# generated using pymatgen
data_Mn2CrH36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50549822
_cell_length_b   11.10972244
_cell_length_c   11.35517702
_cell_angle_alpha   90.94821054
_cell_angle_beta   111.14478879
_cell_angle_gamma   89.47142424
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CrH36C36S4(NO8)2
_chemical_formula_sum   'Mn2 Cr1 H36 C36 S4 N2 O16'
_cell_volume   1000.60718206
_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  0.82825269  0.83531413  0.93134409  1
  Mn  Mn1  1  0.17174163  0.16469325  0.06865122  1
  Cr  Cr2  1  0.49999629  0.00000382  0.00000174  1
  H  H3  1  0.91959241  0.01153165  0.82499206  1
  H  H4  1  0.08038988  0.98847570  0.17499583  1
  H  H5  1  0.80156463  0.93621489  0.70902253  1
  H  H6  1  0.19842627  0.06378419  0.29096786  1
  H  H7  1  0.66976237  0.52984157  0.07444686  1
  H  H8  1  0.33027509  0.47017525  0.92556165  1
  H  H9  1  0.58680144  0.35805405  0.17615721  1
  H  H10  1  0.41323301  0.64195213  0.82383623  1
  H  H11  1  0.48758589  0.39573968  0.35507977  1
  H  H12  1  0.51242825  0.60425030  0.64490538  1
  H  H13  1  0.47783875  0.60617438  0.43410728  1
  H  H14  1  0.52217440  0.39381050  0.56589323  1
  H  H15  1  0.10465061  0.87177730  0.70266819  1
  H  H16  1  0.89534103  0.12822365  0.29733419  1
  H  H17  1  0.87674563  0.86204791  0.49187254  1
  H  H18  1  0.12324927  0.13794993  0.50812794  1
  H  H19  1  0.94721791  0.83252094  0.29876843  1
  H  H20  1  0.05278248  0.16746945  0.70123500  1
  H  H21  1  0.24763848  0.81414669  0.31788704  1
  H  H22  1  0.75236268  0.18584122  0.68212084  1
  H  H23  1  0.76036353  0.19569224  0.01295250  1
  H  H24  1  0.23961746  0.80432005  0.98703772  1
  H  H25  1  0.90867106  0.70870403  0.70556760  1
  H  H26  1  0.09133553  0.29129159  0.29442798  1
  H  H27  1  0.93551822  0.57901775  0.57001857  1
  H  H28  1  0.06446835  0.42096733  0.42997735  1
  H  H29  1  0.83299762  0.43817883  0.56436034  1
  H  H30  1  0.16698961  0.56180835  0.43564877  1
  H  H31  1  0.05683134  0.44762737  0.63598072  1
  H  H32  1  0.94315674  0.55235937  0.36402063  1
  H  H33  1  0.80801756  0.43177087  0.84824390  1
  H  H34  1  0.19198615  0.56823773  0.15177099  1
  H  H35  1  0.03059981  0.44173342  0.91769382  1
  H  H36  1  0.96940515  0.55826503  0.08230927  1
  H  H37  1  0.93802071  0.34456794  0.78431839  1
  H  H38  1  0.06196431  0.65543052  0.21568809  1
  C  C39  1  0.56079505  0.68550894  0.29485001  1
  C  C40  1  0.43921578  0.31449014  0.70515576  1
  C  C41  1  0.61119088  0.66519780  0.19015180  1
  C  C42  1  0.38882378  0.33480784  0.80985504  1
  C  C43  1  0.62507118  0.54577948  0.15212109  1
  C  C44  1  0.37495663  0.45422950  0.84788356  1
  C  C45  1  0.58053505  0.44946945  0.21034605  1
  C  C46  1  0.41949232  0.55053377  0.78965014  1
  C  C47  1  0.52599230  0.47083119  0.31112941  1
  C  C48  1  0.47402575  0.52916301  0.68886317  1
  C  C49  1  0.51857636  0.58834615  0.35468410  1
  C  C50  1  0.48143766  0.41164533  0.64531564  1
  C  C51  1  0.64968286  0.76354454  0.11719539  1
  C  C52  1  0.35031957  0.23646520  0.88280966  1
  C  C53  1  0.34471974  0.83158947  0.52126207  1
  C  C54  1  0.65527767  0.16840600  0.47874568  1
  C  C55  1  0.30685709  0.84648583  0.63214879  1
  C  C56  1  0.69313691  0.15351521  0.36785654  1
  C  C57  1  0.13625356  0.85724507  0.61867074  1
  C  C58  1  0.86373990  0.14275454  0.38133283  1
  C  C59  1  0.00792320  0.85147056  0.50012004  1
  C  C60  1  0.99207254  0.14852655  0.49988277  1
  C  C61  1  0.04728286  0.83554679  0.39177718  1
  C  C62  1  0.95271631  0.16444630  0.60822724  1
  C  C63  1  0.21562678  0.82516459  0.40226486  1
  C  C64  1  0.78437293  0.17482678  0.59774212  1
  C  C65  1  0.44024516  0.85299936  0.76153089  1
  C  C66  1  0.55974675  0.14700839  0.23847390  1
  C  C67  1  0.79861614  0.11594859  0.97077784  1
  C  C68  1  0.20137018  0.88406061  0.02921864  1
  C  C69  1  0.91526186  0.64013838  0.77649708  1
  C  C70  1  0.08473933  0.35986088  0.22350118  1
  C  C71  1  0.93804561  0.49581800  0.62106509  1
  C  C72  1  0.06194407  0.50417067  0.37893741  1
  C  C73  1  0.92486613  0.43045394  0.82783241  1
  C  C74  1  0.07513170  0.56954684  0.17217482  1
  S  S75  1  0.55461535  0.83290460  0.35076168  1
  S  S76  1  0.44538758  0.16708923  0.64924537  1
  S  S77  1  0.55517773  0.82225225  0.53061269  1
  S  S78  1  0.44481805  0.17773908  0.46939374  1
  N  N79  1  0.92370660  0.52607019  0.74173688  1
  N  N80  1  0.07629139  0.47392687  0.25826651  1
  O  O81  1  0.74345145  0.73868472  0.05533635  1
  O  O82  1  0.25654967  0.26132988  0.94466676  1
  O  O83  1  0.58540495  0.86821356  0.12124785  1
  O  O84  1  0.41458771  0.13179331  0.87875832  1
  O  O85  1  0.58940739  0.82223073  0.77596100  1
  O  O86  1  0.41058610  0.17778107  0.22404447  1
  O  O87  1  0.39176979  0.88582227  0.85285699  1
  O  O88  1  0.60822095  0.11418564  0.14714684  1
  O  O89  1  0.72219511  0.01518129  0.97007783  1
  O  O90  1  0.27779744  0.98482612  0.02992620  1
  O  O91  1  0.91706408  0.12544838  0.92917746  1
  O  O92  1  0.08292284  0.87456014  0.07081929  1
  O  O93  1  0.91463410  0.66836338  0.88424290  1
  O  O94  1  0.08536387  0.33164191  0.11575320  1
  O  O95  1  0.90398903  0.92985962  0.78430401  1
  O  O96  1  0.09599973  0.07014603  0.21568941  1
