# generated using pymatgen
data_CoNi2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49994273
_cell_length_b   11.10392805
_cell_length_c   11.34657860
_cell_angle_alpha   90.94793767
_cell_angle_beta   111.13208552
_cell_angle_gamma   89.47389634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2H36C36S4(NO8)2
_chemical_formula_sum   'Co1 Ni2 H36 C36 S4 N2 O16'
_cell_volume   998.76112482
_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  0.82022738  0.83769706  0.92682637  1
  Ni  Ni1  1  0.17976755  0.16230917  0.07317193  1
  Co  Co2  1  0.49999882  -0.00000407  -0.00000709  1
  H  H3  1  0.92246072  0.00967889  0.83387033  1
  H  H4  1  0.07752218  0.99032770  0.16612044  1
  H  H5  1  0.79905937  0.93349979  0.71936392  1
  H  H6  1  0.20093274  0.06649790  0.28062770  1
  H  H7  1  0.67248730  0.52837113  0.07207536  1
  H  H8  1  0.32755121  0.47164431  0.92793313  1
  H  H9  1  0.58650635  0.35802714  0.17376004  1
  H  H10  1  0.41353021  0.64197834  0.82623505  1
  H  H11  1  0.48724636  0.39716844  0.35297916  1
  H  H12  1  0.51276685  0.60282157  0.64700550  1
  H  H13  1  0.47972113  0.60842633  0.43111110  1
  H  H14  1  0.52029176  0.39155704  0.56888987  1
  H  H15  1  0.10851439  0.87161601  0.70373310  1
  H  H16  1  0.89147866  0.12838566  0.29627024  1
  H  H17  1  0.87922785  0.86222128  0.49326286  1
  H  H18  1  0.12076768  0.13777722  0.50673951  1
  H  H19  1  0.94782229  0.83381652  0.29904403  1
  H  H20  1  0.05217633  0.16617545  0.70095865  1
  H  H21  1  0.24800548  0.81479395  0.31707877  1
  H  H22  1  0.75199391  0.18519452  0.68292760  1
  H  H23  1  0.76653076  0.18897131  0.01078862  1
  H  H24  1  0.23345011  0.81104079  0.98919941  1
  H  H25  1  0.90818273  0.71123295  0.70624610  1
  H  H26  1  0.09182309  0.28876248  0.29375190  1
  H  H27  1  0.93602285  0.58103691  0.57262421  1
  H  H28  1  0.06396297  0.41894996  0.42737250  1
  H  H29  1  0.83259309  0.44063892  0.56832070  1
  H  H30  1  0.16739460  0.55934987  0.43168713  1
  H  H31  1  0.05628019  0.44964166  0.63987813  1
  H  H32  1  0.94370841  0.55034748  0.36012254  1
  H  H33  1  0.80821892  0.43215588  0.85087869  1
  H  H34  1  0.19178814  0.56785444  0.14913964  1
  H  H35  1  0.03143774  0.44176664  0.92017595  1
  H  H36  1  0.96856965  0.55823079  0.07982614  1
  H  H37  1  0.93824938  0.34816929  0.78461692  1
  H  H38  1  0.06173277  0.65182883  0.21538892  1
  C  C39  1  0.56506515  0.68647642  0.29215698  1
  C  C40  1  0.43494194  0.31351928  0.70784873  1
  C  C41  1  0.61542615  0.66521350  0.18744932  1
  C  C42  1  0.38458456  0.33479249  0.81255687  1
  C  C43  1  0.62783381  0.54565739  0.14967095  1
  C  C44  1  0.37219303  0.45435136  0.85033313  1
  C  C45  1  0.58132859  0.44971986  0.20796449  1
  C  C46  1  0.41869686  0.55028290  0.79203198  1
  C  C47  1  0.52658229  0.47171275  0.30869369  1
  C  C48  1  0.47343295  0.52828161  0.69129820  1
  C  C49  1  0.52078598  0.58956282  0.35195935  1
  C  C50  1  0.47922427  0.41042776  0.64804012  1
  C  C51  1  0.65295390  0.76533620  0.11429238  1
  C  C52  1  0.34704981  0.23467803  0.88571728  1
  C  C53  1  0.34692950  0.83153248  0.52094074  1
  C  C54  1  0.65306609  0.16846209  0.47906415  1
  C  C55  1  0.31019163  0.84544907  0.63240727  1
  C  C56  1  0.68980098  0.15455101  0.36759646  1
  C  C57  1  0.13985105  0.85711629  0.61944928  1
  C  C58  1  0.86014163  0.14288365  0.38055342  1
  C  C59  1  0.01037742  0.85198206  0.50102765  1
  C  C60  1  0.98961748  0.14801580  0.49897484  1
  C  C61  1  0.04855941  0.83646931  0.39193882  1
  C  C62  1  0.95143732  0.16352451  0.60806481  1
  C  C63  1  0.21686555  0.82589746  0.40186810  1
  C  C64  1  0.78313129  0.17409397  0.59813694  1
  C  C65  1  0.44157444  0.84962872  0.76426196  1
  C  C66  1  0.55841749  0.15037514  0.23574078  1
  C  C67  1  0.81439431  0.11059691  0.97295607  1
  C  C68  1  0.18559506  0.88941305  0.02703962  1
  C  C69  1  0.91081948  0.64442455  0.77786755  1
  C  C70  1  0.08918021  0.35557416  0.22213185  1
  C  C71  1  0.93784174  0.49860472  0.62470314  1
  C  C72  1  0.06214791  0.50138528  0.37529893  1
  C  C73  1  0.92499898  0.43293373  0.83030724  1
  C  C74  1  0.07499935  0.56706749  0.16969997  1
  S  S75  1  0.55782791  0.83240395  0.34984458  1
  S  S76  1  0.44218299  0.16758969  0.65016647  1
  S  S77  1  0.55698489  0.82153550  0.53192244  1
  S  S78  1  0.44301308  0.17845968  0.46808367  1
  N  N79  1  0.92343575  0.52978885  0.74531975  1
  N  N80  1  0.07656063  0.47020854  0.25468274  1
  O  O81  1  0.74438533  0.74093347  0.04970034  1
  O  O82  1  0.25561248  0.25908596  0.95030369  1
  O  O83  1  0.59055544  0.86811130  0.12402913  1
  O  O84  1  0.40944793  0.13190227  0.87598468  1
  O  O85  1  0.59307129  0.82214404  0.77836584  1
  O  O86  1  0.40692050  0.17786270  0.22163680  1
  O  O87  1  0.38945762  0.87537358  0.85386954  1
  O  O88  1  0.61053181  0.12463097  0.14613229  1
  O  O89  1  0.74101423  0.00960101  0.96837429  1
  O  O90  1  0.25897934  0.99040703  0.03162266  1
  O  O91  1  0.93787598  0.12619119  0.93655971  1
  O  O92  1  0.06211668  0.87381870  0.06343980  1
  O  O93  1  0.90231657  0.67543421  0.88272291  1
  O  O94  1  0.09767985  0.32457040  0.11727403  1
  O  O95  1  0.90270496  0.92712007  0.79359722  1
  O  O96  1  0.09728194  0.07288450  0.20639973  1
