# generated using pymatgen
data_Mn2H26C36S(N2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11110955
_cell_length_b   11.27023442
_cell_length_c   13.28004568
_cell_angle_alpha   107.37873207
_cell_angle_beta   107.78183690
_cell_angle_gamma   90.01246028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2H26C36S(N2O5)2
_chemical_formula_sum   'Mn2 H26 C36 S1 N4 O10'
_cell_volume   1097.61931120
_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
  Mn  Mn0  1  0.86392590  0.07559975  0.62546629  1
  Mn  Mn1  1  0.23848092  0.92444187  0.37456950  1
  H  H2  1  0.69326302  0.78842716  0.94987760  1
  H  H3  1  0.74328776  0.21147659  0.05007129  1
  H  H4  1  0.42976917  0.69103942  0.78273167  1
  H  H5  1  0.64696433  0.30879388  0.21721113  1
  H  H6  1  0.33675740  0.79096682  0.63326414  1
  H  H7  1  0.70352136  0.20888307  0.36669630  1
  H  H8  1  0.68952500  0.80934345  0.45689213  1
  H  H9  1  0.23248530  0.19069118  0.54310508  1
  H  H10  1  0.67023767  0.59279599  0.46325707  1
  H  H11  1  0.20690671  0.40721638  0.53671544  1
  H  H12  1  0.05167123  0.71957281  0.79287786  1
  H  H13  1  0.25905235  0.28048382  0.20719750  1
  H  H14  1  0.04924873  0.93270753  0.77730269  1
  H  H15  1  0.27212722  0.06736668  0.22278836  1
  H  H16  1  0.10654520  0.31226981  0.74717293  1
  H  H17  1  0.35941649  0.68781923  0.25282619  1
  H  H18  1  0.12177270  0.53359295  0.74833224  1
  H  H19  1  0.37350457  0.46651007  0.25167820  1
  H  H20  1  0.59098884  0.45720915  0.52562122  1
  H  H21  1  0.06549955  0.54277447  0.47440742  1
  H  H22  1  0.59632967  0.23955584  0.53473956  1
  H  H23  1  0.06170161  0.76041143  0.46527099  1
  H  H24  1  0.21169120  0.04002421  0.62612111  1
  H  H25  1  0.58563154  0.96006948  0.37390731  1
  H  H26  1  0.21327173  0.10364390  0.75031922  1
  H  H27  1  0.46293983  0.89648421  0.24970784  1
  C  C28  1  0.53919253  0.94437920  0.71613854  1
  C  C29  1  0.82305791  0.05552303  0.28382213  1
  C  C30  1  0.68090327  0.00208998  0.81103300  1
  C  C31  1  0.86987569  0.99785167  0.18893254  1
  C  C32  1  0.73728342  0.93998636  0.89023574  1
  C  C33  1  0.84702369  0.05996240  0.10972889  1
  C  C34  1  0.64746997  0.83004138  0.88284786  1
  C  C35  1  0.76455775  0.16986148  0.11710310  1
  C  C36  1  0.50140785  0.77712893  0.79081958  1
  C  C37  1  0.71053874  0.22273639  0.20913021  1
  C  C38  1  0.44789032  0.83374696  0.70760119  1
  C  C39  1  0.74028212  0.16612241  0.29235320  1
  C  C40  1  0.48589066  0.99572895  0.61995889  1
  C  C41  1  0.86598690  0.00421072  0.38002746  1
  C  C42  1  0.77597571  0.12933707  0.83403583  1
  C  C43  1  0.94199083  0.87064741  0.16593603  1
  C  C44  1  0.76898990  0.78661608  0.52976531  1
  C  C45  1  0.23915047  0.21341873  0.47024361  1
  C  C46  1  0.75610093  0.66589418  0.53416081  1
  C  C47  1  0.22191268  0.33413326  0.46583331  1
  C  C48  1  0.86205635  0.63823387  0.62836492  1
  C  C49  1  0.23375878  0.36180384  0.37165067  1
  C  C50  1  0.97453070  0.73525401  0.71575147  1
  C  C51  1  0.25894397  0.26480101  0.28430766  1
  C  C52  1  0.97284093  0.85461669  0.70723126  1
  C  C53  1  0.26573792  0.14544486  0.29283960  1
  C  C54  1  0.99573779  0.34788295  0.69889732  1
  C  C55  1  0.29689533  0.65218146  0.30110279  1
  C  C56  1  0.00241605  0.47147875  0.70075433  1
  C  C57  1  0.30172701  0.52858980  0.29925200  1
  C  C58  1  0.85773262  0.51193768  0.63432495  1
  C  C59  1  0.22348648  0.48809326  0.36567973  1
  C  C60  1  0.70910337  0.42704806  0.57281284  1
  C  C61  1  0.13639196  0.57295041  0.42719757  1
  C  C62  1  0.71108906  0.30652556  0.57911182  1
  C  C63  1  0.13206966  0.69346944  0.42089338  1
  S  S64  1  0.93143285  0.00000009  0.99998837  1
  N  N65  1  0.87521082  0.87980179  0.61509597  1
  N  N66  1  0.26012399  0.12025016  0.38495277  1
  N  N67  1  0.85402917  0.26655089  0.63709811  1
  N  N68  1  0.21699738  0.73347768  0.36289943  1
  O  O69  1  0.59136288  0.06446894  0.60424934  1
  O  O70  1  -0.01292601  0.93542236  0.39569073  1
  O  O71  1  0.32743621  0.96377400  0.55447822  1
  O  O72  1  0.77313459  0.03623237  0.44556625  1
  O  O73  1  0.90952741  0.12507566  0.79950884  1
  O  O74  1  0.11008082  0.87498000  0.20050522  1
  O  O75  1  0.72047763  0.22379091  0.88422703  1
  O  O76  1  0.83632163  0.77615845  0.11570265  1
  O  O77  1  0.15007503  0.09800798  0.67356416  1
  O  O78  1  0.47651651  0.90211176  0.32646267  1
