# generated using pymatgen
data_Ni3H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49833802
_cell_length_b   11.10296912
_cell_length_c   11.34520629
_cell_angle_alpha   90.94795024
_cell_angle_beta   111.13030523
_cell_angle_gamma   89.47756368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3H36C36S4(NO8)2
_chemical_formula_sum   'Ni3 H36 C36 S4 N2 O16'
_cell_volume   998.37779015
_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  0.81950251  0.83796091  0.92703624  1
  Ni  Ni1  1  0.18049020  0.16204558  0.07296142  1
  Ni  Ni2  1  0.49999778  0.00000375  0.00000142  1
  H  H3  1  0.92092589  0.00933867  0.83470241  1
  H  H4  1  0.07905787  0.99066875  0.16528828  1
  H  H5  1  0.79865417  0.93351631  0.71906908  1
  H  H6  1  0.20133832  0.06648175  0.28092300  1
  H  H7  1  0.67255307  0.52844320  0.07176160  1
  H  H8  1  0.32748462  0.47157294  0.92824718  1
  H  H9  1  0.58650274  0.35803350  0.17363925  1
  H  H10  1  0.41353347  0.64197158  0.82635516  1
  H  H11  1  0.48738807  0.39735445  0.35286123  1
  H  H12  1  0.51262536  0.60263627  0.64712351  1
  H  H13  1  0.47987137  0.60862920  0.43098003  1
  H  H14  1  0.52014163  0.39135535  0.56902164  1
  H  H15  1  0.10882115  0.87186332  0.70437696  1
  H  H16  1  0.89117264  0.12813818  0.29562580  1
  H  H17  1  0.87946354  0.86221988  0.49384377  1
  H  H18  1  0.12053154  0.13777822  0.50615766  1
  H  H19  1  0.94825179  0.83413885  0.29959076  1
  H  H20  1  0.05174686  0.16585306  0.70041240  1
  H  H21  1  0.24853865  0.81482366  0.31766279  1
  H  H22  1  0.75146156  0.18516466  0.68234429  1
  H  H23  1  0.76396477  0.18945604  0.01104654  1
  H  H24  1  0.23601440  0.81055542  0.98894041  1
  H  H25  1  0.90817455  0.71127836  0.70627636  1
  H  H26  1  0.09183167  0.28871724  0.29372174  1
  H  H27  1  0.93605755  0.58109363  0.57270142  1
  H  H28  1  0.06392872  0.41889303  0.42729509  1
  H  H29  1  0.83263005  0.44072409  0.56843485  1
  H  H30  1  0.16735810  0.55926442  0.43157314  1
  H  H31  1  0.05626681  0.44968573  0.63998324  1
  H  H32  1  0.94372219  0.55030331  0.36001766  1
  H  H33  1  0.80824458  0.43209633  0.85097716  1
  H  H34  1  0.19176159  0.56791375  0.14904067  1
  H  H35  1  0.03148961  0.44173836  0.92030032  1
  H  H36  1  0.96851770  0.55825903  0.07970209  1
  H  H37  1  0.93834730  0.34819203  0.78469807  1
  H  H38  1  0.06163503  0.65180588  0.21530796  1
  C  C39  1  0.56492023  0.68656708  0.29174289  1
  C  C40  1  0.43508719  0.31343054  0.70826262  1
  C  C41  1  0.61524436  0.66529658  0.18701138  1
  C  C42  1  0.38476661  0.33470930  0.81299380  1
  C  C43  1  0.62768797  0.54577465  0.14932195  1
  C  C44  1  0.37233858  0.45423389  0.85068220  1
  C  C45  1  0.58139587  0.44976296  0.20771375  1
  C  C46  1  0.41863030  0.55024056  0.79228247  1
  C  C47  1  0.52671846  0.47182601  0.30845636  1
  C  C48  1  0.47329679  0.52816877  0.69153600  1
  C  C49  1  0.52081477  0.58968230  0.35174162  1
  C  C50  1  0.47919626  0.41030949  0.64825736  1
  C  C51  1  0.65257673  0.76595984  0.11423868  1
  C  C52  1  0.34742612  0.23404971  0.88576664  1
  C  C53  1  0.34721644  0.83170594  0.52160766  1
  C  C54  1  0.65278135  0.16828937  0.47839846  1
  C  C55  1  0.31040039  0.84603590  0.63307092  1
  C  C56  1  0.68959363  0.15396485  0.36693313  1
  C  C57  1  0.14007538  0.85741486  0.61995621  1
  C  C58  1  0.85991842  0.14258531  0.38004690  1
  C  C59  1  0.01067840  0.85203927  0.50158320  1
  C  C60  1  0.98931706  0.14795839  0.49841926  1
  C  C61  1  0.04898365  0.83659165  0.39251246  1
  C  C62  1  0.95101394  0.16340244  0.60749132  1
  C  C63  1  0.21724202  0.82594387  0.40249916  1
  C  C64  1  0.78275657  0.17404797  0.59750668  1
  C  C65  1  0.44211746  0.85078873  0.76477168  1
  C  C66  1  0.55787442  0.14921722  0.23523193  1
  C  C67  1  0.81090610  0.11026468  0.97365630  1
  C  C68  1  0.18908347  0.88974467  0.02634048  1
  C  C69  1  0.91088401  0.64455445  0.77808992  1
  C  C70  1  0.08911565  0.35544461  0.22190917  1
  C  C71  1  0.93787502  0.49865898  0.62484793  1
  C  C72  1  0.06211502  0.50133097  0.37515415  1
  C  C73  1  0.92502057  0.43295324  0.83042054  1
  C  C74  1  0.07497780  0.56704787  0.16958661  1
  S  S75  1  0.55736078  0.83253635  0.35007018  1
  S  S76  1  0.44264228  0.16745919  0.64993757  1
  S  S77  1  0.55736251  0.82135801  0.53211748  1
  S  S78  1  0.44263619  0.17863231  0.46788874  1
  N  N79  1  0.92348336  0.52995352  0.74546366  1
  N  N80  1  0.07651293  0.47004362  0.25453935  1
  O  O81  1  0.74402097  0.74161977  0.04934789  1
  O  O82  1  0.25598237  0.25839523  0.95065669  1
  O  O83  1  0.59103890  0.86854676  0.12504923  1
  O  O84  1  0.40895623  0.13145975  0.87495492  1
  O  O85  1  0.59313307  0.82220605  0.77877973  1
  O  O86  1  0.40685893  0.17780054  0.22122320  1
  O  O87  1  0.39001170  0.87781337  0.85414646  1
  O  O88  1  0.60998016  0.12219374  0.14585671  1
  O  O89  1  0.73427710  0.01029447  0.96746645  1
  O  O90  1  0.26571656  0.98971369  0.03253467  1
  O  O91  1  0.93645351  0.12375611  0.93923529  1
  O  O92  1  0.06353796  0.87625326  0.06076415  1
  O  O93  1  0.90257792  0.67571885  0.88295318  1
  O  O94  1  0.09741864  0.32428554  0.11704414  1
  O  O95  1  0.90179843  0.92709675  0.79377674  1
  O  O96  1  0.09818979  0.07290843  0.20621965  1
