# generated using pymatgen
data_Mn2NiH36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50826007
_cell_length_b   11.11480387
_cell_length_c   11.36013196
_cell_angle_alpha   90.95814927
_cell_angle_beta   111.14623096
_cell_angle_gamma   89.46376257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NiH36C36S4(NO8)2
_chemical_formula_sum   'Mn2 Ni1 H36 C36 S4 N2 O16'
_cell_volume   1001.81395832
_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  0.82619077  0.83707833  0.93304624  1
  Mn  Mn1  1  0.17380474  0.16292746  0.06695003  1
  Ni  Ni2  1  0.49999846  0.00000391  -0.00000062  1
  H  H3  1  0.91963779  0.01302099  0.82486223  1
  H  H4  1  0.08034609  0.98698605  0.17512667  1
  H  H5  1  0.80191321  0.93612886  0.71012001  1
  H  H6  1  0.19807616  0.06387039  0.28987168  1
  H  H7  1  0.66987634  0.52856392  0.07522080  1
  H  H8  1  0.33016074  0.47145320  0.92478811  1
  H  H9  1  0.58622995  0.35693601  0.17607110  1
  H  H10  1  0.41380699  0.64307019  0.82392444  1
  H  H11  1  0.48641153  0.39420780  0.35473491  1
  H  H12  1  0.51360436  0.60578428  0.64525238  1
  H  H13  1  0.47767863  0.60464686  0.43443740  1
  H  H14  1  0.52233316  0.39533880  0.56556391  1
  H  H15  1  0.10388585  0.87254849  0.70123380  1
  H  H16  1  0.89610696  0.12745340  0.29876771  1
  H  H17  1  0.87582729  0.86221075  0.49084659  1
  H  H18  1  0.12416679  0.13778583  0.50915473  1
  H  H19  1  0.94536427  0.83313167  0.29753094  1
  H  H20  1  0.05463417  0.16685821  0.70247250  1
  H  H21  1  0.24571163  0.81435357  0.31653232  1
  H  H22  1  0.75428762  0.18563490  0.68347405  1
  H  H23  1  0.76192837  0.19715998  0.01252926  1
  H  H24  1  0.23805493  0.80285005  0.98745990  1
  H  H25  1  0.90890235  0.70808390  0.70622077  1
  H  H26  1  0.09110390  0.29191193  0.29377630  1
  H  H27  1  0.93589672  0.57831008  0.56997626  1
  H  H28  1  0.06408977  0.42167612  0.43002123  1
  H  H29  1  0.83344977  0.43750586  0.56432837  1
  H  H30  1  0.16653792  0.56248249  0.43568070  1
  H  H31  1  0.05683364  0.44682466  0.63594840  1
  H  H32  1  0.94315450  0.55316308  0.36405350  1
  H  H33  1  0.80842556  0.43123938  0.84835424  1
  H  H34  1  0.19158272  0.56877062  0.15166513  1
  H  H35  1  0.03099443  0.44093982  0.91722200  1
  H  H36  1  0.96901487  0.55905536  0.08277993  1
  H  H37  1  0.93777057  0.34387791  0.78427334  1
  H  H38  1  0.06221010  0.65612060  0.21572969  1
  C  C39  1  0.56114858  0.68413048  0.29538620  1
  C  C40  1  0.43885993  0.31586822  0.70461975  1
  C  C41  1  0.61107504  0.66378804  0.19067449  1
  C  C42  1  0.38893875  0.33621877  0.80933276  1
  C  C43  1  0.62449216  0.54473550  0.15240961  1
  C  C44  1  0.37553524  0.45527440  0.84759556  1
  C  C45  1  0.57979054  0.44823623  0.21041779  1
  C  C46  1  0.42023607  0.55176822  0.78957913  1
  C  C47  1  0.52523079  0.46941185  0.31117850  1
  C  C48  1  0.47478594  0.53058422  0.68881483  1
  C  C49  1  0.51853630  0.58683564  0.35509958  1
  C  C50  1  0.48147487  0.41315712  0.64490028  1
  C  C51  1  0.65092749  0.76350642  0.11882541  1
  C  C52  1  0.34907308  0.23650431  0.88117967  1
  C  C53  1  0.34337464  0.83195651  0.52002959  1
  C  C54  1  0.65662246  0.16803800  0.47997579  1
  C  C55  1  0.30623905  0.84633124  0.63092472  1
  C  C56  1  0.69375490  0.15366949  0.36907865  1
  C  C57  1  0.13582204  0.85780227  0.61740310  1
  C  C58  1  0.86417138  0.14219774  0.38259892  1
  C  C59  1  0.00702034  0.85193293  0.49890640  1
  C  C60  1  0.99297413  0.14806427  0.50109568  1
  C  C61  1  0.04589743  0.83586543  0.39043205  1
  C  C62  1  0.95409981  0.16412798  0.60957155  1
  C  C63  1  0.21412292  0.82542384  0.40096618  1
  C  C64  1  0.78587508  0.17456828  0.59903921  1
  C  C65  1  0.43919748  0.85001932  0.76186491  1
  C  C66  1  0.56079467  0.14998632  0.23813818  1
  C  C67  1  0.79952954  0.11727636  0.96974575  1
  C  C68  1  0.20046181  0.88273221  0.03025080  1
  C  C69  1  0.91625691  0.63979199  0.77742636  1
  C  C70  1  0.08374318  0.36020729  0.22257265  1
  C  C71  1  0.93825074  0.49527059  0.62115616  1
  C  C72  1  0.06173905  0.50471898  0.37884711  1
  C  C73  1  0.92496370  0.42985932  0.82762965  1
  C  C74  1  0.07503530  0.57014094  0.17237760  1
  S  S75  1  0.55531411  0.83121682  0.35094887  1
  S  S76  1  0.44468628  0.16877936  0.64905964  1
  S  S77  1  0.55363939  0.82170384  0.53042322  1
  S  S78  1  0.44635931  0.17828446  0.46958497  1
  N  N79  1  0.92382355  0.52561226  0.74179246  1
  N  N80  1  0.07617517  0.47438506  0.25821186  1
  O  O81  1  0.74360357  0.73731854  0.05578256  1
  O  O82  1  0.25639960  0.26269843  0.94422289  1
  O  O83  1  0.59095199  0.86712966  0.12713591  1
  O  O84  1  0.40903538  0.13287684  0.87286647  1
  O  O85  1  0.58953950  0.82105349  0.77482977  1
  O  O86  1  0.41045320  0.17895190  0.22517531  1
  O  O87  1  0.38961090  0.87685050  0.85230180  1
  O  O88  1  0.61037943  0.12315780  0.14769973  1
  O  O89  1  0.72684484  0.01739900  0.97056650  1
  O  O90  1  0.27315059  0.98260860  0.02943432  1
  O  O91  1  0.91615966  0.12943722  0.92588542  1
  O  O92  1  0.08383373  0.87057039  0.07411277  1
  O  O93  1  0.91693348  0.66863167  0.88509692  1
  O  O94  1  0.08306083  0.33137353  0.11489925  1
  O  O95  1  0.90480142  0.93079811  0.78497633  1
  O  O96  1  0.09518587  0.06920706  0.21501793  1
