# generated using pymatgen
data_FeNi2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50110254
_cell_length_b   11.10704206
_cell_length_c   11.35010705
_cell_angle_alpha   90.95122046
_cell_angle_beta   111.13148626
_cell_angle_gamma   89.47185205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2H36C36S4(NO8)2
_chemical_formula_sum   'Fe1 Ni2 H36 C36 S4 N2 O16'
_cell_volume   999.49128737
_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
  Ni  Ni0  1  0.81960277  0.83730088  0.92645226  1
  Ni  Ni1  1  0.18038188  0.16271741  0.07353246  1
  Fe  Fe2  1  0.50002832  -0.00003472  0.00012995  1
  H  H3  1  0.92397297  0.00946433  0.83220974  1
  H  H4  1  0.07601397  0.99054200  0.16777609  1
  H  H5  1  0.79865991  0.93327861  0.71919206  1
  H  H6  1  0.20133108  0.06672019  0.28079752  1
  H  H7  1  0.67228335  0.52663187  0.07247531  1
  H  H8  1  0.32775532  0.47337688  0.92753105  1
  H  H9  1  0.58572855  0.35698319  0.17400226  1
  H  H10  1  0.41431008  0.64301735  0.82599018  1
  H  H11  1  0.48666595  0.39636263  0.35341956  1
  H  H12  1  0.51333764  0.60362025  0.64655664  1
  H  H13  1  0.47935007  0.60781939  0.43103553  1
  H  H14  1  0.52066262  0.39216015  0.56896525  1
  H  H15  1  0.10864973  0.87144059  0.70240695  1
  H  H16  1  0.89134804  0.12856169  0.29759785  1
  H  H17  1  0.87890185  0.86233445  0.49238613  1
  H  H18  1  0.12109569  0.13766336  0.50761805  1
  H  H19  1  0.94634825  0.83360590  0.29790054  1
  H  H20  1  0.05364704  0.16638546  0.70210240  1
  H  H21  1  0.24658368  0.81474092  0.31531114  1
  H  H22  1  0.75341708  0.18524721  0.68469365  1
  H  H23  1  0.76878085  0.18931172  0.01029127  1
  H  H24  1  0.23120239  0.81069714  0.98970409  1
  H  H25  1  0.90833056  0.71114858  0.70618723  1
  H  H26  1  0.09167492  0.28884642  0.29381051  1
  H  H27  1  0.93600621  0.58099978  0.57263098  1
  H  H28  1  0.06397946  0.41898678  0.42736575  1
  H  H29  1  0.83262249  0.44063775  0.56835697  1
  H  H30  1  0.16736620  0.55935092  0.43165111  1
  H  H31  1  0.05624341  0.44965853  0.63983737  1
  H  H32  1  0.94374525  0.55033079  0.36016391  1
  H  H33  1  0.80820700  0.43219506  0.85078902  1
  H  H34  1  0.19179989  0.56781503  0.14922963  1
  H  H35  1  0.03135037  0.44171875  0.92003162  1
  H  H36  1  0.96865661  0.55827884  0.07997017  1
  H  H37  1  0.93803975  0.34823484  0.78440759  1
  H  H38  1  0.06194221  0.65176347  0.21559840  1
  C  C39  1  0.56627525  0.68537458  0.29274691  1
  C  C40  1  0.43373389  0.31461735  0.70726323  1
  C  C41  1  0.61783815  0.66388994  0.18869414  1
  C  C42  1  0.38218060  0.33609942  0.81131706  1
  C  C43  1  0.62855481  0.54421671  0.15043980  1
  C  C44  1  0.37147408  0.45578221  0.84956324  1
  C  C45  1  0.58112406  0.44858932  0.20843682  1
  C  C46  1  0.41890339  0.55140695  0.79155933  1
  C  C47  1  0.52630406  0.47076472  0.30907829  1
  C  C48  1  0.47370909  0.52922393  0.69091109  1
  C  C49  1  0.52071336  0.58872772  0.35209744  1
  C  C50  1  0.47929592  0.41125916  0.64790146  1
  C  C51  1  0.65721153  0.76421786  0.11652339  1
  C  C52  1  0.34281612  0.23576767  0.88349620  1
  C  C53  1  0.34598481  0.83108043  0.51914216  1
  C  C54  1  0.65401196  0.16891227  0.48086222  1
  C  C55  1  0.30972806  0.84430636  0.63091344  1
  C  C56  1  0.69026825  0.15569752  0.36908875  1
  C  C57  1  0.13966411  0.85666189  0.61812616  1
  C  C58  1  0.86033210  0.14333750  0.38187735  1
  C  C59  1  0.00995296  0.85198377  0.49988152  1
  C  C60  1  0.99004415  0.14801262  0.50012252  1
  C  C61  1  0.04754609  0.83643420  0.39061098  1
  C  C62  1  0.95245014  0.16355951  0.60939207  1
  C  C63  1  0.21567329  0.82587607  0.40018663  1
  C  C64  1  0.78432166  0.17411366  0.59981598  1
  C  C65  1  0.44060016  0.84689731  0.76307861  1
  C  C66  1  0.55940662  0.15314125  0.23691947  1
  C  C67  1  0.81703396  0.11118645  0.97244268  1
  C  C68  1  0.18292225  0.88882858  0.02752318  1
  C  C69  1  0.91079278  0.64436637  0.77772960  1
  C  C70  1  0.08920669  0.35563305  0.22227063  1
  C  C71  1  0.93782944  0.49859968  0.62470173  1
  C  C72  1  0.06216035  0.50139061  0.37530098  1
  C  C73  1  0.92493956  0.43294414  0.83019393  1
  C  C74  1  0.07505858  0.56705717  0.16981322  1
  S  S75  1  0.55808230  0.83144025  0.34966871  1
  S  S76  1  0.44192386  0.16854561  0.65036126  1
  S  S77  1  0.55633112  0.82114693  0.53099706  1
  S  S78  1  0.44366872  0.17884240  0.46901784  1
  N  N79  1  0.92346336  0.52978692  0.74528145  1
  N  N80  1  0.07653244  0.47021089  0.25472182  1
  O  O81  1  0.74487536  0.73861768  0.04947540  1
  O  O82  1  0.25512701  0.26139249  0.95052400  1
  O  O83  1  0.59896932  0.86812294  0.12760444  1
  O  O84  1  0.40108603  0.13186311  0.87246531  1
  O  O85  1  0.59319238  0.82272425  0.77713882  1
  O  O86  1  0.40680124  0.17727067  0.22285429  1
  O  O87  1  0.38745403  0.86797640  0.85277297  1
  O  O88  1  0.61254898  0.13213702  0.14720703  1
  O  O89  1  0.74438545  0.01019866  0.96884456  1
  O  O90  1  0.25549299  0.98983275  0.03102135  1
  O  O91  1  0.93952370  0.12759944  0.93521256  1
  O  O92  1  0.06046314  0.87241656  0.06478543  1
  O  O93  1  0.90200044  0.67541272  0.88249635  1
  O  O94  1  0.09799642  0.32459533  0.11750053  1
  O  O95  1  0.90268343  0.92666450  0.79304030  1
  O  O96  1  0.09730934  0.07334110  0.20694861  1
