# generated using pymatgen
data_Fe2NiH36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50384102
_cell_length_b   11.10931307
_cell_length_c   11.35331327
_cell_angle_alpha   90.95090670
_cell_angle_beta   111.13567678
_cell_angle_gamma   89.47160539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiH36C36S4(NO8)2
_chemical_formula_sum   'Fe2 Ni1 H36 C36 S4 N2 O16'
_cell_volume   1000.27196476
_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
  Fe  Fe0  1  0.82349891  0.83666530  0.93027916  1
  Fe  Fe1  1  0.17649607  0.16334413  0.06971890  1
  Ni  Ni2  1  0.49999927  0.00000267  -0.00000014  1
  H  H3  1  0.91907301  0.01124483  0.82920683  1
  H  H4  1  0.08091131  0.98876447  0.17078276  1
  H  H5  1  0.79976735  0.93409004  0.71439152  1
  H  H6  1  0.20022439  0.06591024  0.28559953  1
  H  H7  1  0.67118053  0.52883447  0.07376552  1
  H  H8  1  0.32885635  0.47118073  0.92624383  1
  H  H9  1  0.58651757  0.35755589  0.17496755  1
  H  H10  1  0.41351875  0.64244993  0.82502883  1
  H  H11  1  0.48684158  0.39553720  0.35376645  1
  H  H12  1  0.51317265  0.60445469  0.64622062  1
  H  H13  1  0.47875075  0.60662960  0.43272161  1
  H  H14  1  0.52126144  0.39335617  0.56727960  1
  H  H15  1  0.10552207  0.87216458  0.70235855  1
  H  H16  1  0.89447109  0.12783724  0.29764247  1
  H  H17  1  0.87713691  0.86221417  0.49201770  1
  H  H18  1  0.12285764  0.13778264  0.50798290  1
  H  H19  1  0.94652379  0.83350405  0.29830046  1
  H  H20  1  0.05347358  0.16648404  0.70170305  1
  H  H21  1  0.24691839  0.81454107  0.31724806  1
  H  H22  1  0.75307939  0.18544752  0.68275790  1
  H  H23  1  0.76355306  0.19367343  0.01232720  1
  H  H24  1  0.23642742  0.80633833  0.98765988  1
  H  H25  1  0.90832546  0.70979366  0.70610668  1
  H  H26  1  0.09168098  0.29020164  0.29388952  1
  H  H27  1  0.93597621  0.57936388  0.57093768  1
  H  H28  1  0.06400939  0.42062224  0.42905933  1
  H  H29  1  0.83306905  0.43867273  0.56603169  1
  H  H30  1  0.16691801  0.56131559  0.43397635  1
  H  H31  1  0.05656432  0.44786343  0.63772603  1
  H  H32  1  0.94342383  0.55212482  0.36227530  1
  H  H33  1  0.80816954  0.43154783  0.84931695  1
  H  H34  1  0.19183402  0.56846134  0.15069937  1
  H  H35  1  0.03107223  0.44213073  0.91858473  1
  H  H36  1  0.96893314  0.55786753  0.08141865  1
  H  H37  1  0.93857754  0.34594170  0.78472772  1
  H  H38  1  0.06140730  0.65405697  0.21527976  1
  C  C39  1  0.56309429  0.68537256  0.29358285  1
  C  C40  1  0.43691426  0.31462595  0.70642323  1
  C  C41  1  0.61332320  0.66476680  0.18902573  1
  C  C42  1  0.38669053  0.33523996  0.81098137  1
  C  C43  1  0.62606070  0.54542158  0.15109685  1
  C  C44  1  0.37396715  0.45458752  0.84890894  1
  C  C45  1  0.58061244  0.44907680  0.20927069  1
  C  C46  1  0.41941336  0.55092639  0.79072617  1
  C  C47  1  0.52591749  0.47055563  0.30998596  1
  C  C48  1  0.47409845  0.52943964  0.69000700  1
  C  C49  1  0.51973857  0.58821554  0.35350070  1
  C  C50  1  0.48027264  0.41177675  0.64649874  1
  C  C51  1  0.65157067  0.76488435  0.11649351  1
  C  C52  1  0.34843105  0.23512698  0.88351228  1
  C  C53  1  0.34519278  0.83205513  0.52101705  1
  C  C54  1  0.65480437  0.16793922  0.47898824  1
  C  C55  1  0.30802805  0.84634756  0.63201601  1
  C  C56  1  0.69196731  0.15365265  0.36798754  1
  C  C57  1  0.13744572  0.85768784  0.61840436  1
  C  C58  1  0.86254831  0.14231252  0.38159739  1
  C  C59  1  0.00837358  0.85200550  0.49985972  1
  C  C60  1  0.99162169  0.14799190  0.50014190  1
  C  C61  1  0.04721282  0.83630446  0.39119076  1
  C  C62  1  0.95278473  0.16368818  0.60881307  1
  C  C63  1  0.21553335  0.82579708  0.40182951  1
  C  C64  1  0.78446469  0.17419486  0.59817548  1
  C  C65  1  0.43964071  0.85065051  0.76352929  1
  C  C66  1  0.56035332  0.14935472  0.23647451  1
  C  C67  1  0.80425838  0.11419506  0.97093356  1
  C  C68  1  0.19573322  0.88581311  0.02906389  1
  C  C69  1  0.91404515  0.64182087  0.77734274  1
  C  C70  1  0.08595535  0.35817841  0.22265543  1
  C  C71  1  0.93806043  0.49661220  0.62262039  1
  C  C72  1  0.06192929  0.50337696  0.37738193  1
  C  C73  1  0.92497858  0.43139556  0.82886578  1
  C  C74  1  0.07501855  0.56860595  0.17114181  1
  S  S75  1  0.55586598  0.83169990  0.35037664  1
  S  S76  1  0.44413274  0.16829635  0.64963120  1
  S  S77  1  0.55511282  0.82184015  0.53130960  1
  S  S78  1  0.44488479  0.17814643  0.46869734  1
  N  N79  1  0.92356066  0.52750421  0.74322746  1
  N  N80  1  0.07643548  0.47249282  0.25677512  1
  O  O81  1  0.74386172  0.73979254  0.05251673  1
  O  O82  1  0.25614176  0.26022338  0.94748862  1
  O  O83  1  0.59061079  0.86795760  0.12564616  1
  O  O84  1  0.40937862  0.13204932  0.87435614  1
  O  O85  1  0.59071327  0.82180125  0.77743574  1
  O  O86  1  0.40928078  0.17820508  0.22256882  1
  O  O87  1  0.38900385  0.87772478  0.85334581  1
  O  O88  1  0.61098656  0.12228246  0.14665652  1
  O  O89  1  0.72950636  0.01422129  0.96837030  1
  O  O90  1  0.27048932  0.98578597  0.03163238  1
  O  O91  1  0.92425175  0.12711426  0.93031022  1
  O  O92  1  0.07574373  0.87289141  0.06969081  1
  O  O93  1  0.91189462  0.67126267  0.88444996  1
  O  O94  1  0.08810308  0.32874405  0.11554562  1
  O  O95  1  0.90286830  0.92884238  0.78912623  1
  O  O96  1  0.09712030  0.07116449  0.21086819  1
