# generated using pymatgen
data_VFeH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06147330
_cell_length_b   12.20986065
_cell_length_c   11.36642156
_cell_angle_alpha   79.72020987
_cell_angle_beta   80.90720486
_cell_angle_gamma   70.76839755
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeH40C40(N2O)8
_chemical_formula_sum   'V1 Fe1 H40 C40 N16 O8'
_cell_volume   1033.45127832
_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  -0.00000072  -0.00000130  1
  V  V1  1  0.49999745  0.50000390  0.50000095  1
  H  H2  1  0.23511265  0.43756117  0.83446162  1
  H  H3  1  0.76488846  0.56243610  0.16554204  1
  H  H4  1  0.81922032  0.37143678  0.09558980  1
  H  H5  1  0.18078137  0.62856023  0.90441426  1
  H  H6  1  0.70658520  0.09704220  0.82461597  1
  H  H7  1  0.29341709  0.90295778  0.17538138  1
  H  H8  1  0.65946070  0.09982753  0.19155381  1
  H  H9  1  0.34054163  0.90017300  0.80844296  1
  H  H10  1  0.33807842  0.20907805  0.11697328  1
  H  H11  1  0.66192301  0.79092007  0.88302348  1
  H  H12  1  0.37667493  0.18581010  0.88053552  1
  H  H13  1  0.62332749  0.81418680  0.11946155  1
  H  H14  1  0.09378001  0.15642287  0.76082306  1
  H  H15  1  0.90621952  0.84357972  0.23918022  1
  H  H16  1  0.97460360  0.84050091  0.81713457  1
  H  H17  1  0.02540505  0.15949755  0.18285624  1
  H  H18  1  0.08987159  0.87830849  0.58181330  1
  H  H19  1  0.91014272  0.12169647  0.41817940  1
  H  H20  1  0.14778272  0.08707244  0.54929960  1
  H  H21  1  0.85222364  0.91293434  0.45070164  1
  H  H22  1  0.42729816  0.18868605  0.36457061  1
  H  H23  1  0.57270074  0.81131770  0.63542758  1
  H  H24  1  0.61890393  0.98348034  0.69230851  1
  H  H25  1  0.38110170  0.01652135  0.30768795  1
  H  H26  1  0.36882587  0.69824962  0.28286636  1
  H  H27  1  0.63116445  0.30175626  0.71713416  1
  H  H28  1  0.55929722  0.33462229  0.29996229  1
  H  H29  1  0.44070631  0.66538378  0.70004108  1
  H  H30  1  0.42258633  0.41812875  0.08762976  1
  H  H31  1  0.57741730  0.58187340  0.91237302  1
  H  H32  1  0.30993222  0.65386214  0.07779977  1
  H  H33  1  0.69005621  0.34614066  0.92220431  1
  H  H34  1  0.21066157  0.39348271  0.64495788  1
  H  H35  1  0.78934731  0.60651833  0.35503677  1
  H  H36  1  0.14937387  0.72558847  0.45872509  1
  H  H37  1  0.85061057  0.27441860  0.54127831  1
  H  H38  1  0.82720492  0.71739577  0.56490590  1
  H  H39  1  0.17278548  0.28259719  0.43509765  1
  H  H40  1  0.88438837  0.50394506  0.69734288  1
  H  H41  1  0.11562000  0.49604642  0.30265909  1
  C  C42  1  0.04934145  0.27915561  0.90927528  1
  C  C43  1  0.95065827  0.72084310  0.09072699  1
  C  C44  1  0.02721007  0.39178640  0.95746599  1
  C  C45  1  0.97279021  0.60821166  0.04253721  1
  C  C46  1  0.13012804  0.46469416  0.90649621  1
  C  C47  1  0.86987273  0.53530343  0.09350738  1
  C  C48  1  0.89863279  0.42791589  0.05306569  1
  C  C49  1  0.10136857  0.57208183  0.94693793  1
  C  C50  1  0.62494201  0.11009087  0.10131812  1
  C  C51  1  0.37505966  0.88990803  0.89867888  1
  C  C52  1  0.45847135  0.16524318  0.06308768  1
  C  C53  1  0.54153024  0.83475474  0.93690939  1
  C  C54  1  0.47667271  0.15496568  0.94237776  1
  C  C55  1  0.52332890  0.84503173  0.05761941  1
  C  C56  1  0.01109244  0.91587916  0.77059240  1
  C  C57  1  0.98891399  0.08412082  0.22940192  1
  C  C58  1  0.06955952  0.93575537  0.64970278  1
  C  C59  1  0.93044935  0.06424847  0.35029232  1
  C  C60  1  0.10330068  0.04166881  0.63283074  1
  C  C61  1  0.89670426  0.95833579  0.36716822  1
  C  C62  1  0.54817306  0.20757548  0.57437639  1
  C  C63  1  0.45182270  0.79242884  0.42562425  1
  C  C64  1  0.52140249  0.10217377  0.53521894  1
  C  C65  1  0.47859923  0.89782982  0.46477890  1
  C  C66  1  0.45660840  0.10668867  0.42619594  1
  C  C67  1  0.54339456  0.89331441  0.57380129  1
  C  C68  1  0.56522648  0.99259808  0.60747858  1
  C  C69  1  0.43477762  0.00740501  0.39251818  1
  C  C70  1  0.49300019  0.42485916  0.26628668  1
  C  C71  1  0.50700048  0.57514621  0.73371607  1
  C  C72  1  0.43013210  0.46876928  0.15549453  1
  C  C73  1  0.56986673  0.53123450  0.84450832  1
  C  C74  1  0.36587453  0.58938783  0.15170120  1
  C  C75  1  0.63411758  0.41061532  0.84830220  1
  C  C76  1  0.11850950  0.65452053  0.51998509  1
  C  C77  1  0.88148124  0.34548459  0.48001808  1
  C  C78  1  0.95433103  0.65044850  0.57629159  1
  C  C79  1  0.04566273  0.34954907  0.42371172  1
  C  C80  1  0.98085593  0.54083140  0.64291625  1
  C  C81  1  0.01914717  0.45916439  0.35708470  1
  N  N82  1  0.74253795  0.06826473  0.00805604  1
  N  N83  1  0.25746398  0.93173376  0.99194148  1
  N  N84  1  0.64652102  0.09443621  0.91120123  1
  N  N85  1  0.35348090  0.90556170  0.08879583  1
  N  N86  1  0.00981478  1.00574780  0.82642972  1
  N  N87  1  0.99018698  -0.00574894  0.17356796  1
  N  N88  1  0.06741949  0.08274758  0.73905361  1
  N  N89  1  0.93258052  0.91725482  0.26094687  1
  N  N90  1  0.46341492  0.51511341  0.33045321  1
  N  N91  1  0.53658085  0.48489306  0.66954937  1
  N  N92  1  0.38156295  0.61600208  0.25819781  1
  N  N93  1  0.61842566  0.38400296  0.74180556  1
  N  N94  1  0.24273697  0.54985299  0.54983620  1
  N  N95  1  0.75726134  0.45015433  0.45016524  1
  N  N96  1  0.15476296  0.48252688  0.62883572  1
  N  N97  1  0.84524178  0.51747405  0.37116397  1
  O  O98  1  0.98983147  0.20248508  0.97685443  1
  O  O99  1  0.01016748  0.79751350  0.02314757  1
  O  O100  1  0.12452280  0.26942421  0.80214488  1
  O  O101  1  0.87547760  0.73057439  0.19785746  1
  O  O102  1  0.47808866  0.31150559  0.52100205  1
  O  O103  1  0.52190405  0.68849970  0.47900130  1
  O  O104  1  0.64291869  0.18473056  0.66024666  1
  O  O105  1  0.35707828  0.81527350  0.33975353  1
