# generated using pymatgen
data_Cr2FeH36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49999440
_cell_length_b   11.10496111
_cell_length_c   11.34967787
_cell_angle_alpha   90.95188290
_cell_angle_beta   111.13926553
_cell_angle_gamma   89.47235982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeH36C36S4(NO8)2
_chemical_formula_sum   'Cr2 Fe1 H36 C36 S4 N2 O16'
_cell_volume   999.08340817
_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
  Cr  Cr0  1  0.81887661  0.83778952  0.92530831  1
  Cr  Cr1  1  0.18110475  0.16221595  0.07467278  1
  Fe  Fe2  1  0.50000171  0.00001719  0.00004862  1
  H  H3  1  0.92265745  0.01067615  0.83295192  1
  H  H4  1  0.07731203  0.98932881  0.16703944  1
  H  H5  1  0.80015385  0.93228304  0.71743948  1
  H  H6  1  0.19982871  0.06771008  0.28255125  1
  H  H7  1  0.67127386  0.52730160  0.07205863  1
  H  H8  1  0.32876757  0.47271357  0.92794619  1
  H  H9  1  0.58676384  0.35759781  0.17482886  1
  H  H10  1  0.41327208  0.64240626  0.82516142  1
  H  H11  1  0.48789832  0.39717202  0.35419053  1
  H  H12  1  0.51211316  0.60282085  0.64579146  1
  H  H13  1  0.47919640  0.60822142  0.43124411  1
  H  H14  1  0.52081801  0.39176462  0.56875227  1
  H  H15  1  0.11014909  0.87062950  0.70316984  1
  H  H16  1  0.88985229  0.12937196  0.29683802  1
  H  H17  1  0.88024705  0.86236229  0.49325533  1
  H  H18  1  0.11975576  0.13763558  0.50675138  1
  H  H19  1  0.94725367  0.83265434  0.29895439  1
  H  H20  1  0.05275023  0.16733675  0.70105384  1
  H  H21  1  0.24736467  0.81408119  0.31582325  1
  H  H22  1  0.75263640  0.18590879  0.68418504  1
  H  H23  1  0.76676360  0.18790813  0.00870459  1
  H  H24  1  0.23320349  0.81208038  0.99128450  1
  H  H25  1  0.90828955  0.71219470  0.70396329  1
  H  H26  1  0.09171761  0.28780339  0.29603198  1
  H  H27  1  0.93576861  0.58126389  0.57238209  1
  H  H28  1  0.06421791  0.41872303  0.42761467  1
  H  H29  1  0.83255894  0.44088790  0.56888554  1
  H  H30  1  0.16742794  0.55910117  0.43112648  1
  H  H31  1  0.05611622  0.45001592  0.64015344  1
  H  H32  1  0.94387193  0.54997321  0.35985088  1
  H  H33  1  0.80731816  0.43243457  0.85015412  1
  H  H34  1  0.19268422  0.56757609  0.14986238  1
  H  H35  1  0.03106775  0.44235651  0.92048750  1
  H  H36  1  0.96893728  0.55764473  0.07951694  1
  H  H37  1  0.93830243  0.34938658  0.78431446  1
  H  H38  1  0.06168139  0.65061535  0.21569275  1
  C  C39  1  0.56556079  0.68581392  0.29232914  1
  C  C40  1  0.43445568  0.31418313  0.70767614  1
  C  C41  1  0.61826137  0.66452473  0.18842290  1
  C  C42  1  0.38175918  0.33548016  0.81158286  1
  C  C43  1  0.62846213  0.54471396  0.15038499  1
  C  C44  1  0.37157066  0.45529381  0.84961706  1
  C  C45  1  0.58144118  0.44919024  0.20880027  1
  C  C46  1  0.41858948  0.55081337  0.79119365  1
  C  C47  1  0.52672203  0.47144489  0.30941033  1
  C  C48  1  0.47329708  0.52855092  0.69057904  1
  C  C49  1  0.52042640  0.58943679  0.35206364  1
  C  C50  1  0.47958927  0.41055549  0.64793352  1
  C  C51  1  0.65649375  0.76459780  0.11674880  1
  C  C52  1  0.34351289  0.23541548  0.88326101  1
  C  C53  1  0.34706446  0.83137587  0.51951108  1
  C  C54  1  0.65293819  0.16861702  0.48049923  1
  C  C55  1  0.31136560  0.84432116  0.63164638  1
  C  C56  1  0.68863561  0.15568073  0.36836454  1
  C  C57  1  0.14087491  0.85627681  0.61873839  1
  C  C58  1  0.85912582  0.14372304  0.38127038  1
  C  C59  1  0.01116553  0.85182363  0.50062695  1
  C  C60  1  0.98883646  0.14817285  0.49938043  1
  C  C61  1  0.04859612  0.83638880  0.39139214  1
  C  C62  1  0.95140781  0.16360377  0.60861619  1
  C  C63  1  0.21681583  0.82607994  0.40076502  1
  C  C64  1  0.78318797  0.17391023  0.59924505  1
  C  C65  1  0.44143854  0.84751093  0.76296676  1
  C  C66  1  0.55856277  0.15250585  0.23704717  1
  C  C67  1  0.81930323  0.11068737  0.97347398  1
  C  C68  1  0.18066146  0.88930456  0.02650322  1
  C  C69  1  0.90974194  0.64535286  0.77539257  1
  C  C70  1  0.09025524  0.35464955  0.22460603  1
  C  C71  1  0.93776004  0.49899885  0.62472899  1
  C  C72  1  0.06222934  0.50099235  0.37527497  1
  C  C73  1  0.92474043  0.43379694  0.83050611  1
  C  C74  1  0.07525646  0.56620728  0.16950216  1
  S  S75  1  0.55739161  0.83212069  0.34973801  1
  S  S76  1  0.44261416  0.16787221  0.65027631  1
  S  S77  1  0.55803103  0.82277923  0.53093326  1
  S  S78  1  0.44196976  0.17720350  0.46907497  1
  N  N79  1  0.92355154  0.53094117  0.74555251  1
  N  N80  1  0.07644480  0.46905913  0.25445244  1
  O  O81  1  0.74668167  0.74013896  0.04929592  1
  O  O82  1  0.25331572  0.25988382  0.95070495  1
  O  O83  1  0.59781176  0.86831255  0.12565699  1
  O  O84  1  0.40220300  0.13169581  0.87437712  1
  O  O85  1  0.59613517  0.82131981  0.77928781  1
  O  O86  1  0.40386176  0.17867951  0.22071368  1
  O  O87  1  0.39000779  0.87096585  0.85278472  1
  O  O88  1  0.61001922  0.12906909  0.14722876  1
  O  O89  1  0.74860936  0.00784330  0.96942563  1
  O  O90  1  0.25132714  0.99215294  0.03049835  1
  O  O91  1  0.94414863  0.12692264  0.93718897  1
  O  O92  1  0.05582301  0.87307929  0.06279540  1
  O  O93  1  0.89960843  0.67814552  0.88104066  1
  O  O94  1  0.10037758  0.32186353  0.11895173  1
  O  O95  1  0.89843474  0.92662514  0.79624746  1
  O  O96  1  0.10154864  0.07337731  0.20374176  1
