# generated using pymatgen
data_CoH23C19S(NO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59620666
_cell_length_b   11.61657715
_cell_length_c   12.88269205
_cell_angle_alpha   85.80757919
_cell_angle_beta   78.99898836
_cell_angle_gamma   73.73633900
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoH23C19S(NO)6
_chemical_formula_sum   'Co2 H46 C38 S2 N12 O12'
_cell_volume   1212.00875779
_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
  Co  Co0  1  0.04940822  0.26505681  0.69784482  1
  Co  Co1  1  0.95058742  0.73494056  0.30215584  1
  H  H2  1  0.84683977  0.27744135  0.55620786  1
  H  H3  1  0.15316356  0.72255393  0.44379219  1
  H  H4  1  0.72435700  0.26461689  0.66276211  1
  H  H5  1  0.27563863  0.73538495  0.33723615  1
  H  H6  1  0.21364490  0.41348487  0.61957893  1
  H  H7  1  0.78634972  0.58651260  0.38041905  1
  H  H8  1  0.37319889  0.96322126  0.21537509  1
  H  H9  1  0.62681069  0.03677750  0.78462712  1
  H  H10  1  0.32999522  0.24882050  0.97896748  1
  H  H11  1  0.67000395  0.75117847  0.02103556  1
  H  H12  1  0.52397114  0.27735601  0.25735226  1
  H  H13  1  0.47603538  0.72264509  0.74264688  1
  H  H14  1  0.55134505  0.96464347  0.34304873  1
  H  H15  1  0.44865967  0.03536100  0.65695572  1
  H  H16  1  0.58694563  0.10168914  0.37538076  1
  H  H17  1  0.41304853  0.89831925  0.62462504  1
  H  H18  1  0.21020911  0.08672468  0.96558655  1
  H  H19  1  0.78979684  0.91327168  0.03441592  1
  H  H20  1  0.35275953  0.95150321  0.99697593  1
  H  H21  1  0.64724230  0.04849376  0.00302941  1
  H  H22  1  0.53925785  0.42202049  0.11116857  1
  H  H23  1  0.46074353  0.57798024  0.88883133  1
  H  H24  1  0.48728898  0.39662539  0.98790405  1
  H  H25  1  0.51271478  0.60337263  0.01209568  1
  H  H26  1  0.26519321  0.92608722  0.41826060  1
  H  H27  1  0.73480427  0.07391616  0.58173434  1
  H  H28  1  0.03244372  0.02061228  0.58427733  1
  H  H29  1  0.96755775  0.97938046  0.41572255  1
  H  H30  1  0.36825614  0.23578549  0.51530090  1
  H  H31  1  0.63174006  0.76421167  0.48470780  1
  H  H32  1  0.91908365  0.14768416  0.09679444  1
  H  H33  1  0.08092042  0.85231725  0.90320600  1
  H  H34  1  0.75806940  0.01125042  0.22822518  1
  H  H35  1  0.24192765  0.98875332  0.77177499  1
  H  H36  1  0.25724599  0.81029024  0.14418695  1
  H  H37  1  0.74274879  0.18970858  0.85581586  1
  H  H38  1  0.19354052  0.50144963  0.95165361  1
  H  H39  1  0.80646924  0.49854899  0.04834120  1
  H  H40  1  0.93393956  0.66149880  0.06207215  1
  H  H41  1  0.06606951  0.33850262  0.93791563  1
  H  H42  1  0.29670743  0.53614298  0.25659116  1
  H  H43  1  0.70329086  0.46386103  0.74340528  1
  H  H44  1  0.07085182  0.37146222  0.46035279  1
  H  H45  1  0.92914329  0.62853562  0.53964220  1
  H  H46  1  0.18597562  0.47735027  0.45833989  1
  H  H47  1  0.81402068  0.52264679  0.54165569  1
  C  C48  1  0.45225013  0.11486644  0.24712715  1
  C  C49  1  0.54775448  0.88513530  0.75287493  1
  C  C50  1  0.38367909  0.05277765  0.18776251  1
  C  C51  1  0.61632632  0.94722262  0.81224052  1
  C  C52  1  0.33502388  0.10083619  0.09257690  1
  C  C53  1  0.66498060  0.89916238  0.90742654  1
  C  C54  1  0.36134577  0.21123163  0.05544407  1
  C  C55  1  0.63865636  0.78876768  0.94455850  1
  C  C56  1  0.43093853  0.27460692  0.11335367  1
  C  C57  1  0.56906364  0.72539400  0.88664709  1
  C  C58  1  0.47282839  0.22698721  0.21031726  1
  C  C59  1  0.52717600  0.77301453  0.78968402  1
  C  C60  1  0.49837347  0.06189157  0.35096308  1
  C  C61  1  0.50162646  0.93811292  0.64904062  1
  C  C62  1  0.26012643  0.03171239  0.03068885  1
  C  C63  1  0.73987786  0.96828562  0.96931452  1
  C  C64  1  0.44978079  0.39628294  0.07401383  1
  C  C65  1  0.55022191  0.60371688  0.92598600  1
  C  C66  1  0.25091255  0.00727464  0.46009638  1
  C  C67  1  0.74908478  0.99272575  0.53990153  1
  C  C68  1  0.13324417  0.05633450  0.54409405  1
  C  C69  1  0.86675340  0.94366279  0.45590486  1
  C  C70  1  0.30383732  0.16816506  0.51041036  1
  C  C71  1  0.69615890  0.83183256  0.48959445  1
  C  C72  1  0.96855388  0.05671908  0.12576811  1
  C  C73  1  0.03144656  0.94328275  0.87423376  1
  C  C74  1  0.88881814  0.98795412  0.19482068  1
  C  C75  1  0.11118042  0.01204803  0.80517920  1
  C  C76  1  0.14166777  0.88083311  0.14805935  1
  C  C77  1  0.85832785  0.11916758  0.85194296  1
  C  C78  1  0.17881375  0.53197802  0.03167127  1
  C  C79  1  0.82119250  0.46802134  0.96832356  1
  C  C80  1  0.04808731  0.61242128  0.08825906  1
  C  C81  1  0.95191714  0.38757949  0.91173344  1
  C  C82  1  0.23165953  0.54911054  0.18992064  1
  C  C83  1  0.76833907  0.45089038  0.81007571  1
  C  C84  1  0.07850482  0.44924056  0.50130484  1
  C  C85  1  0.92149092  0.55075683  0.49869036  1
  S  S86  1  0.40696105  0.30415855  0.73664777  1
  S  S87  1  0.59303285  0.69584314  0.26335381  1
  N  N88  1  0.16692901  0.15683777  0.57480035  1
  N  N89  1  0.83306641  0.84315855  0.42520389  1
  N  N90  1  0.36009582  0.07659069  0.44045094  1
  N  N91  1  0.63990117  0.92341142  0.55955110  1
  N  N92  1  0.99808772  0.87881773  0.20900588  1
  N  N93  1  0.00190777  0.12118339  0.79099414  1
  N  N94  1  0.12707763  0.98755013  0.09371386  1
  N  N95  1  0.87292296  0.01245053  0.90628941  1
  N  N96  1  0.08206056  0.62266583  0.18645161  1
  N  N97  1  0.91793930  0.37733532  0.81354225  1
  N  N98  1  0.29631737  0.49410675  0.09538506  1
  N  N99  1  0.70368548  0.50589277  0.90461206  1
  O  O100  1  0.27750734  0.23622296  0.75447755  1
  O  O101  1  0.72248494  0.76377958  0.24552660  1
  O  O102  1  0.82449562  0.29455219  0.63110730  1
  O  O103  1  0.17550155  0.70544808  0.36889160  1
  O  O104  1  0.57250557  0.21427181  0.71181290  1
  O  O105  1  0.42748779  0.78573005  0.28818496  1
  O  O106  1  0.39541185  0.37099413  0.83192951  1
  O  O107  1  0.60458779  0.62900611  0.16807175  1
  O  O108  1  0.38343316  0.38672105  0.64245285  1
  O  O109  1  0.61655700  0.61328178  0.35754936  1
  O  O110  1  0.09522435  0.41943708  0.60831568  1
  O  O111  1  0.90477255  0.58055686  0.39167925  1
