# generated using pymatgen
data_CrH23C19S(NO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59293238
_cell_length_b   11.61555532
_cell_length_c   12.88189122
_cell_angle_alpha   85.79803829
_cell_angle_beta   79.00710763
_cell_angle_gamma   73.74448326
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrH23C19S(NO)6
_chemical_formula_sum   'Cr2 H46 C38 S2 N12 O12'
_cell_volume   1211.44260713
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.05208060  0.26612838  0.69722806  1
  Cr  Cr1  1  0.94791546  0.73387008  0.30277193  1
  H  H2  1  0.85333347  0.27744214  0.55906025  1
  H  H3  1  0.14666922  0.72255372  0.44093872  1
  H  H4  1  0.73019103  0.26406798  0.66571626  1
  H  H5  1  0.26980677  0.73593288  0.33428193  1
  H  H6  1  0.21368236  0.41352793  0.62021414  1
  H  H7  1  0.78631183  0.58647170  0.37978265  1
  H  H8  1  0.37137013  0.96379294  0.21574434  1
  H  H9  1  0.62863924  0.03620581  0.78425851  1
  H  H10  1  0.32861120  0.24877535  0.97945946  1
  H  H11  1  0.67138703  0.75122382  0.02054386  1
  H  H12  1  0.52492560  0.27706374  0.25715167  1
  H  H13  1  0.47508115  0.72293714  0.74284749  1
  H  H14  1  0.55312730  0.96407981  0.34286592  1
  H  H15  1  0.44687819  0.03592371  0.65713909  1
  H  H16  1  0.58699261  0.10168424  0.37530884  1
  H  H17  1  0.41300160  0.89832394  0.62469760  1
  H  H18  1  0.21054454  0.08614695  0.96546742  1
  H  H19  1  0.78946152  0.91385048  0.03453569  1
  H  H20  1  0.35301227  0.95090258  0.99708152  1
  H  H21  1  0.64699042  0.04909428  0.00292353  1
  H  H22  1  0.53916902  0.42154525  0.11139610  1
  H  H23  1  0.46083097  0.57845616  0.88860447  1
  H  H24  1  0.48844116  0.39592426  0.98765751  1
  H  H25  1  0.51156286  0.60407470  0.01234238  1
  H  H26  1  0.26611321  0.92532174  0.41742921  1
  H  H27  1  0.73388521  0.07468103  0.58256463  1
  H  H28  1  0.03364231  0.02010820  0.58515000  1
  H  H29  1  0.96635974  0.97988415  0.41484965  1
  H  H30  1  0.36959063  0.23596467  0.51269814  1
  H  H31  1  0.63040681  0.76403144  0.48731024  1
  H  H32  1  0.91957115  0.14765405  0.09640785  1
  H  H33  1  0.08043247  0.85234702  0.90359269  1
  H  H34  1  0.75735615  0.01143702  0.22800037  1
  H  H35  1  0.24264032  0.98856694  0.77199874  1
  H  H36  1  0.25769549  0.80988173  0.14299371  1
  H  H37  1  0.74229967  0.19011636  0.85700915  1
  H  H38  1  0.19404787  0.50019109  0.95118089  1
  H  H39  1  0.80595944  0.49980897  0.04881463  1
  H  H40  1  0.93432427  0.66232542  0.06180055  1
  H  H41  1  0.06568271  0.33767713  0.93818942  1
  H  H42  1  0.29750190  0.53460634  0.25628620  1
  H  H43  1  0.70249636  0.46539817  0.74371065  1
  H  H44  1  0.06887427  0.37101465  0.45983563  1
  H  H45  1  0.93112057  0.62898291  0.54015951  1
  H  H46  1  0.18687691  0.47496318  0.46047482  1
  H  H47  1  0.81311821  0.52503388  0.53951963  1
  C  C48  1  0.45267018  0.11466313  0.24690330  1
  C  C49  1  0.54733494  0.88533798  0.75309872  1
  C  C50  1  0.38334577  0.05277851  0.18780752  1
  C  C51  1  0.61665998  0.94722122  0.81219510  1
  C  C52  1  0.33466693  0.10057809  0.09269240  1
  C  C53  1  0.66533773  0.89942058  0.90731020  1
  C  C54  1  0.36112542  0.21091307  0.05558748  1
  C  C55  1  0.63887679  0.78908615  0.94441471  1
  C  C56  1  0.43078635  0.27431689  0.11339583  1
  C  C57  1  0.56921640  0.72568337  0.88660545  1
  C  C58  1  0.47328393  0.22679781  0.21025401  1
  C  C59  1  0.52672121  0.77320294  0.78974676  1
  C  C60  1  0.49945911  0.06124227  0.35042578  1
  C  C61  1  0.50054213  0.93876131  0.64957786  1
  C  C62  1  0.26026072  0.03121339  0.03068523  1
  C  C63  1  0.73974273  0.96878454  0.96931843  1
  C  C64  1  0.45026775  0.39561120  0.07366921  1
  C  C65  1  0.54973435  0.60438892  0.92633055  1
  C  C66  1  0.25110817  0.00621806  0.45977458  1
  C  C67  1  0.74888918  0.99378314  0.54022229  1
  C  C68  1  0.13413880  0.05516157  0.54355447  1
  C  C69  1  0.86585892  0.94483491  0.45644398  1
  C  C70  1  0.30621853  0.16760617  0.50805388  1
  C  C71  1  0.69377776  0.83239147  0.49195025  1
  C  C72  1  0.96802006  0.05697532  0.12579971  1
  C  C73  1  0.03198104  0.94302586  0.87420157  1
  C  C74  1  0.88814336  0.98849662  0.19461364  1
  C  C75  1  0.11185386  0.01150564  0.80538632  1
  C  C76  1  0.14216914  0.88072588  0.14710779  1
  C  C77  1  0.85782632  0.11927415  0.85289484  1
  C  C78  1  0.17890699  0.53160640  0.03080385  1
  C  C79  1  0.82109749  0.46839411  0.96919170  1
  C  C80  1  0.04860412  0.61192790  0.08709222  1
  C  C81  1  0.95139993  0.38807442  0.91290108  1
  C  C82  1  0.23319947  0.54718898  0.18931056  1
  C  C83  1  0.76679895  0.45281282  0.81068617  1
  C  C84  1  0.07702176  0.44830320  0.50123017  1
  C  C85  1  0.92297349  0.55169395  0.49876506  1
  S  S86  1  0.40388571  0.30709184  0.73404302  1
  S  S87  1  0.59610907  0.69290902  0.26595878  1
  N  N88  1  0.16860200  0.15686958  0.57374888  1
  N  N89  1  0.83139472  0.84312538  0.42625428  1
  N  N90  1  0.36072874  0.07586277  0.43938410  1
  N  N91  1  0.63926815  0.92413871  0.56061651  1
  N  N92  1  0.99782117  0.87768695  0.20896669  1
  N  N93  1  0.00217310  0.12231422  0.79103408  1
  N  N94  1  0.12670528  0.98739261  0.09374436  1
  N  N95  1  0.87329569  0.01260718  0.90625956  1
  N  N96  1  0.08242941  0.62149326  0.18653600  1
  N  N97  1  0.91757016  0.37850956  0.81345866  1
  N  N98  1  0.29661291  0.49319482  0.09484531  1
  N  N99  1  0.70338855  0.50680563  0.90515234  1
  O  O100  1  0.26887233  0.23983070  0.74954453  1
  O  O101  1  0.73112315  0.76016965  0.25045810  1
  O  O102  1  0.83399522  0.29057021  0.63487741  1
  O  O103  1  0.16600368  0.70942907  0.36512104  1
  O  O104  1  0.56727286  0.21660414  0.70881203  1
  O  O105  1  0.43272275  0.78339787  0.29118723  1
  O  O106  1  0.38999947  0.37013963  0.83102499  1
  O  O107  1  0.60999886  0.62985927  0.16897737  1
  O  O108  1  0.38003064  0.39095514  0.64111255  1
  O  O109  1  0.61995884  0.60904759  0.35889085  1
  O  O110  1  0.09487598  0.41474664  0.60959400  1
  O  O111  1  0.90511999  0.58525008  0.39040073  1
