# generated using pymatgen
data_NiH14C20N2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99654512
_cell_length_b   10.16408532
_cell_length_c   11.31040986
_cell_angle_alpha   111.98141316
_cell_angle_beta   95.19710349
_cell_angle_gamma   114.87859931
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH14C20N2O5
_chemical_formula_sum   'Ni2 H28 C40 N4 O10'
_cell_volume   831.37678889
_cell_formula_units_Z   2
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  0.46863812  0.85381396  0.69795290  1
  Ni  Ni1  1  0.53141807  0.14624655  0.30206543  1
  H  H2  1  0.38260023  0.80675375  0.40153391  1
  H  H3  1  0.61736211  0.19322460  0.59845824  1
  H  H4  1  0.46383113  0.68195123  0.20538443  1
  H  H5  1  0.53615697  0.31806522  0.79460216  1
  H  H6  1  0.64967346  0.55749510  0.22088374  1
  H  H7  1  0.35028578  0.44248784  0.77908841  1
  H  H8  1  0.82602099  0.50467001  0.37385331  1
  H  H9  1  0.17392574  0.49528839  0.62610256  1
  H  H10  1  0.94100763  0.54818829  0.60068542  1
  H  H11  1  0.05893296  0.45174378  0.39926594  1
  H  H12  1  0.95656026  0.66103139  0.84776642  1
  H  H13  1  0.04337007  0.33885955  0.15217456  1
  H  H14  1  0.85222430  0.80537980  0.02821893  1
  H  H15  1  0.14767482  0.19445366  0.97173033  1
  H  H16  1  0.64457237  0.88306080  0.96927474  1
  H  H17  1  0.35540421  0.11687615  0.03071033  1
  H  H18  1  0.95590618  0.28328008  0.77952940  1
  H  H19  1  0.04415558  0.71678494  0.22048578  1
  H  H20  1  0.78122724  0.44380825  0.12024338  1
  H  H21  1  0.21884793  0.55624797  0.87978993  1
  H  H22  1  0.20583061  0.91390316  0.41434609  1
  H  H23  1  0.79417792  0.08614878  0.58571467  1
  H  H24  1  0.97716284  0.04105994  0.72788107  1
  H  H25  1  0.02283659  0.95897922  0.27217733  1
  H  H26  1  0.25728117  0.85665861  0.80830858  1
  H  H27  1  0.74272329  0.14331857  0.19168620  1
  H  H28  1  0.35588821  0.81148182  0.90052040  1
  H  H29  1  0.64417622  0.18854693  0.09947339  1
  C  C30  1  0.46355752  0.75378430  0.40914222  1
  C  C31  1  0.53642584  0.24621292  0.59084666  1
  C  C32  1  0.50982840  0.68237690  0.29801516  1
  C  C33  1  0.49015149  0.31762552  0.70196734  1
  C  C34  1  0.61530087  0.61698868  0.30737069  1
  C  C35  1  0.38467061  0.38300188  0.69260632  1
  C  C36  1  0.68025956  0.62923298  0.43161072  1
  C  C37  1  0.31971363  0.37075027  0.56836338  1
  C  C38  1  0.79236936  0.57130692  0.45765685  1
  C  C39  1  0.20758862  0.42865438  0.54230609  1
  C  C40  1  0.85336231  0.59209453  0.58373803  1
  C  C41  1  0.14658603  0.40784917  0.41622166  1
  C  C42  1  0.80524184  0.66967493  0.69437872  1
  C  C43  1  0.19471475  0.33026868  0.30558569  1
  C  C44  1  0.86405870  0.69781988  0.82595595  1
  C  C45  1  0.13587678  0.30208432  0.17399981  1
  C  C46  1  0.80656766  0.77574428  0.92435750  1
  C  C47  1  0.19336464  0.22414858  0.07560310  1
  C  C48  1  0.68927457  0.82182924  0.89196339  1
  C  C49  1  0.31070913  0.17812439  0.10801609  1
  C  C50  1  0.68833322  0.72313396  0.66959986  1
  C  C51  1  0.31165821  0.27684996  0.33037770  1
  C  C52  1  0.62859225  0.70508078  0.54059798  1
  C  C53  1  0.37139945  0.29491413  0.45938326  1
  C  C54  1  0.68903391  0.18520937  0.88084456  1
  C  C55  1  0.31102893  0.81484621  0.11917390  1
  C  C56  1  0.85013660  0.34715902  0.94214810  1
  C  C57  1  0.14992279  0.65289688  0.05787069  1
  C  C58  1  0.97470055  0.37897393  0.87569446  1
  C  C59  1  0.02535865  0.62108362  0.12432375  1
  C  C60  1  0.87703221  0.46876581  0.06721369  1
  C  C61  1  0.12303125  0.53129040  0.93280911  1
  C  C62  1  0.20600669  0.93992583  0.66140105  1
  C  C63  1  0.79400616  0.06012219  0.33865550  1
  C  C64  1  0.10072660  0.97236610  0.57870372  1
  C  C65  1  0.89928679  0.02768731  0.42135928  1
  C  C66  1  0.11196887  0.94742677  0.45027329  1
  C  C67  1  0.88804382  0.05262647  0.54979033  1
  C  C68  1  0.98861854  0.02552232  0.62855792  1
  C  C69  1  0.01138892  0.97452414  0.37150348  1
  N  N70  1  0.51942239  0.76230286  0.52786446  1
  N  N71  1  0.48057719  0.23769912  0.47212388  1
  N  N72  1  0.62771993  0.79232753  0.76611690  1
  N  N73  1  0.37230833  0.20768663  0.23387209  1
  O  O74  1  0.66588615  0.08593808  0.76156351  1
  O  O75  1  0.33419742  0.91409915  0.23846638  1
  O  O76  1  0.58518133  0.15825734  0.94811867  1
  O  O77  1  0.41486816  0.84181823  0.05189351  1
  O  O78  1  0.29645802  0.88161479  0.60318681  1
  O  O79  1  0.70364075  0.11853594  0.39689792  1
  O  O80  1  0.19698641  0.96865800  0.77838940  1
  O  O81  1  0.80294201  0.03128154  0.22163650  1
  O  O82  1  0.30773847  0.78279487  0.80494156  1
  O  O83  1  0.69229905  0.21720113  0.19504639  1
