# generated using pymatgen
data_CrFeH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06942364
_cell_length_b   12.21088287
_cell_length_c   11.37669989
_cell_angle_alpha   79.73721401
_cell_angle_beta   80.90508430
_cell_angle_gamma   70.79078308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeH40C40(N2O)8
_chemical_formula_sum   'Cr1 Fe1 H40 C40 N16 O8'
_cell_volume   1035.66771166
_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  0.00000093  -0.00000058  -0.00000110  1
  Cr  Cr1  1  0.49999767  0.50000310  0.50000111  1
  H  H2  1  0.23288558  0.43806369  0.83335143  1
  H  H3  1  0.76711613  0.56193396  0.16665192  1
  H  H4  1  0.82217461  0.37030228  0.09791374  1
  H  H5  1  0.17782803  0.62969550  0.90208905  1
  H  H6  1  0.70608333  0.09768397  0.82427463  1
  H  H7  1  0.29391936  0.90231480  0.17572272  1
  H  H8  1  0.66030541  0.09971904  0.19096136  1
  H  H9  1  0.33969715  0.90028126  0.80903574  1
  H  H10  1  0.33886448  0.20844477  0.11717736  1
  H  H11  1  0.66113738  0.79155319  0.88281948  1
  H  H12  1  0.37654031  0.18531150  0.88094928  1
  H  H13  1  0.62346242  0.81468541  0.11904773  1
  H  H14  1  0.09300772  0.15672601  0.76071437  1
  H  H15  1  0.90699152  0.84327611  0.23928880  1
  H  H16  1  0.97397640  0.84095469  0.81713035  1
  H  H17  1  0.02603163  0.15904369  0.18286125  1
  H  H18  1  0.09174075  0.87776029  0.58246912  1
  H  H19  1  0.90827458  0.12224356  0.41752379  1
  H  H20  1  0.14767072  0.08726968  0.54953995  1
  H  H21  1  0.85233548  0.91273713  0.45046050  1
  H  H22  1  0.43119683  0.18865209  0.36470567  1
  H  H23  1  0.56880214  0.81135244  0.63529079  1
  H  H24  1  0.61875549  0.98255608  0.69277707  1
  H  H25  1  0.38125031  0.01744620  0.30721800  1
  H  H26  1  0.36899483  0.69784685  0.28031633  1
  H  H27  1  0.63099654  0.30215782  0.71968497  1
  H  H28  1  0.55716675  0.33501767  0.29384685  1
  H  H29  1  0.44283582  0.66498776  0.70615758  1
  H  H30  1  0.41737368  0.42045779  0.08301924  1
  H  H31  1  0.58263657  0.57954393  0.91698202  1
  H  H32  1  0.30664206  0.65593560  0.07586691  1
  H  H33  1  0.69334477  0.34406535  0.92413723  1
  H  H34  1  0.20534960  0.39578031  0.64647495  1
  H  H35  1  0.79465842  0.60422192  0.35352286  1
  H  H36  1  0.14340029  0.72783240  0.46093829  1
  H  H37  1  0.85658512  0.27217462  0.53906878  1
  H  H38  1  0.82184485  0.71957471  0.56587622  1
  H  H39  1  0.17814453  0.28042083  0.43412867  1
  H  H40  1  0.87913702  0.50643183  0.69880056  1
  H  H41  1  0.12086640  0.49356061  0.30120117  1
  C  C42  1  0.04932577  0.27912252  0.90976786  1
  C  C43  1  0.95067502  0.72087676  0.09023249  1
  C  C44  1  0.02733014  0.39163706  0.95795431  1
  C  C45  1  0.97267034  0.60836128  0.04204810  1
  C  C46  1  0.12871020  0.46512185  0.90577057  1
  C  C47  1  0.87129230  0.53487643  0.09423169  1
  C  C48  1  0.90032621  0.42723362  0.05437462  1
  C  C49  1  0.09967535  0.57276513  0.94562813  1
  C  C50  1  0.62547399  0.10987688  0.10092676  1
  C  C51  1  0.37452795  0.89012208  0.89906977  1
  C  C52  1  0.45890431  0.16460932  0.06314452  1
  C  C53  1  0.54109790  0.83538829  0.93685287  1
  C  C54  1  0.47672579  0.15455451  0.94251150  1
  C  C55  1  0.52327651  0.84544260  0.05748593  1
  C  C56  1  0.01106859  0.91610559  0.77069318  1
  C  C57  1  0.98893831  0.08389407  0.22930054  1
  C  C58  1  0.06990725  0.93579078  0.64998485  1
  C  C59  1  0.93010222  0.06421318  0.35001091  1
  C  C60  1  0.10343570  0.04181477  0.63304943  1
  C  C61  1  0.89656958  0.95818834  0.36695031  1
  C  C62  1  0.55019848  0.20690169  0.57356599  1
  C  C63  1  0.44980008  0.79310141  0.42643339  1
  C  C64  1  0.52361435  0.10111769  0.53508937  1
  C  C65  1  0.47638647  0.89888618  0.46490721  1
  C  C66  1  0.45862681  0.10650293  0.42607817  1
  C  C67  1  0.54137489  0.89350095  0.57391792  1
  C  C68  1  0.56545361  0.99196052  0.60782326  1
  C  C69  1  0.43454915  0.00804308  0.39217238  1
  C  C70  1  0.49245966  0.42579125  0.26083469  1
  C  C71  1  0.50753979  0.57421378  0.73916881  1
  C  C72  1  0.42694379  0.47022537  0.15110923  1
  C  C73  1  0.57305588  0.52977699  0.84889389  1
  C  C74  1  0.36464518  0.59071991  0.14840414  1
  C  C75  1  0.63534497  0.40928315  0.85159918  1
  C  C76  1  0.11296000  0.65615928  0.52129502  1
  C  C77  1  0.88702952  0.34384596  0.47871061  1
  C  C78  1  0.94874391  0.65285177  0.57787953  1
  C  C79  1  0.05125039  0.34714593  0.42212542  1
  C  C80  1  0.97554985  0.54323295  0.64428820  1
  C  C81  1  0.02445067  0.45676480  0.35571317  1
  N  N82  1  0.74280623  0.06847899  0.00750792  1
  N  N83  1  0.25719621  0.93151991  0.99248976  1
  N  N84  1  0.64650075  0.09451071  0.91092589  1
  N  N85  1  0.35350156  0.90548707  0.08907180  1
  N  N86  1  0.00978127  1.00604669  0.82647590  1
  N  N87  1  0.99022097  -0.00604783  0.17352148  1
  N  N88  1  0.06712854  0.08290479  0.73909803  1
  N  N89  1  0.93287185  0.91709734  0.26090229  1
  N  N90  1  0.46748646  0.51487600  0.32492664  1
  N  N91  1  0.53250888  0.48512983  0.67507603  1
  N  N92  1  0.38603415  0.61553795  0.25411992  1
  N  N93  1  0.61395224  0.38446665  0.74588433  1
  N  N94  1  0.23690021  0.55172840  0.55011855  1
  N  N95  1  0.76309648  0.44827799  0.44988433  1
  N  N96  1  0.14876266  0.48469324  0.62851843  1
  N  N97  1  0.85123874  0.51530938  0.37148302  1
  O  O98  1  0.99116509  0.20200443  0.97762388  1
  O  O99  1  0.00883380  0.79799502  0.02237630  1
  O  O100  1  0.12305093  0.26996987  0.80238763  1
  O  O101  1  0.87695093  0.73002981  0.19761480  1
  O  O102  1  0.48130691  0.30929728  0.51840512  1
  O  O103  1  0.51868947  0.69070644  0.48159468  1
  O  O104  1  0.64311539  0.18508946  0.66040765  1
  O  O105  1  0.35688010  0.81491421  0.33959230  1
