# generated using pymatgen
data_CrNiH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05954224
_cell_length_b   12.22739818
_cell_length_c   11.36090689
_cell_angle_alpha   79.70378471
_cell_angle_beta   80.89570056
_cell_angle_gamma   70.74075596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiH40C40(N2O)8
_chemical_formula_sum   'Cr1 Ni1 H40 C40 N16 O8'
_cell_volume   1033.95226320
_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
  Ni  Ni0  1  0.00000024  -0.00000083  -0.00000113  1
  Cr  Cr1  1  0.49999658  0.50000317  0.50000164  1
  H  H2  1  0.23555095  0.43945449  0.83380390  1
  H  H3  1  0.76445099  0.56054324  0.16620105  1
  H  H4  1  0.81904108  0.37080493  0.09276318  1
  H  H5  1  0.18096077  0.62919255  0.90724139  1
  H  H6  1  0.71002998  0.09610252  0.82507469  1
  H  H7  1  0.28997304  0.90389545  0.17492264  1
  H  H8  1  0.66130304  0.09989335  0.19118074  1
  H  H9  1  0.33869926  0.90010594  0.80881546  1
  H  H10  1  0.33988681  0.20823633  0.11671329  1
  H  H11  1  0.66011563  0.79176316  0.88328239  1
  H  H12  1  0.37974626  0.18565647  0.87964179  1
  H  H13  1  0.62025620  0.81434069  0.12035467  1
  H  H14  1  0.09504547  0.15665396  0.76359761  1
  H  H15  1  0.90495376  0.84334769  0.23640503  1
  H  H16  1  0.97438780  0.84230335  0.82247139  1
  H  H17  1  0.02561948  0.15769580  0.17752105  1
  H  H18  1  0.09067700  0.87774521  0.58656163  1
  H  H19  1  0.90933850  0.12225766  0.41343317  1
  H  H20  1  0.14949070  0.08612127  0.55274803  1
  H  H21  1  0.85051658  0.91388381  0.44725213  1
  H  H22  1  0.43017686  0.18967127  0.36644692  1
  H  H23  1  0.56982445  0.81033281  0.63354835  1
  H  H24  1  0.62066053  0.98032098  0.69293225  1
  H  H25  1  0.37934434  0.01968217  0.30706212  1
  H  H26  1  0.36915425  0.69742835  0.28014683  1
  H  H27  1  0.63083417  0.30257740  0.71985504  1
  H  H28  1  0.55735942  0.33469671  0.29415866  1
  H  H29  1  0.44264469  0.66530931  0.70584520  1
  H  H30  1  0.41797136  0.42021450  0.08287870  1
  H  H31  1  0.58203304  0.57978705  0.91712463  1
  H  H32  1  0.30789060  0.65556598  0.07548646  1
  H  H33  1  0.69210002  0.34443515  0.92451612  1
  H  H34  1  0.20684484  0.39595871  0.64420501  1
  H  H35  1  0.79316412  0.60404389  0.35579229  1
  H  H36  1  0.14145587  0.72862235  0.45998068  1
  H  H37  1  0.85853090  0.27138402  0.54002305  1
  H  H38  1  0.82063878  0.71918610  0.56566809  1
  H  H39  1  0.17935173  0.28080886  0.43433648  1
  H  H40  1  0.87997743  0.50559180  0.69798986  1
  H  H41  1  0.12002833  0.49440073  0.30201178  1
  C  C42  1  0.04895998  0.28200711  0.90656439  1
  C  C43  1  0.95104024  0.71799267  0.09343764  1
  C  C44  1  0.02719833  0.39347312  0.95534190  1
  C  C45  1  0.97280236  0.60652525  0.04466233  1
  C  C46  1  0.13049901  0.46620382  0.90598499  1
  C  C47  1  0.86950294  0.53379386  0.09401984  1
  C  C48  1  0.89843772  0.42769918  0.05157732  1
  C  C49  1  0.10156369  0.57229831  0.94842756  1
  C  C50  1  0.62711891  0.10883648  0.10109050  1
  C  C51  1  0.37288312  0.89116185  0.89890633  1
  C  C52  1  0.46027694  0.16414174  0.06293530  1
  C  C53  1  0.53972522  0.83585635  0.93706099  1
  C  C54  1  0.47903632  0.15392923  0.94226206  1
  C  C55  1  0.52096577  0.84606808  0.05773444  1
  C  C56  1  0.01043179  0.91744682  0.77489110  1
  C  C57  1  0.98957487  0.08255324  0.22510407  1
  C  C58  1  0.07003789  0.93577846  0.65390303  1
  C  C59  1  0.92997231  0.06422398  0.34609293  1
  C  C60  1  0.10485418  0.04112776  0.63650311  1
  C  C61  1  0.89515164  0.95887599  0.36349600  1
  C  C62  1  0.55074803  0.20557870  0.57554748  1
  C  C63  1  0.44924658  0.79442551  0.42445353  1
  C  C64  1  0.52375349  0.10035787  0.53634420  1
  C  C65  1  0.47624823  0.89964608  0.46365153  1
  C  C66  1  0.45759973  0.10712999  0.42723700  1
  C  C67  1  0.54240395  0.89287343  0.57275788  1
  C  C68  1  0.56660228  0.99063320  0.60793324  1
  C  C69  1  0.43340216  0.00937003  0.39206123  1
  C  C70  1  0.49263340  0.42531002  0.26115581  1
  C  C71  1  0.50736772  0.57469565  0.73884736  1
  C  C72  1  0.42717917  0.46992733  0.15097115  1
  C  C73  1  0.57282091  0.53007570  0.84903277  1
  C  C74  1  0.36587436  0.59034840  0.14811831  1
  C  C75  1  0.63411803  0.40965441  0.85188492  1
  C  C76  1  0.11204736  0.65693449  0.52089819  1
  C  C77  1  0.88794337  0.34306977  0.47910435  1
  C  C78  1  0.94799357  0.65269622  0.57733847  1
  C  C79  1  0.05200026  0.34730277  0.42266539  1
  C  C80  1  0.97583480  0.54273412  0.64307902  1
  C  C81  1  0.02416635  0.45726359  0.35692316  1
  N  N82  1  0.74381212  0.06642410  0.00830831  1
  N  N83  1  0.25618950  0.93357282  0.99168884  1
  N  N84  1  0.64922301  0.09297581  0.91145975  1
  N  N85  1  0.35077935  0.90702128  0.08853720  1
  N  N86  1  0.00691127  1.00846107  0.82904718  1
  N  N87  1  0.99309053  -0.00846162  0.17095060  1
  N  N88  1  0.06928017  0.08244151  0.74271785  1
  N  N89  1  0.93071976  0.91756099  0.25728209  1
  N  N90  1  0.46834263  0.51450629  0.32494232  1
  N  N91  1  0.53165144  0.48550014  0.67506050  1
  N  N92  1  0.38782456  0.61517307  0.25381356  1
  N  N93  1  0.61216439  0.38483185  0.74618915  1
  N  N94  1  0.23698576  0.55280703  0.54949710  1
  N  N95  1  0.76301050  0.44719944  0.45050459  1
  N  N96  1  0.14951323  0.48483150  0.62707768  1
  N  N97  1  0.85048926  0.51517068  0.37292210  1
  O  O98  1  0.98392601  0.20863346  0.97337564  1
  O  O99  1  0.01607150  0.79136637  0.02662381  1
  O  O100  1  0.12939714  0.27036687  0.80048034  1
  O  O101  1  0.87060417  0.72963358  0.19952209  1
  O  O102  1  0.48085505  0.30806618  0.52103553  1
  O  O103  1  0.51913250  0.69193926  0.47897033  1
  O  O104  1  0.64513462  0.18334075  0.66182263  1
  O  O105  1  0.35486301  0.81666274  0.33817686  1
