# generated using pymatgen
data_Cr3H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50385488
_cell_length_b   11.10763953
_cell_length_c   11.35331325
_cell_angle_alpha   90.96099575
_cell_angle_beta   111.15030325
_cell_angle_gamma   89.46793871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3H36C36S4(NO8)2
_chemical_formula_sum   'Cr3 H36 C36 S4 N2 O16'
_cell_volume   1000.02125144
_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
  Cr  Cr0  1  0.82237141  0.83780411  0.92555466  1
  Cr  Cr1  1  0.17734190  0.16223037  0.07416035  1
  Cr  Cr2  1  0.50000745  0.00001321  0.00003833  1
  H  H3  1  0.92143977  0.01206265  0.83037894  1
  H  H4  1  0.07826746  0.98786560  0.17006829  1
  H  H5  1  0.80089578  0.93166320  0.71666292  1
  H  H6  1  0.19915257  0.06799681  0.28363146  1
  H  H7  1  0.67134355  0.52701761  0.07243709  1
  H  H8  1  0.32876697  0.47296944  0.92748022  1
  H  H9  1  0.58662166  0.35712338  0.17500896  1
  H  H10  1  0.41343623  0.64292344  0.82493581  1
  H  H11  1  0.48742544  0.39631827  0.35396749  1
  H  H12  1  0.51262282  0.60376443  0.64594640  1
  H  H13  1  0.47911772  0.60781096  0.43140070  1
  H  H14  1  0.52096374  0.39226612  0.56846585  1
  H  H15  1  0.10783356  0.87060581  0.70260131  1
  H  H16  1  0.89228697  0.12939564  0.29747783  1
  H  H17  1  0.87944024  0.86231533  0.49292267  1
  H  H18  1  0.12073211  0.13768403  0.50719363  1
  H  H19  1  0.94690126  0.83224347  0.29886118  1
  H  H20  1  0.05320606  0.16779677  0.70126658  1
  H  H21  1  0.24750346  0.81368887  0.31677354  1
  H  H22  1  0.75258339  0.18630970  0.68329893  1
  H  H23  1  0.76600182  0.18683204  0.00725137  1
  H  H24  1  0.23367670  0.81256898  0.99267281  1
  H  H25  1  0.90846439  0.71164390  0.70380519  1
  H  H26  1  0.09153833  0.28847956  0.29616562  1
  H  H27  1  0.93603830  0.58077841  0.57258152  1
  H  H28  1  0.06394342  0.41925106  0.42746668  1
  H  H29  1  0.83276882  0.44050336  0.56902532  1
  H  H30  1  0.16722503  0.55955737  0.43110954  1
  H  H31  1  0.05616445  0.44950233  0.64022807  1
  H  H32  1  0.94379126  0.55056291  0.35991168  1
  H  H33  1  0.80766547  0.43185754  0.85030126  1
  H  H34  1  0.19231151  0.56816097  0.14976287  1
  H  H35  1  0.03145338  0.44187980  0.92046742  1
  H  H36  1  0.96855709  0.55813950  0.07958387  1
  H  H37  1  0.93840979  0.34909442  0.78422855  1
  H  H38  1  0.06156188  0.65104614  0.21577418  1
  C  C39  1  0.56531999  0.68541426  0.29262382  1
  C  C40  1  0.43484537  0.31464838  0.70723521  1
  C  C41  1  0.61778044  0.66394540  0.18844628  1
  C  C42  1  0.38246302  0.33614331  0.81144439  1
  C  C43  1  0.62773474  0.54420305  0.15035382  1
  C  C44  1  0.37240825  0.45584570  0.84956977  1
  C  C45  1  0.58098220  0.44870510  0.20883677  1
  C  C46  1  0.41911969  0.55135441  0.79110070  1
  C  C47  1  0.52622343  0.47091103  0.30941089  1
  C  C48  1  0.47385931  0.52915738  0.69050724  1
  C  C49  1  0.52020044  0.58899208  0.35221112  1
  C  C50  1  0.47990760  0.41108112  0.64766548  1
  C  C51  1  0.65613986  0.76347858  0.11646783  1
  C  C52  1  0.34393914  0.23669392  0.88339367  1
  C  C53  1  0.34696895  0.83187479  0.52048002  1
  C  C54  1  0.65318103  0.16809306  0.47961125  1
  C  C55  1  0.31136165  0.84487681  0.63286053  1
  C  C56  1  0.68885406  0.15509322  0.36726917  1
  C  C57  1  0.13994952  0.85668396  0.61877380  1
  C  C58  1  0.86022754  0.14329153  0.38133169  1
  C  C59  1  0.01051749  0.85201707  0.50054353  1
  C  C60  1  0.98964532  0.14796532  0.49957337  1
  C  C61  1  0.04827058  0.83640951  0.39142983  1
  C  C62  1  0.95186267  0.16356379  0.60868178  1
  C  C63  1  0.21665425  0.82614417  0.40156623  1
  C  C64  1  0.78346957  0.17382873  0.59852922  1
  C  C65  1  0.44167401  0.84913251  0.76422113  1
  C  C66  1  0.55854755  0.15089788  0.23593697  1
  C  C67  1  0.82141378  0.11150362  0.97154031  1
  C  C68  1  0.17811012  0.88811643  0.02800102  1
  C  C69  1  0.91054322  0.64507449  0.77554881  1
  C  C70  1  0.08931785  0.35506995  0.22439827  1
  C  C71  1  0.93793668  0.49857425  0.62493968  1
  C  C72  1  0.06203383  0.50150588  0.37517000  1
  C  C73  1  0.92498900  0.43339173  0.83060844  1
  C  C74  1  0.07498934  0.56671189  0.16945841  1
  S  S75  1  0.55788441  0.83174049  0.35033322  1
  S  S76  1  0.44217282  0.16825043  0.64965092  1
  S  S77  1  0.55775456  0.82306181  0.53227593  1
  S  S78  1  0.44237912  0.17692212  0.46780202  1
  N  N79  1  0.92375562  0.53063980  0.74579906  1
  N  N80  1  0.07621438  0.46949821  0.25430029  1
  O  O81  1  0.74749738  0.74062688  0.04975404  1
  O  O82  1  0.25240723  0.25967499  0.94993724  1
  O  O83  1  0.59578832  0.86665126  0.12551660  1
  O  O84  1  0.40426251  0.13346838  0.87447488  1
  O  O85  1  0.59587309  0.82088272  0.78258478  1
  O  O86  1  0.40439367  0.17918656  0.21761841  1
  O  O87  1  0.38999345  0.87666709  0.85349779  1
  O  O88  1  0.61025504  0.12334302  0.14664077  1
  O  O89  1  0.75752716  0.00659225  0.96932894  1
  O  O90  1  0.24234295  0.99292494  0.03076247  1
  O  O91  1  0.94444280  0.13122265  0.93403350  1
  O  O92  1  0.05440519  0.86852159  0.06482337  1
  O  O93  1  0.90137308  0.67877453  0.88139810  1
  O  O94  1  0.09822338  0.32144600  0.11847391  1
  O  O95  1  0.89874585  0.92732352  0.79592346  1
  O  O96  1  0.10103001  0.07246986  0.20453127  1
