# generated using pymatgen
data_Mn3H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52916097
_cell_length_b   11.14782533
_cell_length_c   11.39584660
_cell_angle_alpha   90.97509257
_cell_angle_beta   111.20738260
_cell_angle_gamma   89.46543435
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3H36C36S4(NO8)2
_chemical_formula_sum   'Mn3 H36 C36 S4 N2 O16'
_cell_volume   1010.00310725
_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  0.82105752  0.83434815  0.93101584  1
  Mn  Mn1  1  0.17898959  0.16566514  0.06900201  1
  Mn  Mn2  1  0.50003922  0.00000054  -0.00009930  1
  H  H3  1  0.91761039  0.01250090  0.82504041  1
  H  H4  1  0.08240701  0.98751673  0.17493988  1
  H  H5  1  0.80154721  0.93363718  0.71141842  1
  H  H6  1  0.19844751  0.06636899  0.28858498  1
  H  H7  1  0.67103633  0.52442171  0.07554240  1
  H  H8  1  0.32899690  0.47562023  0.92447738  1
  H  H9  1  0.58101949  0.35472814  0.17309783  1
  H  H10  1  0.41902029  0.64528647  0.82690429  1
  H  H11  1  0.48221111  0.39221468  0.35184198  1
  H  H12  1  0.51780034  0.60777083  0.64814315  1
  H  H13  1  0.47815546  0.60194224  0.43302915  1
  H  H14  1  0.52183288  0.39802694  0.56697762  1
  H  H15  1  0.10125422  0.87286305  0.69927039  1
  H  H16  1  0.89870517  0.12712809  0.30069890  1
  H  H17  1  0.87445277  0.86388037  0.48865568  1
  H  H18  1  0.12551609  0.13611940  0.51130870  1
  H  H19  1  0.94550956  0.83421728  0.29674945  1
  H  H20  1  0.05448669  0.16576744  0.70322465  1
  H  H21  1  0.24568947  0.81540230  0.31681475  1
  H  H22  1  0.75431822  0.18459395  0.68318015  1
  H  H23  1  0.76781979  0.19790295  0.00683384  1
  H  H24  1  0.23227560  0.80216202  0.99314284  1
  H  H25  1  0.91334972  0.70525115  0.70444179  1
  H  H26  1  0.08665829  0.29474549  0.29557368  1
  H  H27  1  0.93710292  0.57528609  0.57072041  1
  H  H28  1  0.06288452  0.42470177  0.42927662  1
  H  H29  1  0.83370792  0.43558626  0.56633956  1
  H  H30  1  0.16627949  0.56440291  0.43366299  1
  H  H31  1  0.05695898  0.44418517  0.63752453  1
  H  H32  1  0.94302724  0.55580141  0.36247195  1
  H  H33  1  0.80899462  0.43002275  0.84841076  1
  H  H34  1  0.19100859  0.56998077  0.15160089  1
  H  H35  1  0.03154878  0.43700389  0.91655188  1
  H  H36  1  0.96845361  0.56299008  0.08344862  1
  H  H37  1  0.93554357  0.34345251  0.78191929  1
  H  H38  1  0.06444478  0.65653994  0.21808574  1
  C  C39  1  0.56495963  0.68011886  0.29583480  1
  C  C40  1  0.43505133  0.31988030  0.70419268  1
  C  C41  1  0.61723629  0.65982310  0.19262373  1
  C  C42  1  0.38279112  0.34019766  0.80740981  1
  C  C43  1  0.62678967  0.54101233  0.15296183  1
  C  C44  1  0.37324410  0.45901383  0.84706024  1
  C  C45  1  0.57782209  0.44546234  0.20886556  1
  C  C46  1  0.42220738  0.55455015  0.79113895  1
  C  C47  1  0.52301154  0.46674649  0.30916653  1
  C  C48  1  0.47700333  0.53324847  0.69083340  1
  C  C49  1  0.51869028  0.58364346  0.35388583  1
  C  C50  1  0.48131285  0.41634538  0.64612448  1
  C  C51  1  0.66016203  0.75898722  0.12244496  1
  C  C52  1  0.33984651  0.24104937  0.87758924  1
  C  C53  1  0.34141399  0.83062178  0.51964958  1
  C  C54  1  0.65857026  0.16935809  0.48035170  1
  C  C55  1  0.30294683  0.84443792  0.62958415  1
  C  C56  1  0.69701365  0.15552957  0.37041374  1
  C  C57  1  0.13315416  0.85719924  0.61584982  1
  C  C58  1  0.86680582  0.14278609  0.38412327  1
  C  C59  1  0.00541051  0.85256257  0.49733749  1
  C  C60  1  0.99455961  0.14743190  0.50262991  1
  C  C61  1  0.04517445  0.83636317  0.38960807  1
  C  C62  1  0.95481575  0.16362885  0.61036937  1
  C  C63  1  0.21309886  0.82549090  0.40058842  1
  C  C64  1  0.78690132  0.17450521  0.59940446  1
  C  C65  1  0.43419686  0.84671727  0.76014688  1
  C  C66  1  0.56568621  0.15322563  0.23988749  1
  C  C67  1  0.80883626  0.11918975  0.96528255  1
  C  C68  1  0.19125307  0.88087232  0.03469002  1
  C  C69  1  0.91973028  0.63881670  0.77681839  1
  C  C70  1  0.08027364  0.36117516  0.22319113  1
  C  C71  1  0.93894793  0.49302708  0.62237841  1
  C  C72  1  0.06104148  0.50696236  0.37762170  1
  C  C73  1  0.92487836  0.42852491  0.82729047  1
  C  C74  1  0.07511889  0.57146983  0.17271365  1
  S  S75  1  0.55899917  0.82636027  0.35169113  1
  S  S76  1  0.44098820  0.17363334  0.64834932  1
  S  S77  1  0.55087198  0.82058683  0.52963632  1
  S  S78  1  0.44912854  0.17935243  0.47040323  1
  N  N79  1  0.92504243  0.52437885  0.74248877  1
  N  N80  1  0.07495493  0.47561458  0.25751400  1
  O  O81  1  0.74275811  0.72976287  0.05294880  1
  O  O82  1  0.25729491  0.27029090  0.94710526  1
  O  O83  1  0.61120639  0.86474523  0.13524021  1
  O  O84  1  0.38873781  0.13527438  0.86475837  1
  O  O85  1  0.58578046  0.82331385  0.77237459  1
  O  O86  1  0.41415916  0.17679055  0.22769756  1
  O  O87  1  0.38418658  0.86729194  0.85109352  1
  O  O88  1  0.61560687  0.13248716  0.14893343  1
  O  O89  1  0.73784822  0.01903148  0.96637138  1
  O  O90  1  0.26223411  0.98103178  0.03361153  1
  O  O91  1  0.92473085  0.13346341  0.92169247  1
  O  O92  1  0.07533936  0.86658877  0.07826541  1
  O  O93  1  0.92100846  0.66979071  0.88374758  1
  O  O94  1  0.07899720  0.33019971  0.11626537  1
  O  O95  1  0.90287887  0.92953088  0.78722625  1
  O  O96  1  0.09712585  0.07047990  0.21276909  1
