# generated using pymatgen
data_CrNiH20C28(N3O2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.40295407
_cell_length_b   9.52130505
_cell_length_c   9.52523835
_cell_angle_alpha   81.78151396
_cell_angle_beta   75.40518012
_cell_angle_gamma   75.80309335
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiH20C28(N3O2)4
_chemical_formula_sum   'Cr1 Ni1 H20 C28 N12 O8'
_cell_volume   797.05866241
_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
  Cr  Cr0  1  0.73916477  0.94946629  0.71525335  1
  Ni  Ni1  1  0.23861837  0.71021427  0.95091957  1
  H  H2  1  0.38636611  0.01347443  0.61245710  1
  H  H3  1  0.88864086  0.61328273  0.02538033  1
  H  H4  1  0.59737670  0.48698359  0.77845101  1
  H  H5  1  0.10432256  0.77194879  0.48453947  1
  H  H6  1  0.87282771  0.87664097  0.17975252  1
  H  H7  1  0.36851743  0.17939187  0.88218406  1
  H  H8  1  0.07809042  0.30976929  0.24792030  1
  H  H9  1  0.57885516  0.24568443  0.29578765  1
  H  H10  1  0.59031818  0.92409587  0.08423525  1
  H  H11  1  0.08552348  0.08837690  0.92430004  1
  H  H12  1  0.96142506  0.11229863  0.40473142  1
  H  H13  1  0.46615779  0.40763532  0.10084445  1
  H  H14  1  0.78802455  0.62969233  0.53669691  1
  H  H15  1  0.29472375  0.53104592  0.62196663  1
  H  H16  1  0.21087883  0.03071161  0.44940756  1
  H  H17  1  0.71065755  0.45554515  0.03249037  1
  H  H18  1  0.31076526  0.98413165  0.18742612  1
  H  H19  1  0.80645587  0.19416282  0.98223316  1
  H  H20  1  0.98628040  0.56689715  0.30911395  1
  H  H21  1  0.49051937  0.30344825  0.55428948  1
  C  C22  1  0.42851536  0.99360972  0.49810114  1
  C  C23  1  0.92948823  0.49999872  0.00202206  1
  C  C24  1  0.44404914  0.89965824  0.86362193  1
  C  C25  1  0.94252559  0.86587517  0.90290865  1
  C  C26  1  0.54717599  0.74902985  0.83292321  1
  C  C27  1  0.04160150  0.82445716  0.75348149  1
  C  C28  1  0.98962485  0.33608412  0.34548944  1
  C  C29  1  0.49243774  0.34377504  0.32394673  1
  C  C30  1  0.54359335  0.94246396  0.19836312  1
  C  C31  1  0.03999026  0.20192980  0.94466756  1
  C  C32  1  0.82265333  0.26094623  0.56118025  1
  C  C33  1  0.32737416  0.56154941  0.25288374  1
  C  C34  1  0.93010451  0.22427885  0.43339756  1
  C  C35  1  0.43406388  0.43417142  0.21369815  1
  C  C36  1  0.82837239  0.51841953  0.50673929  1
  C  C37  1  0.33467206  0.50245529  0.51000627  1
  C  C38  1  0.77221725  0.40551621  0.59580640  1
  C  C39  1  0.27913878  0.59301439  0.39863946  1
  C  C40  1  0.63918707  0.93190247  0.29237268  1
  C  C41  1  0.13682281  0.29380363  0.93833167  1
  C  C42  1  0.33221905  0.00310772  0.40551874  1
  C  C43  1  0.83161327  0.40996307  0.00662215  1
  C  C44  1  0.38849958  0.97786444  0.25720265  1
  C  C45  1  0.88544399  0.26227214  0.97863551  1
  C  C46  1  0.93866581  0.48144920  0.38074724  1
  C  C47  1  0.44315998  0.37666532  0.47034739  1
  C  C48  1  0.58349167  0.95797333  0.43909661  1
  C  C49  1  0.08430969  0.43965381  0.96735244  1
  N  N50  1  0.83311019  0.91624032  0.39596844  1
  N  N51  1  0.33310160  0.39339881  0.92626325  1
  N  N52  1  0.64842801  0.26362351  0.76780117  1
  N  N53  1  0.15414552  0.76669046  0.26095699  1
  N  N54  1  0.70884514  0.94549765  0.49816257  1
  N  N55  1  0.21106456  0.49557573  0.95709792  1
  N  N56  1  0.66612226  0.39846633  0.72414061  1
  N  N57  1  0.17470558  0.72166359  0.39513783  1
  N  N58  1  0.74400533  0.17752913  0.67272626  1
  N  N59  1  0.24805685  0.67405349  0.17291774  1
  N  N60  1  0.79288114  0.90491369  0.27468090  1
  N  N61  1  0.29035499  0.27298500  0.91373640  1
  O  O62  1  0.48550760  0.64124143  0.86956248  1
  O  O63  1  0.97390971  0.86297847  0.64749657  1
  O  O64  1  0.50892227  0.00736349  0.81857269  1
  O  O65  1  1.00150959  0.82436343  0.01139728  1
  O  O66  1  0.30861625  0.90658781  0.92683423  1
  O  O67  1  0.80783885  0.93740340  0.90598100  1
  O  O68  1  0.68467223  0.74671619  0.77060048  1
  O  O69  1  0.17532272  0.75727940  0.74684266  1
