# generated using pymatgen
data_FeH23C19S(NO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60013477
_cell_length_b   11.62380558
_cell_length_c   12.89092270
_cell_angle_alpha   85.79996053
_cell_angle_beta   79.01999289
_cell_angle_gamma   73.74362157
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH23C19S(NO)6
_chemical_formula_sum   'Fe2 H46 C38 S2 N12 O12'
_cell_volume   1214.21685709
_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
  Fe  Fe0  1  0.05124860  0.26974671  0.69526434  1
  Fe  Fe1  1  0.94874903  0.73025118  0.30473531  1
  H  H2  1  0.83968702  0.27981151  0.55324731  1
  H  H3  1  0.16031318  0.72018407  0.44675260  1
  H  H4  1  0.72252172  0.26487816  0.66163488  1
  H  H5  1  0.27747369  0.73512291  0.33836404  1
  H  H6  1  0.21911531  0.41600517  0.61756955  1
  H  H7  1  0.78087801  0.58399512  0.38242644  1
  H  H8  1  0.37319167  0.96378391  0.21478373  1
  H  H9  1  0.62681674  0.03621535  0.78521882  1
  H  H10  1  0.33023121  0.24913742  0.97880718  1
  H  H11  1  0.66976754  0.75086221  0.02119544  1
  H  H12  1  0.52335205  0.27794369  0.25751685  1
  H  H13  1  0.47665447  0.72205771  0.74248215  1
  H  H14  1  0.55435024  0.96379396  0.34122392  1
  H  H15  1  0.44565559  0.03621060  0.65877943  1
  H  H16  1  0.58743869  0.10137633  0.37499272  1
  H  H17  1  0.41255769  0.89863104  0.62501242  1
  H  H18  1  0.21010851  0.08806004  0.96525448  1
  H  H19  1  0.78989769  0.91193622  0.03474778  1
  H  H20  1  0.35240434  0.95223534  0.99648429  1
  H  H21  1  0.64759760  0.04776103  0.00352147  1
  H  H22  1  0.54133501  0.42136662  0.11061986  1
  H  H23  1  0.45866624  0.57863457  0.88938008  1
  H  H24  1  0.49165257  0.39494434  0.98655740  1
  H  H25  1  0.50835027  0.60505394  0.01344270  1
  H  H26  1  0.26663029  0.92352593  0.41603069  1
  H  H27  1  0.73336880  0.07647692  0.58396299  1
  H  H28  1  0.03316454  0.01906800  0.58088982  1
  H  H29  1  0.96683639  0.98092496  0.41910904  1
  H  H30  1  0.36941058  0.23288064  0.51410932  1
  H  H31  1  0.63058615  0.76711605  0.48589852  1
  H  H32  1  0.91892588  0.14944168  0.09645967  1
  H  H33  1  0.08107747  0.85056023  0.90354107  1
  H  H34  1  0.75893772  0.01322178  0.22774442  1
  H  H35  1  0.24106012  0.98678182  0.77225594  1
  H  H36  1  0.25635341  0.81185770  0.14375172  1
  H  H37  1  0.74364258  0.18814088  0.85625050  1
  H  H38  1  0.19682621  0.50063452  0.94842270  1
  H  H39  1  0.80318110  0.49936470  0.05157318  1
  H  H40  1  0.93637685  0.65864304  0.06000422  1
  H  H41  1  0.06362985  0.34136029  0.93998719  1
  H  H42  1  0.29904255  0.53460508  0.25392253  1
  H  H43  1  0.70095611  0.46539863  0.74607472  1
  H  H44  1  0.07268537  0.37148120  0.46113130  1
  H  H45  1  0.92730888  0.62851699  0.53886255  1
  H  H46  1  0.18502436  0.47953112  0.45642262  1
  H  H47  1  0.81497132  0.52046660  0.54357153  1
  C  C48  1  0.45351973  0.11484677  0.24632324  1
  C  C49  1  0.54648305  0.88515508  0.75367910  1
  C  C50  1  0.38420558  0.05315657  0.18721309  1
  C  C51  1  0.61579925  0.94684345  0.81278954  1
  C  C52  1  0.33531920  0.10117338  0.09215053  1
  C  C53  1  0.66468461  0.89882581  0.90785212  1
  C  C54  1  0.36238962  0.21131958  0.05501790  1
  C  C55  1  0.63761125  0.78868048  0.94498444  1
  C  C56  1  0.43279679  0.27434552  0.11258393  1
  C  C57  1  0.56720479  0.72565517  0.88741741  1
  C  C58  1  0.47364598  0.22717133  0.20990071  1
  C  C59  1  0.52635746  0.77283002  0.79010035  1
  C  C60  1  0.50040471  0.06079890  0.34971721  1
  C  C61  1  0.49959637  0.93920516  0.65028610  1
  C  C62  1  0.25994308  0.03253548  0.03010753  1
  C  C63  1  0.74006054  0.96746263  0.96989620  1
  C  C64  1  0.45296464  0.39541342  0.07248305  1
  C  C65  1  0.54703729  0.60458680  0.92751704  1
  C  C66  1  0.25227039  0.00477971  0.45781304  1
  C  C67  1  0.74772877  0.99522007  0.54218496  1
  C  C68  1  0.13361855  0.05465736  0.54072103  1
  C  C69  1  0.86638011  0.94533860  0.45927841  1
  C  C70  1  0.30517821  0.16563940  0.50781970  1
  C  C71  1  0.69482034  0.83435695  0.49218580  1
  C  C72  1  0.96845845  0.05860736  0.12531549  1
  C  C73  1  0.03154284  0.94139472  0.87468656  1
  C  C74  1  0.88949878  0.99007253  0.19456312  1
  C  C75  1  0.11049936  0.00993015  0.80543746  1
  C  C76  1  0.14105970  0.88248118  0.14731969  1
  C  C77  1  0.85893754  0.11751904  0.85268279  1
  C  C78  1  0.18214973  0.53095596  0.02849043  1
  C  C79  1  0.81785477  0.46904388  0.97150567  1
  C  C80  1  0.05057146  0.60949803  0.08563958  1
  C  C81  1  0.94943260  0.39050336  0.91435427  1
  C  C82  1  0.23429151  0.54665140  0.18733526  1
  C  C83  1  0.76570742  0.45334987  0.81266205  1
  C  C84  1  0.07930327  0.45048565  0.50074582  1
  C  C85  1  0.92069238  0.54951199  0.49924826  1
  S  S86  1  0.40855506  0.30535972  0.73669248  1
  S  S87  1  0.59144006  0.69464075  0.26330855  1
  N  N88  1  0.16731056  0.15514331  0.57126787  1
  N  N89  1  0.83268742  0.84485114  0.42873562  1
  N  N90  1  0.36211733  0.07370025  0.43878356  1
  N  N91  1  0.63788103  0.92629997  0.56121791  1
  N  N92  1  0.99819828  0.88049143  0.20875308  1
  N  N93  1  0.00179723  0.11950999  0.79124768  1
  N  N94  1  0.12637922  0.98886176  0.09263045  1
  N  N95  1  0.87362180  0.01113897  0.90737314  1
  N  N96  1  0.08376782  0.61857891  0.18450960  1
  N  N97  1  0.91623211  0.38142313  0.81548539  1
  N  N98  1  0.29975195  0.49350818  0.09233102  1
  N  N99  1  0.70024986  0.50649192  0.90766700  1
  O  O100  1  0.27998019  0.23669439  0.75421185  1
  O  O101  1  0.72001446  0.76330640  0.24579132  1
  O  O102  1  0.82507742  0.29177346  0.62867469  1
  O  O103  1  0.17491893  0.70822656  0.37132473  1
  O  O104  1  0.57378189  0.21569349  0.71211853  1
  O  O105  1  0.42621245  0.78430699  0.28787853  1
  O  O106  1  0.39690934  0.37204137  0.83171988  1
  O  O107  1  0.60308995  0.62795664  0.16828182  1
  O  O108  1  0.38535347  0.38770559  0.64223529  1
  O  O109  1  0.61463678  0.61229682  0.35776738  1
  O  O110  1  0.09937845  0.42227521  0.60740279  1
  O  O111  1  0.90061703  0.57772241  0.39259121  1
