# generated using pymatgen
data_VFe2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50528810
_cell_length_b   11.11118641
_cell_length_c   11.35530219
_cell_angle_alpha   90.94020396
_cell_angle_beta   111.14385225
_cell_angle_gamma   89.48234561
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFe2H36C36S4(NO8)2
_chemical_formula_sum   'V1 Fe2 H36 C36 S4 N2 O16'
_cell_volume   1000.73449023
_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  0.82691722  0.83422154  0.92926432  1
  Fe  Fe1  1  0.17307563  0.16578593  0.07073379  1
  V  V2  1  0.49999584  0.00000442  0.00000069  1
  H  H3  1  0.91797188  0.01114839  0.82753959  1
  H  H4  1  0.08201032  0.98885786  0.17245032  1
  H  H5  1  0.79979344  0.93338368  0.71274753  1
  H  H6  1  0.20019845  0.06661408  0.28724376  1
  H  H7  1  0.67126887  0.52905863  0.07372156  1
  H  H8  1  0.32876893  0.47095594  0.92628705  1
  H  H9  1  0.58663999  0.35793578  0.17517655  1
  H  H10  1  0.41339635  0.64206977  0.82481837  1
  H  H11  1  0.48716032  0.39610528  0.35388762  1
  H  H12  1  0.51285442  0.60388844  0.64609947  1
  H  H13  1  0.47877559  0.60703480  0.43257912  1
  H  H14  1  0.52123698  0.39295242  0.56742047  1
  H  H15  1  0.10460268  0.87150008  0.70267687  1
  H  H16  1  0.89538975  0.12850162  0.29732478  1
  H  H17  1  0.87738408  0.86220312  0.49225191  1
  H  H18  1  0.12261042  0.13779444  0.50774881  1
  H  H19  1  0.94740167  0.83281890  0.29891509  1
  H  H20  1  0.05259703  0.16717098  0.70108828  1
  H  H21  1  0.24784945  0.81432501  0.31830237  1
  H  H22  1  0.75215137  0.18566363  0.68170493  1
  H  H23  1  0.76438813  0.19559277  0.01265127  1
  H  H24  1  0.23559509  0.80442083  0.98733692  1
  H  H25  1  0.90869254  0.70946288  0.70554564  1
  H  H26  1  0.09131380  0.29053166  0.29444986  1
  H  H27  1  0.93594853  0.57912004  0.57088725  1
  H  H28  1  0.06403718  0.42086624  0.42910960  1
  H  H29  1  0.83299116  0.43843561  0.56580302  1
  H  H30  1  0.16699568  0.56155314  0.43420410  1
  H  H31  1  0.05663035  0.44762729  0.63743617  1
  H  H32  1  0.94335773  0.55236081  0.36256407  1
  H  H33  1  0.80816727  0.43150218  0.84916323  1
  H  H34  1  0.19183697  0.56850773  0.15085328  1
  H  H35  1  0.03097710  0.44210552  0.91842829  1
  H  H36  1  0.96902843  0.55789373  0.08157504  1
  H  H37  1  0.93842917  0.34576083  0.78452546  1
  H  H38  1  0.06155560  0.65423727  0.21548251  1
  C  C39  1  0.56277627  0.68580379  0.29329220  1
  C  C40  1  0.43723378  0.31419569  0.70671248  1
  C  C41  1  0.61292293  0.66477178  0.18832487  1
  C  C42  1  0.38709103  0.33523404  0.81168078  1
  C  C43  1  0.62613087  0.54526716  0.15100448  1
  C  C44  1  0.37389724  0.45474135  0.84900011  1
  C  C45  1  0.58080102  0.44936218  0.20934508  1
  C  C46  1  0.41922592  0.55064147  0.79065176  1
  C  C47  1  0.52603369  0.47109259  0.30994864  1
  C  C48  1  0.47398289  0.52890387  0.69004404  1
  C  C49  1  0.51969508  0.58885710  0.35327233  1
  C  C50  1  0.48031686  0.41113668  0.64672590  1
  C  C51  1  0.65262190  0.76216767  0.11512338  1
  C  C52  1  0.34738157  0.23784068  0.88488037  1
  C  C53  1  0.34534039  0.83174699  0.52167108  1
  C  C54  1  0.65465674  0.16824713  0.47833473  1
  C  C55  1  0.30820005  0.84610005  0.63282089  1
  C  C56  1  0.69179374  0.15390015  0.36718291  1
  C  C57  1  0.13724903  0.85733357  0.61906868  1
  C  C58  1  0.86274472  0.14266634  0.38093382  1
  C  C59  1  0.00864292  0.85186526  0.50054248  1
  C  C60  1  0.99135225  0.14813202  0.49945980  1
  C  C61  1  0.04756956  0.83612694  0.39197818  1
  C  C62  1  0.95242788  0.16386623  0.60802561  1
  C  C63  1  0.21589633  0.82562807  0.40262507  1
  C  C64  1  0.78410189  0.17436349  0.59738064  1
  C  C65  1  0.44041049  0.85129610  0.76251480  1
  C  C66  1  0.55958024  0.14871145  0.23748865  1
  C  C67  1  0.80472152  0.11598419  0.97136141  1
  C  C68  1  0.19526834  0.88402472  0.02863744  1
  C  C69  1  0.91464464  0.64125467  0.77675184  1
  C  C70  1  0.08535645  0.35874441  0.22324646  1
  C  C71  1  0.93806852  0.49622242  0.62228996  1
  C  C72  1  0.06192090  0.50376682  0.37771203  1
  C  C73  1  0.92496938  0.43117222  0.82871180  1
  C  C74  1  0.07502829  0.56882903  0.17129573  1
  S  S75  1  0.55777484  0.83240497  0.34984957  1
  S  S76  1  0.44222823  0.16759158  0.65015950  1
  S  S77  1  0.55494890  0.82341640  0.53104777  1
  S  S78  1  0.44504919  0.17656974  0.46896095  1
  N  N79  1  0.92353619  0.52710338  0.74285612  1
  N  N80  1  0.07646056  0.47289323  0.25714658  1
  O  O81  1  0.74768037  0.73780714  0.05404281  1
  O  O82  1  0.25232468  0.26220560  0.94596116  1
  O  O83  1  0.58779349  0.86699037  0.11904276  1
  O  O84  1  0.41220056  0.13301451  0.88095998  1
  O  O85  1  0.59050491  0.82011131  0.77929909  1
  O  O86  1  0.40948592  0.17989656  0.22070614  1
  O  O87  1  0.38991187  0.88411341  0.85279943  1
  O  O88  1  0.61007687  0.11589670  0.14720247  1
  O  O89  1  0.72891824  0.01530002  0.96892503  1
  O  O90  1  0.27107386  0.98470925  0.03108109  1
  O  O91  1  0.92489175  0.12683090  0.93123812  1
  O  O92  1  0.07509958  0.87317439  0.06876113  1
  O  O93  1  0.91333079  0.67047381  0.88431838  1
  O  O94  1  0.08666753  0.32953179  0.11567746  1
  O  O95  1  0.90184146  0.92857861  0.78842969  1
  O  O96  1  0.09814617  0.07142575  0.21156582  1
