# generated using pymatgen
data_Mn2FeH36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51155260
_cell_length_b   11.12021434
_cell_length_c   11.36630893
_cell_angle_alpha   90.96313724
_cell_angle_beta   111.14876538
_cell_angle_gamma   89.45653827
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeH36C36S4(NO8)2
_chemical_formula_sum   'Mn2 Fe1 H36 C36 S4 N2 O16'
_cell_volume   1003.21570070
_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  0.82478029  0.83601546  0.93212195  1
  Mn  Mn1  1  0.17520765  0.16399301  0.06786830  1
  Fe  Fe2  1  0.50001873  -0.00000285  0.00005458  1
  H  H3  1  0.92057093  0.01371823  0.82391249  1
  H  H4  1  0.07941336  0.98628797  0.17607575  1
  H  H5  1  0.80180929  0.93628718  0.71046056  1
  H  H6  1  0.19817776  0.06371419  0.28953040  1
  H  H7  1  0.66968188  0.52681207  0.07575350  1
  H  H8  1  0.33035532  0.47320237  0.92425534  1
  H  H9  1  0.58530441  0.35600535  0.17631201  1
  H  H10  1  0.41473287  0.64399823  0.82368325  1
  H  H11  1  0.48569961  0.39336790  0.35517108  1
  H  H12  1  0.51431471  0.60662242  0.64481582  1
  H  H13  1  0.47717248  0.60370817  0.43459305  1
  H  H14  1  0.52283833  0.39627487  0.56540826  1
  H  H15  1  0.10347817  0.87232069  0.69953652  1
  H  H16  1  0.89651498  0.12768191  0.30046631  1
  H  H17  1  0.87512298  0.86246453  0.48944516  1
  H  H18  1  0.12487249  0.13753235  0.51055675  1
  H  H19  1  0.94395908  0.83297977  0.29607976  1
  H  H20  1  0.05603982  0.16701048  0.70392432  1
  H  H21  1  0.24400497  0.81447664  0.31439453  1
  H  H22  1  0.75599505  0.18551076  0.68561253  1
  H  H23  1  0.76549852  0.19770579  0.01076422  1
  H  H24  1  0.23448473  0.80229968  0.98922775  1
  H  H25  1  0.90933217  0.70779906  0.70605160  1
  H  H26  1  0.09067343  0.29219639  0.29394484  1
  H  H27  1  0.93591074  0.57802705  0.57002613  1
  H  H28  1  0.06407564  0.42195929  0.42997099  1
  H  H29  1  0.83346577  0.43734208  0.56434698  1
  H  H30  1  0.16652127  0.56264625  0.43566129  1
  H  H31  1  0.05683337  0.44667819  0.63596294  1
  H  H32  1  0.94315420  0.55330956  0.36403819  1
  H  H33  1  0.80844886  0.43118833  0.84823346  1
  H  H34  1  0.19155577  0.56882050  0.15178299  1
  H  H35  1  0.03095107  0.44061572  0.91693702  1
  H  H36  1  0.96905531  0.55938313  0.08306610  1
  H  H37  1  0.93744718  0.34373422  0.78400230  1
  H  H38  1  0.06253784  0.65626463  0.21600439  1
  C  C39  1  0.56223937  0.68264083  0.29615209  1
  C  C40  1  0.43777166  0.31735524  0.70385608  1
  C  C41  1  0.61335645  0.66235617  0.19208015  1
  C  C42  1  0.38666388  0.33764529  0.80793161  1
  C  C43  1  0.62540413  0.54324403  0.15344438  1
  C  C44  1  0.37462494  0.45676134  0.84656110  1
  C  C45  1  0.57952811  0.44709940  0.21099006  1
  C  C46  1  0.42049920  0.55290065  0.78900727  1
  C  C47  1  0.52481747  0.46834888  0.31163360  1
  C  C48  1  0.47519891  0.53164514  0.68835993  1
  C  C49  1  0.51832065  0.58572280  0.35544683  1
  C  C50  1  0.48169070  0.41426810  0.64455294  1
  C  C51  1  0.65419538  0.76178376  0.12059372  1
  C  C52  1  0.34581661  0.23821583  0.87941677  1
  C  C53  1  0.34190508  0.83117635  0.51783192  1
  C  C54  1  0.65809160  0.16881783  0.48217441  1
  C  C55  1  0.30507256  0.84454003  0.62895491  1
  C  C56  1  0.69492303  0.15546214  0.37105013  1
  C  C57  1  0.13500930  0.85704647  0.61566755  1
  C  C58  1  0.86498551  0.14295450  0.38433662  1
  C  C59  1  0.00611843  0.85193549  0.49737333  1
  C  C60  1  0.99387734  0.14806174  0.50262984  1
  C  C61  1  0.04466437  0.83583357  0.38881976  1
  C  C62  1  0.95533321  0.16415978  0.61118446  1
  C  C63  1  0.21258878  0.82539094  0.39892224  1
  C  C64  1  0.78740928  0.17460032  0.60108345  1
  C  C65  1  0.43734483  0.84647876  0.76005970  1
  C  C66  1  0.56265359  0.15353657  0.23994465  1
  C  C67  1  0.80546311  0.11913513  0.96780427  1
  C  C68  1  0.19450894  0.88087556  0.03217285  1
  C  C69  1  0.91663142  0.63951586  0.77724765  1
  C  C70  1  0.08336921  0.36048372  0.22275108  1
  C  C71  1  0.93826184  0.49502988  0.62117981  1
  C  C72  1  0.06172745  0.50495969  0.37882271  1
  C  C73  1  0.92484961  0.42969132  0.82742815  1
  C  C74  1  0.07514840  0.57030962  0.17257940  1
  S  S75  1  0.55621269  0.82990461  0.35092919  1
  S  S76  1  0.44378984  0.17008847  0.64908724  1
  S  S77  1  0.55278359  0.82153541  0.52959475  1
  S  S78  1  0.44721434  0.17845195  0.47041645  1
  N  N79  1  0.92379731  0.52542054  0.74164977  1
  N  N80  1  0.07620001  0.47457653  0.25835388  1
  O  O81  1  0.74424849  0.73463449  0.05592574  1
  O  O82  1  0.25575773  0.26537868  0.94407967  1
  O  O83  1  0.59657187  0.86625046  0.12917977  1
  O  O84  1  0.40343763  0.13374976  0.87084323  1
  O  O85  1  0.58871754  0.82059122  0.77278315  1
  O  O86  1  0.41127583  0.17940299  0.22721806  1
  O  O87  1  0.38684705  0.86901138  0.85074284  1
  O  O88  1  0.61316247  0.13104320  0.14925519  1
  O  O89  1  0.73669549  0.01786268  0.97010680  1
  O  O90  1  0.26323377  0.98215426  0.02982008  1
  O  O91  1  0.91962564  0.13429949  0.92217999  1
  O  O92  1  0.08036634  0.86571003  0.07781681  1
  O  O93  1  0.91731111  0.66832842  0.88484287  1
  O  O94  1  0.08268661  0.33167736  0.11515395  1
  O  O95  1  0.90449649  0.93095409  0.78541484  1
  O  O96  1  0.09548948  0.06905062  0.21457734  1
