# generated using pymatgen
data_CrNiH20C28(N3O2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39893721
_cell_length_b   9.51939639
_cell_length_c   9.52359725
_cell_angle_alpha   81.77204439
_cell_angle_beta   75.41721335
_cell_angle_gamma   75.80329016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiH20C28(N3O2)4
_chemical_formula_sum   'Cr1 Ni1 H20 C28 N12 O8'
_cell_volume   796.44990587
_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  0.73972484  0.94940801  0.71394880  1
  Cr  Cr1  1  0.23932633  0.71649476  0.94630541  1
  H  H2  1  0.38758552  0.01424712  0.61273689  1
  H  H3  1  0.88709070  0.61373126  0.02429028  1
  H  H4  1  0.59684346  0.48658725  0.77626186  1
  H  H5  1  0.10352369  0.77199899  0.48230980  1
  H  H6  1  0.87178015  0.87680466  0.18080771  1
  H  H7  1  0.36906474  0.18214572  0.88154787  1
  H  H8  1  0.07741936  0.30812030  0.24906998  1
  H  H9  1  0.58014014  0.24460154  0.29643351  1
  H  H10  1  0.59255270  0.92434316  0.08558615  1
  H  H11  1  0.08491685  0.08918207  0.92333847  1
  H  H12  1  0.95931866  0.11136715  0.40604180  1
  H  H13  1  0.46636480  0.40656799  0.10107061  1
  H  H14  1  0.78709744  0.62804979  0.53830118  1
  H  H15  1  0.29451827  0.53043655  0.62135732  1
  H  H16  1  0.21197909  0.03044220  0.45023242  1
  H  H17  1  0.70864291  0.45486694  0.03312700  1
  H  H18  1  0.31151739  0.98446874  0.18806479  1
  H  H19  1  0.80610459  0.19350825  0.98190131  1
  H  H20  1  0.98624381  0.56583978  0.31018803  1
  H  H21  1  0.49083143  0.30314001  0.55487561  1
  C  C22  1  0.42995690  0.99371122  0.49863178  1
  C  C23  1  0.92764729  0.50009950  0.00179022  1
  C  C24  1  0.44079682  0.90447603  0.86387541  1
  C  C25  1  0.94827524  0.86228981  0.89950187  1
  C  C26  1  0.54020921  0.75305691  0.83401279  1
  C  C27  1  0.04654197  0.82342637  0.74907104  1
  C  C28  1  0.98878437  0.33488018  0.34656736  1
  C  C29  1  0.49332447  0.34258902  0.32455386  1
  C  C30  1  0.54470270  0.94271350  0.19955748  1
  C  C31  1  0.03943399  0.20252347  0.94445725  1
  C  C32  1  0.82128655  0.25927482  0.56287170  1
  C  C33  1  0.32928405  0.56095037  0.25217749  1
  C  C34  1  0.92852361  0.22339014  0.43467773  1
  C  C35  1  0.43509106  0.43335915  0.21383172  1
  C  C36  1  0.82797098  0.51694241  0.50780517  1
  C  C37  1  0.33483951  0.50198641  0.50935573  1
  C  C38  1  0.77215314  0.40397778  0.59648848  1
  C  C39  1  0.27947470  0.59286726  0.39758247  1
  C  C40  1  0.63957049  0.93195407  0.29406727  1
  C  C41  1  0.13632016  0.29465639  0.93845910  1
  C  C42  1  0.33337994  0.00318297  0.40605710  1
  C  C43  1  0.82980220  0.40944144  0.00680335  1
  C  C44  1  0.38947605  0.97795681  0.25781325  1
  C  C45  1  0.88470295  0.26206363  0.97848066  1
  C  C46  1  0.93826713  0.48036287  0.38158221  1
  C  C47  1  0.44351583  0.37601882  0.47059232  1
  C  C48  1  0.58523305  0.95757541  0.44073531  1
  C  C49  1  0.08222001  0.44037151  0.96723815  1
  N  N50  1  0.83401330  0.91739022  0.39682850  1
  N  N51  1  0.33177644  0.39625721  0.92683401  1
  N  N52  1  0.64739805  0.26250088  0.76840585  1
  N  N53  1  0.15449897  0.76658981  0.25897637  1
  N  N54  1  0.71087936  0.94486593  0.49929821  1
  N  N55  1  0.20826669  0.49853353  0.95636772  1
  N  N56  1  0.66666243  0.39786058  0.72491816  1
  N  N57  1  0.17544186  0.72221191  0.39279803  1
  N  N58  1  0.74230024  0.17650722  0.67429104  1
  N  N59  1  0.25194744  0.67505188  0.17059933  1
  N  N60  1  0.79299267  0.90565780  0.27513527  1
  N  N61  1  0.29017407  0.27574928  0.91363586  1
  O  O62  1  0.47030493  0.64779673  0.87264534  1
  O  O63  1  0.98200457  0.85841025  0.64369907  1
  O  O64  1  0.50384866  0.01099531  0.82319401  1
  O  O65  1  1.01370546  0.81746601  0.00642111  1
  O  O66  1  0.30227599  0.91106853  0.92584841  1
  O  O67  1  0.81504257  0.93210243  0.90823450  1
  O  O68  1  0.67632656  0.74330901  0.77270857  1
  O  O69  1  0.18341043  0.75858279  0.74408727  1
