn1  1  0.49999242  0.50000499  0.50000280  1
  H  H2  1  0.23385683  0.43763050  0.83376204  1
  H  H3  1  0.76614388  0.56236704  0.16624120  1
  H  H4  1  0.81990609  0.37147807  0.09664688  1
  H  H5  1  0.18009529  0.62851963  0.90335680  1
  H  H6  1  0.70544062  0.09774016  0.82418964  1
  H  H7  1  0.29456351  0.90225822  0.17580812  1
  H  H8  1  0.65981907  0.09953214  0.19136839  1
  H  H9  1  0.34018298  0.90046823  0.80862855  1
  H  H10  1  0.33832748  0.20865447  0.11745457  1
  H  H11  1  0.66167371  0.79134362  0.88254179  1
  H  H12  1  0.37633746  0.18606538  0.88083936  1
  H  H13  1  0.62366578  0.81393124  0.11915740  1
  H  H14  1  0.09322805  0.15660997  0.76101945  1
  H  H15  1  0.90677154  0.84339253  0.23898336  1
  H  H16  1  0.97475891  0.84069835  0.81709978  1
  H  H17  1  0.02524957  0.15930001  0.18289267  1
  H  H18  1  0.09179708  0.87803149  0.58212491  1
  H  H19  1  0.90821629  0.12197320  0.41786891  1
  H  H20  1  0.14734826  0.08734807  0.54951337  1
  H  H21  1  0.85265723  0.91265862  0.45048749  1
  H  H22  1  0.43048190  0.19105316  0.36860656  1
  H  H23  1  0.56951702  0.80895093  0.63139150  1
  H  H24  1  0.62046782  0.97843463  0.69359731  1
  H  H25  1  0.37953816  0.02156818  0.30639816  1
  H  H26  1  0.36871880  0.69881629  0.28094659  1
  H  H27  1  0.63127301  0.30118868  0.71905516  1
  H  H28  1  0.55649528  0.33595049  0.29698956  1
  H  H29  1  0.44350873  0.66405457  0.70301446  1
  H  H30  1  0.41738432  0.41997812  0.08565175  1
  H  H31  1  0.58262047  0.58002307  0.91435189  1
  H  H32  1  0.30724565  0.65554280  0.07674630  1
  H  H33  1  0.69274553  0.34445843  0.92325747  1
  H  H34  1  0.21027193  0.39507558  0.64237598  1
  H  H35  1  0.78974225  0.60492794  0.35761695  1
  H  H36  1  0.14568884  0.72737554  0.46106191  1
  H  H37  1  0.85429337  0.27263299  0.53894201  1
  H  H38  1  0.82365883  0.71806092  0.56510193  1
  H  H39  1  0.17633041  0.28193113  0.43490007  1
  H  H40  1  0.88224880  0.50421474  0.69654224  1
  H  H41  1  0.11776028  0.49577629  0.30345841  1
  C  C42  1  0.04874950  0.27928225  0.90964151  1
  C  C43  1  0.95125021  0.72071720  0.09036012  1
  C  C44  1  0.02699171  0.39181448  0.95772338  1
  C  C45  1  0.97300845  0.60818380  0.04227924  1
  C  C46  1  0.12935598  0.46478732  0.90609206  1
  C  C47  1  0.87064447  0.53521051  0.09391124  1
  C  C48  1  0.89915693  0.42785553  0.05368644  1
  C  C49  1  0.10084406  0.57214246  0.94631657  1
  C  C50  1  0.62513513  0.10993524  0.10118109  1
  C  C51  1  0.37486640  0.89006368  0.89881623  1
  C  C52  1  0.45846530  0.16489457  0.06335270  1
  C  C53  1  0.54153634  0.83510311  0.93664429  1
  C  C54  1  0.47631551  0.15484160  0.94267092  1
  C  C55  1  0.52368705  0.84515537  0.05732627  1
  C  C56  1  0.01163225  0.91589240  0.77067966  1
  C  C57  1  0.98837469  0.08410791  0.22931529  1
  C  C58  1  0.07025393  0.93576782  0.64986162  1
  C  C59  1  0.92975423  0.06423552  0.35013430  1
  C  C60  1  0.10360383  0.04168871  0.63306801  1
  C  C61  1  0.89640046  0.95831560  0.36693166  1
  C  C62  1  0.54864679  0.20373233  0.57784433  1
  C  C63  1  0.45134844  0.79627190  0.42215568  1
  C  C64  1  0.52309838  0.09895209  0.53778757  1
  C  C65  1  0.47690276  0.90105146  0.46220953  1
  C  C66  1  0.45748952  0.10782971  0.42816647  1
  C  C67  1  0.54251367  0.89217368  0.57182996  1
  C  C68  1  0.56640709  0.98910268  0.60859983  1
  C  C69  1  0.43359655  0.01090044  0.39139641  1
  C  C70  1  0.49195689  0.42640923  0.26341622  1
  C  C71  1  0.50804422  0.57359549  0.73658772  1
  C  C72  1  0.42652311  0.47021122  0.15333560  1
  C  C73  1  0.57347743  0.52979095  0.84666789  1
  C  C74  1  0.36483033  0.59067674  0.14972245  1
  C  C75  1  0.63516321  0.40932609  0.85028102  1
  C  C76  1  0.11539121  0.65572620  0.52139968  1
  C  C77  1  0.88459925  0.34427920  0.47860270  1
  C  C78  1  0.95077277  0.65158212  0.57697606  1
  C  C79  1  0.04922106  0.34841530  0.42302635  1
  C  C80  1  0.97831632  0.54162292  0.64241647  1
  C  C81  1  0.02168729  0.45837310  0.35758430  1
  N  N82  1  0.74245422  0.06838999  0.00769507  1
  N  N83  1  0.25754782  0.93160878  0.99230264  1
  N  N84  1  0.64616079  0.09460296  0.91106359  1
  N  N85  1  0.35384228  0.90539488  0.08893448  1
  N  N86  1  0.01018803  1.00567035  0.82655602  1
  N  N87  1  0.98981434  -0.00567122  0.17344215  1
  N  N88  1  0.06756842  0.08271048  0.73927302  1
  N  N89  1  0.93243170  0.91729185  0.26072756  1
  N  N90  1  0.46701052  0.51590941  0.32629744  1
  N  N91  1  0.53298186  0.48409583  0.67370656  1
  N  N92  1  0.38699959  0.61604993  0.25522602  1
  N  N93  1  0.61299146  0.38395453  0.74477780  1
  N  N94  1  0.23877540  0.55222920  0.55031971  1
  N  N95  1  0.76122151  0.44777935  0.44968111  1
  N  N96  1  0.15234108  0.48405551  0.62734899  1
  N  N97  1  0.84766497  0.51594758  0.37265175  1
  O  O98  1  0.98997042  0.20253815  0.97763129  1
  O  O99  1  0.01002692  0.79746127  0.02236864  1
  O  O100  1  0.12285412  0.26975843  0.80233678  1
  O  O101  1  0.87714773  0.73024055  0.19766511  1
  O  O102  1  0.47515421  0.30565793  0.52490672  1
  O  O103  1  0.52483284  0.69434660  0.47509804  1
  O  O104  1  0.64615122  0.18186951  0.66255412  1
  O  O105  1  0.35384546  0.81813443  0.33744510  1
