# generated using pymatgen
data_MnNiH40C40(N2O)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05814583
_cell_length_b   12.23678738
_cell_length_c   11.35839883
_cell_angle_alpha   79.70939287
_cell_angle_beta   80.90945109
_cell_angle_gamma   70.73312790
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiH40C40(N2O)8
_chemical_formula_sum   'Mn1 Ni1 H40 C40 N16 O8'
_cell_volume   1034.33583975
_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  0.00000045  -0.00000153  -0.00000094  1
  Ni  Ni1  1  0.49999790  0.50000354  0.50000139  1
  H  H2  1  0.23509419  0.43596441  0.83489333  1
  H  H3  1  0.76490777  0.56403208  0.16511147  1
  H  H4  1  0.81559242  0.37411643  0.09522855  1
  H  H5  1  0.18440902  0.62588057  0.90477547  1
  H  H6  1  0.69891658  0.09854391  0.82536080  1
  H  H7  1  0.30108674  0.90145550  0.17463602  1
  H  H8  1  0.65177555  0.10164036  0.19241973  1
  H  H9  1  0.34822565  0.89836007  0.80757654  1
  H  H10  1  0.33046925  0.21257333  0.11747261  1
  H  H11  1  0.66953159  0.78742391  0.88252334  1
  H  H12  1  0.37016359  0.19098340  0.87998451  1
  H  H13  1  0.62983890  0.80901361  0.12001162  1
  H  H14  1  0.09099395  0.15686997  0.75651313  1
  H  H15  1  0.90900504  0.84313234  0.24349071  1
  H  H16  1  0.97608818  0.84106759  0.81200018  1
  H  H17  1  0.02392031  0.15893151  0.18798996  1
  H  H18  1  0.09843113  0.87666888  0.57776010  1
  H  H19  1  0.90158488  0.12333703  0.42223238  1
  H  H20  1  0.15096908  0.08697396  0.54520947  1
  H  H21  1  0.84903960  0.91303343  0.45479235  1
  H  H22  1  0.42572933  0.19521702  0.37547346  1
  H  H23  1  0.57427126  0.80478630  0.62452374  1
  H  H24  1  0.62332429  0.97230173  0.69448262  1
  H  H25  1  0.37668328  0.02770013  0.30551208  1
  H  H26  1  0.36914218  0.69853772  0.28853160  1
  H  H27  1  0.63084795  0.30146722  0.71147058  1
  H  H28  1  0.55699325  0.33593026  0.30932566  1
  H  H29  1  0.44300966  0.66407542  0.69067826  1
  H  H30  1  0.42501062  0.41773086  0.09456474  1
  H  H31  1  0.57499319  0.58227101  0.90543849  1
  H  H32  1  0.31304439  0.65319278  0.08416466  1
  H  H33  1  0.68694315  0.34680916  0.91583931  1
  H  H34  1  0.22218681  0.39047750  0.63772447  1
  H  H35  1  0.77781719  0.60952553  0.36227630  1
  H  H36  1  0.16238083  0.72271826  0.45956928  1
  H  H37  1  0.83760456  0.27728739  0.54043468  1
  H  H38  1  0.83915393  0.71682584  0.56423605  1
  H  H39  1  0.16083524  0.28317003  0.43576570  1
  H  H40  1  0.89394156  0.50211691  0.69376764  1
  H  H41  1  0.10605978  0.49787850  0.30623448  1
  C  C42  1  0.04708612  0.27803497  0.91029700  1
  C  C43  1  0.95291472  0.72196399  0.08970518  1
  C  C44  1  0.02603769  0.39129432  0.95813436  1
  C  C45  1  0.97396317  0.60870334  0.04186948  1
  C  C46  1  0.13012593  0.46340156  0.90701512  1
  C  C47  1  0.86987559  0.53659560  0.09298927  1
  C  C48  1  0.89696928  0.42928909  0.05298803  1
  C  C49  1  0.10303209  0.57070819  0.94701616  1
  C  C50  1  0.61663255  0.11131236  0.10232896  1
  C  C51  1  0.38336843  0.88868637  0.89766790  1
  C  C52  1  0.45056818  0.16800956  0.06379032  1
  C  C53  1  0.54943317  0.83198831  0.93620578  1
  C  C54  1  0.46914842  0.15834169  0.94270676  1
  C  C55  1  0.53085386  0.84165550  0.05728963  1
  C  C56  1  0.01221617  0.91643809  0.76538041  1
  C  C57  1  0.98779169  0.08356270  0.23461310  1
  C  C58  1  0.07558393  0.93473454  0.64540064  1
  C  C59  1  0.92442697  0.06526963  0.35459430  1
  C  C60  1  0.10717903  0.04115890  0.62866442  1
  C  C61  1  0.89282762  0.95884641  0.37133496  1
  C  C62  1  0.54020251  0.19902224  0.58644180  1
  C  C63  1  0.45979738  0.80098064  0.41355607  1
  C  C64  1  0.52254639  0.09570352  0.54140357  1
  C  C65  1  0.47745789  0.90429891  0.45859233  1
  C  C66  1  0.45568060  0.10983247  0.43108800  1
  C  C67  1  0.54432279  0.89017016  0.56890817  1
  C  C68  1  0.56805188  0.98487227  0.60952445  1
  C  C69  1  0.43195399  0.01512994  0.39047087  1
  C  C70  1  0.49125940  0.42592149  0.27497277  1
  C  C71  1  0.50874081  0.57408336  0.72503087  1
  C  C72  1  0.43080158  0.46857151  0.16267182  1
  C  C73  1  0.56919773  0.53143181  0.83733171  1
  C  C74  1  0.36816684  0.58874114  0.15816137  1
  C  C75  1  0.63182504  0.41126162  0.84184243  1
  C  C76  1  0.13093448  0.65138435  0.51968552  1
  C  C77  1  0.86905584  0.34861963  0.48031847  1
  C  C78  1  0.96543731  0.64905212  0.57589963  1
  C  C79  1  0.03455475  0.35094737  0.42410347  1
  C  C80  1  0.99104998  0.53902713  0.64029684  1
  C  C81  1  0.00894772  0.46097153  0.35970591  1
  N  N82  1  0.73292578  0.06854936  0.00942802  1
  N  N83  1  0.26707574  0.93144827  0.99056955  1
  N  N84  1  0.63850260  0.09636508  0.91215490  1
  N  N85  1  0.36149984  0.90363274  0.08784183  1
  N  N86  1  0.00477950  1.00798815  0.82030586  1
  N  N87  1  0.99522210  -0.00798859  0.17969165  1
  N  N88  1  0.06647177  0.08308485  0.73428381  1
  N  N89  1  0.93352840  0.91691806  0.26571703  1
  N  N90  1  0.46250296  0.51610232  0.33729861  1
  N  N91  1  0.53749168  0.48390357  0.66270457  1
  N  N92  1  0.38565063  0.61520542  0.26477853  1
  N  N93  1  0.61433722  0.38479921  0.73522534  1
  N  N94  1  0.25234025  0.54630975  0.54724156  1
  N  N95  1  0.74765506  0.45369650  0.45276228  1
  N  N96  1  0.16445655  0.47950192  0.62385992  1
  N  N97  1  0.83554327  0.52050060  0.37614299  1
  O  O98  1  0.99223860  0.19977321  0.97877608  1
  O  O99  1  0.00776056  0.80022531  0.02122376  1
  O  O100  1  0.11807354  0.26994877  0.80220390  1
  O  O101  1  0.88192971  0.73005129  0.19779855  1
  O  O102  1  0.44545125  0.29921935  0.54429948  1
  O  O103  1  0.55454477  0.70078294  0.45570014  1
  O  O104  1  0.65124414  0.17824960  0.66284554  1
  O  O105  1  0.34875451  0.82175428  0.33715288  1
