# generated using pymatgen
data_MnFe2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50602155
_cell_length_b   11.11287706
_cell_length_c   11.35730185
_cell_angle_alpha   90.96022576
_cell_angle_beta   111.13245832
_cell_angle_gamma   89.45825348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2H36C36S4(NO8)2
_chemical_formula_sum   'Mn1 Fe2 H36 C36 S4 N2 O16'
_cell_volume   1001.21939741
_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
  Fe  Fe0  1  0.82262665  0.83483965  0.92856655  1
  Fe  Fe1  1  0.17737152  0.16516652  0.07142898  1
  Mn  Mn2  1  0.50002207  -0.00000641  -0.00000371  1
  H  H3  1  0.92249751  0.01144300  0.82804832  1
  H  H4  1  0.07748579  0.98856475  0.17193960  1
  H  H5  1  0.80028032  0.93487180  0.71477891  1
  H  H6  1  0.19971070  0.06512793  0.28521049  1
  H  H7  1  0.67041584  0.52660754  0.07422920  1
  H  H8  1  0.32962211  0.47340893  0.92577990  1
  H  H9  1  0.58552742  0.35627206  0.17583384  1
  H  H10  1  0.41450979  0.64373464  0.82415907  1
  H  H11  1  0.48634743  0.39455965  0.35488846  1
  H  H12  1  0.51366729  0.60543198  0.64509639  1
  H  H13  1  0.47778984  0.60582617  0.43323922  1
  H  H14  1  0.52222236  0.39415693  0.56676246  1
  H  H15  1  0.10613203  0.87154302  0.70040386  1
  H  H16  1  0.89386121  0.12845793  0.29959848  1
  H  H17  1  0.87689280  0.86231101  0.49067561  1
  H  H18  1  0.12310237  0.13768651  0.50932554  1
  H  H19  1  0.94458899  0.83327866  0.29643421  1
  H  H20  1  0.05541009  0.16671029  0.70356846  1
  H  H21  1  0.24455781  0.81458923  0.31393952  1
  H  H22  1  0.75544293  0.18539772  0.68606774  1
  H  H23  1  0.77058766  0.19333390  0.01104974  1
  H  H24  1  0.22939298  0.80667533  0.98893969  1
  H  H25  1  0.90835100  0.70990740  0.70579590  1
  H  H26  1  0.09165559  0.29008709  0.29419964  1
  H  H27  1  0.93568078  0.57972367  0.57099510  1
  H  H28  1  0.06430500  0.42026185  0.42900131  1
  H  H29  1  0.83302884  0.43889796  0.56592811  1
  H  H30  1  0.16695801  0.56109027  0.43408037  1
  H  H31  1  0.05657640  0.44824660  0.63752292  1
  H  H32  1  0.94341121  0.55174090  0.36247767  1
  H  H33  1  0.80802551  0.43217032  0.84916801  1
  H  H34  1  0.19197987  0.56783837  0.15084887  1
  H  H35  1  0.03064873  0.44262612  0.91835831  1
  H  H36  1  0.96935775  0.55737055  0.08164455  1
  H  H37  1  0.93834539  0.34620717  0.78467305  1
  H  H38  1  0.06163773  0.65379096  0.21533211  1
  C  C39  1  0.56456669  0.68356453  0.29516813  1
  C  C40  1  0.43544478  0.31643317  0.70484081  1
  C  C41  1  0.61663458  0.66228073  0.19157364  1
  C  C42  1  0.38338035  0.33772457  0.80843629  1
  C  C43  1  0.62729136  0.54314234  0.15255909  1
  C  C44  1  0.37273878  0.45686699  0.84744689  1
  C  C45  1  0.58052716  0.44752880  0.21042869  1
  C  C46  1  0.41950064  0.55247506  0.78956799  1
  C  C47  1  0.52568446  0.46931508  0.31100257  1
  C  C48  1  0.47433181  0.53068051  0.68898962  1
  C  C49  1  0.51929377  0.58699980  0.35433711  1
  C  C50  1  0.48071943  0.41299151  0.64566400  1
  C  C51  1  0.65781822  0.76216337  0.12083462  1
  C  C52  1  0.34217909  0.23784999  0.87917716  1
  C  C53  1  0.34336206  0.83111421  0.51754993  1
  C  C54  1  0.65663512  0.16888055  0.48245591  1
  C  C55  1  0.30683411  0.84407527  0.62895212  1
  C  C56  1  0.69315947  0.15592559  0.37105166  1
  C  C57  1  0.13687464  0.85668776  0.61611042  1
  C  C58  1  0.86311898  0.14331214  0.38389208  1
  C  C59  1  0.00768441  0.85182062  0.49799070  1
  C  C60  1  0.99231090  0.14817652  0.50201142  1
  C  C61  1  0.04564970  0.83598928  0.38902868  1
  C  C62  1  0.95434783  0.16400366  0.61097496  1
  C  C63  1  0.21358611  0.82559809  0.39872163  1
  C  C64  1  0.78641228  0.17439316  0.60128397  1
  C  C65  1  0.43809354  0.84553185  0.76015152  1
  C  C66  1  0.56189616  0.15447450  0.23985174  1
  C  C67  1  0.81465068  0.11574125  0.96936705  1
  C  C68  1  0.18533806  0.88426993  0.03062513  1
  C  C69  1  0.91348758  0.64169485  0.77668616  1
  C  C70  1  0.08651405  0.35830387  0.22331222  1
  C  C71  1  0.93796903  0.49679715  0.62234206  1
  C  C72  1  0.06202036  0.50319190  0.37766042  1
  C  C73  1  0.92474473  0.43171420  0.82863015  1
  C  C74  1  0.07525361  0.56828615  0.17137715  1
  S  S75  1  0.55529409  0.83062195  0.35078683  1
  S  S76  1  0.44470752  0.16937270  0.64922552  1
  S  S77  1  0.55458936  0.82101152  0.53002560  1
  S  S78  1  0.44540926  0.17897690  0.46998492  1
  N  N79  1  0.92341029  0.52756470  0.74285729  1
  N  N80  1  0.07658763  0.47243205  0.25714617  1
  O  O81  1  0.74290357  0.73527172  0.05210899  1
  O  O82  1  0.25708950  0.26475580  0.94789651  1
  O  O83  1  0.60408307  0.86691522  0.13355190  1
  O  O84  1  0.39589827  0.13309353  0.86646527  1
  O  O85  1  0.59044748  0.82164487  0.77325673  1
  O  O86  1  0.40954406  0.17836336  0.22675111  1
  O  O87  1  0.38694040  0.86518974  0.85102463  1
  O  O88  1  0.61304305  0.13482102  0.14897503  1
  O  O89  1  0.74595235  0.01386059  0.96980765  1
  O  O90  1  0.25403650  0.98614850  0.03018059  1
  O  O91  1  0.93009354  0.13303337  0.92519014  1
  O  O92  1  0.06989734  0.86697556  0.07480598  1
  O  O93  1  0.91009444  0.67044037  0.88358266  1
  O  O94  1  0.08990544  0.32956472  0.11641368  1
  O  O95  1  0.90348575  0.92860612  0.78921808  1
  O  O96  1  0.09650195  0.07139972  0.21077504  1
