# generated using pymatgen
data_Mn2VH36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51870203
_cell_length_b   11.12937619
_cell_length_c   11.37738598
_cell_angle_alpha   90.93856215
_cell_angle_beta   111.18908248
_cell_angle_gamma   89.49135108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2VH36C36S4(NO8)2
_chemical_formula_sum   'Mn2 V1 H36 C36 S4 N2 O16'
_cell_volume   1005.59972727
_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  0.82602235  0.83343562  0.93004872  1
  Mn  Mn1  1  0.17397317  0.16657088  0.06994768  1
  V  V2  1  0.49999780  0.00000348  0.00000233  1
  H  H3  1  0.91378690  0.01329695  0.82312125  1
  H  H4  1  0.08620153  0.98670869  0.17687333  1
  H  H5  1  0.80113975  0.93397620  0.70779869  1
  H  H6  1  0.19884881  0.06602614  0.29219760  1
  H  H7  1  0.66980800  0.52669315  0.07406077  1
  H  H8  1  0.33022665  0.47331854  0.92594677  1
  H  H9  1  0.58459677  0.35665142  0.17510793  1
  H  H10  1  0.41543832  0.64335173  0.82488964  1
  H  H11  1  0.48548022  0.39500567  0.35363393  1
  H  H12  1  0.51453237  0.60498708  0.64635405  1
  H  H13  1  0.47916824  0.60549281  0.43315652  1
  H  H14  1  0.52083961  0.39449599  0.56684127  1
  H  H15  1  0.10391570  0.87281866  0.70251790  1
  H  H16  1  0.89607537  0.12718368  0.29748314  1
  H  H17  1  0.87657018  0.86267197  0.49149332  1
  H  H18  1  0.12342368  0.13732400  0.50850675  1
  H  H19  1  0.94796985  0.83214893  0.29927684  1
  H  H20  1  0.05202832  0.16784348  0.70072588  1
  H  H21  1  0.24845969  0.81413760  0.31935695  1
  H  H22  1  0.75153932  0.18585416  0.68064810  1
  H  H23  1  0.75895451  0.19589422  0.00932401  1
  H  H24  1  0.24103324  0.80411469  0.99066568  1
  H  H25  1  0.91168246  0.70583554  0.70404284  1
  H  H26  1  0.08832107  0.29416072  0.29595415  1
  H  H27  1  0.93638672  0.57630069  0.57033278  1
  H  H28  1  0.06360022  0.42368743  0.42966450  1
  H  H29  1  0.83319374  0.43614184  0.56534483  1
  H  H30  1  0.16679486  0.56384791  0.43466403  1
  H  H31  1  0.05685994  0.44502775  0.63674125  1
  H  H32  1  0.94312940  0.55496250  0.36326115  1
  H  H33  1  0.80850131  0.42937325  0.84801481  1
  H  H34  1  0.19150395  0.57063539  0.15200162  1
  H  H35  1  0.03120165  0.43763412  0.91676033  1
  H  H36  1  0.96880562  0.56236695  0.08324370  1
  H  H37  1  0.93634400  0.34314755  0.78210276  1
  H  H38  1  0.06364384  0.65685172  0.21790594  1
  C  C39  1  0.56184929  0.68363210  0.29360463  1
  C  C40  1  0.43815814  0.31636572  0.70639767  1
  C  C41  1  0.61212365  0.66306623  0.18916041  1
  C  C42  1  0.38788746  0.33693823  0.81084279  1
  C  C43  1  0.62528539  0.54362285  0.15140273  1
  C  C44  1  0.37473898  0.45638350  0.84860033  1
  C  C45  1  0.57913344  0.44798026  0.20925353  1
  C  C46  1  0.42089247  0.55202140  0.79074459  1
  C  C47  1  0.52440738  0.46966506  0.30968308  1
  C  C48  1  0.47560842  0.53033059  0.69031117  1
  C  C49  1  0.51850881  0.58705568  0.35334469  1
  C  C50  1  0.48150154  0.41293782  0.64665352  1
  C  C51  1  0.65235904  0.76109680  0.11718772  1
  C  C52  1  0.34764445  0.23891254  0.88281729  1
  C  C53  1  0.34451657  0.83114463  0.52215830  1
  C  C54  1  0.65547950  0.16885050  0.47784683  1
  C  C55  1  0.30562686  0.84610995  0.63228083  1
  C  C56  1  0.69436666  0.15389033  0.36772279  1
  C  C57  1  0.13548711  0.85754367  0.61872797  1
  C  C58  1  0.86450582  0.14245609  0.38127419  1
  C  C59  1  0.00769424  0.85174961  0.50019375  1
  C  C60  1  0.99230037  0.14824681  0.49980786  1
  C  C61  1  0.04759749  0.83538108  0.39231708  1
  C  C62  1  0.95239964  0.16461244  0.60768596  1
  C  C63  1  0.21580940  0.82487058  0.40323546  1
  C  C64  1  0.78418830  0.17512216  0.59676895  1
  C  C65  1  0.43756314  0.85160822  0.76122990  1
  C  C66  1  0.56243006  0.14839696  0.23877348  1
  C  C67  1  0.80173622  0.11697121  0.96895767  1
  C  C68  1  0.19825581  0.88303544  0.03103828  1
  C  C69  1  0.91903923  0.63880547  0.77649246  1
  C  C70  1  0.08095973  0.36119426  0.22350680  1
  C  C71  1  0.93849796  0.49356986  0.62168709  1
  C  C72  1  0.06149235  0.50642140  0.37831589  1
  C  C73  1  0.92482175  0.42829662  0.82721403  1
  C  C74  1  0.07517776  0.57170538  0.17279449  1
  S  S75  1  0.55857580  0.83015568  0.34993664  1
  S  S76  1  0.44142327  0.16983931  0.65007029  1
  S  S77  1  0.55340519  0.82275690  0.53001586  1
  S  S78  1  0.44659130  0.17723364  0.46999014  1
  N  N79  1  0.92452063  0.52441595  0.74212273  1
  N  N80  1  0.07547580  0.47558201  0.25788062  1
  O  O81  1  0.74929521  0.73678064  0.05829920  1
  O  O82  1  0.25070835  0.26323466  0.94170435  1
  O  O83  1  0.58499718  0.86536363  0.11838058  1
  O  O84  1  0.41499752  0.13464254  0.88162507  1
  O  O85  1  0.58660914  0.82010039  0.77629114  1
  O  O86  1  0.41338414  0.17990574  0.22371184  1
  O  O87  1  0.38929381  0.88491648  0.85221915  1
  O  O88  1  0.61070015  0.11509080  0.14778393  1
  O  O89  1  0.73035612  0.01543102  0.97046907  1
  O  O90  1  0.26963909  0.98457565  0.02953284  1
  O  O91  1  0.91876670  0.12981141  0.92664773  1
  O  O92  1  0.08122649  0.87019345  0.07334880  1
  O  O93  1  0.92135460  0.66932674  0.88419793  1
  O  O94  1  0.07864216  0.33067835  0.11579936  1
  O  O95  1  0.90080827  0.93055202  0.78513852  1
  O  O96  1  0.09918225  0.06945336  0.21485673  1
