# generated using pymatgen
data_CrCoH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06465625
_cell_length_b   12.22214114
_cell_length_c   11.36873154
_cell_angle_alpha   79.72060725
_cell_angle_beta   80.90154264
_cell_angle_gamma   70.75960842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCoH40C40(N2O)8
_chemical_formula_sum   'Cr1 Co1 H40 C40 N16 O8'
_cell_volume   1035.04584122
_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
  Co  Co0  1  -0.00001567  -0.00020903  0.00001526  1
  Cr  Cr1  1  0.49999557  0.50000208  0.50000131  1
  H  H2  1  0.23397422  0.43914546  0.83330039  1
  H  H3  1  0.76601816  0.56081688  0.16671119  1
  H  H4  1  0.82064704  0.37054732  0.09522799  1
  H  H5  1  0.17933720  0.62941407  0.90478956  1
  H  H6  1  0.71045752  0.09573624  0.82507925  1
  H  H7  1  0.28948981  0.90434270  0.17489484  1
  H  H8  1  0.66221452  0.09965418  0.19167508  1
  H  H9  1  0.33782799  0.90038405  0.80829817  1
  H  H10  1  0.34107877  0.20832710  0.11696701  1
  H  H11  1  0.65891909  0.79165052  0.88305588  1
  H  H12  1  0.38018629  0.18512871  0.88047193  1
  H  H13  1  0.61976912  0.81486168  0.11954736  1
  H  H14  1  0.09403175  0.15683039  0.76477719  1
  H  H15  1  0.90595850  0.84320663  0.23535008  1
  H  H16  1  0.97274528  0.84165003  0.81961892  1
  H  H17  1  0.02722540  0.15837239  0.18033024  1
  H  H18  1  0.09230932  0.87836942  0.58483071  1
  H  H19  1  0.90774267  0.12168937  0.41512682  1
  H  H20  1  0.14992865  0.08708686  0.55306815  1
  H  H21  1  0.85008038  0.91297575  0.44697959  1
  H  H22  1  0.43064894  0.18906181  0.36557203  1
  H  H23  1  0.56934966  0.81094519  0.63442364  1
  H  H24  1  0.62020161  0.98136367  0.69267953  1
  H  H25  1  0.37979868  0.01864247  0.30731560  1
  H  H26  1  0.36957744  0.69760420  0.28006977  1
  H  H27  1  0.63041762  0.30239641  0.71992715  1
  H  H28  1  0.55714265  0.33480114  0.29416643  1
  H  H29  1  0.44287077  0.66520223  0.70583876  1
  H  H30  1  0.41765753  0.42027359  0.08306482  1
  H  H31  1  0.58235258  0.57971778  0.91694140  1
  H  H32  1  0.30795617  0.65554137  0.07555157  1
  H  H33  1  0.69208187  0.34445349  0.92443439  1
  H  H34  1  0.20571772  0.39579789  0.64580904  1
  H  H35  1  0.79428104  0.60420609  0.35421094  1
  H  H36  1  0.14276849  0.72803515  0.46067985  1
  H  H37  1  0.85721806  0.27197197  0.53933068  1
  H  H38  1  0.82130473  0.71936217  0.56560553  1
  H  H39  1  0.17868349  0.28063505  0.43439924  1
  H  H40  1  0.87920429  0.50613656  0.69840732  1
  H  H41  1  0.12079474  0.49385977  0.30159781  1
  C  C42  1  0.04841873  0.28097785  0.90807440  1
  C  C43  1  0.95159460  0.71897698  0.09190236  1
  C  C44  1  0.02716070  0.39278863  0.95624476  1
  C  C45  1  0.97283035  0.60716611  0.04375798  1
  C  C46  1  0.12943995  0.46593641  0.90568046  1
  C  C47  1  0.87055823  0.53401537  0.09433472  1
  C  C48  1  0.89949359  0.42740141  0.05281660  1
  C  C49  1  0.10050920  0.57254794  0.94719804  1
  C  C50  1  0.62793643  0.10900921  0.10160830  1
  C  C51  1  0.37208114  0.89102121  0.89837338  1
  C  C52  1  0.46131756  0.16415128  0.06326162  1
  C  C53  1  0.53867791  0.83584999  0.93674583  1
  C  C54  1  0.47976352  0.15387238  0.94262615  1
  C  C55  1  0.52021084  0.84614245  0.05738053  1
  C  C56  1  0.00965088  0.91684255  0.77307020  1
  C  C57  1  0.99031443  0.08318356  0.22688604  1
  C  C58  1  0.07033824  0.93618409  0.65257112  1
  C  C59  1  0.92967851  0.06385985  0.34740596  1
  C  C60  1  0.10500771  0.04155553  0.63630490  1
  C  C61  1  0.89502372  0.95847922  0.36373183  1
  C  C62  1  0.55086402  0.20623779  0.57441663  1
  C  C63  1  0.44913531  0.79376869  0.42557761  1
  C  C64  1  0.52399854  0.10070964  0.53560713  1
  C  C65  1  0.47600502  0.89929628  0.46438681  1
  C  C66  1  0.45823061  0.10673137  0.42662179  1
  C  C67  1  0.54177366  0.89327433  0.57337189  1
  C  C68  1  0.56632482  0.99129618  0.60777324  1
  C  C69  1  0.43367853  0.00870998  0.39222076  1
  C  C70  1  0.49264281  0.42546351  0.26110344  1
  C  C71  1  0.50735513  0.57453741  0.73890298  1
  C  C72  1  0.42727346  0.46996433  0.15112221  1
  C  C73  1  0.57272841  0.53003188  0.84888183  1
  C  C74  1  0.36589442  0.59041845  0.14818238  1
  C  C75  1  0.63410614  0.40957884  0.85181629  1
  C  C76  1  0.11262703  0.65638096  0.52119509  1
  C  C77  1  0.88736173  0.34362194  0.47880899  1
  C  C78  1  0.94837402  0.65277040  0.57762004  1
  C  C79  1  0.05161679  0.34722832  0.42238301  1
  C  C80  1  0.97545846  0.54302559  0.64376065  1
  C  C81  1  0.02453839  0.45697357  0.35624433  1
  N  N82  1  0.74455003  0.06662338  0.00849486  1
  N  N83  1  0.25547785  0.93349095  0.99145700  1
  N  N84  1  0.65007832  0.09335251  0.91157326  1
  N  N85  1  0.34990330  0.90668742  0.08840985  1
  N  N86  1  0.00588717  1.00774088  0.82809085  1
  N  N87  1  0.99402635  -0.00772528  0.17189357  1
  N  N88  1  0.06888545  0.08231328  0.74302726  1
  N  N89  1  0.93119941  0.91767706  0.25704354  1
  N  N90  1  0.46805455  0.51461609  0.32497791  1
  N  N91  1  0.53193566  0.48538801  0.67502516  1
  N  N92  1  0.38754196  0.61528074  0.25385072  1
  N  N93  1  0.61243943  0.38472077  0.74615120  1
  N  N94  1  0.23688470  0.55201824  0.54991874  1
  N  N95  1  0.76310805  0.44798548  0.45008507  1
  N  N96  1  0.14885634  0.48466275  0.62791740  1
  N  N97  1  0.85114088  0.51534112  0.37208867  1
  O  O98  1  0.98434619  0.20733125  0.97555960  1
  O  O99  1  0.01573750  0.79259073  0.02437981  1
  O  O100  1  0.12719013  0.26914461  0.80171129  1
  O  O101  1  0.87282662  0.73083830  0.19824316  1
  O  O102  1  0.48178764  0.30868336  0.51951613  1
  O  O103  1  0.51820475  0.69132360  0.48048223  1
  O  O104  1  0.64417653  0.18420362  0.66117351  1
  O  O105  1  0.35583224  0.81580305  0.33881582  1
