# generated using pymatgen
data_FeNiH20C28(N3O2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.40634230
_cell_length_b   9.52319288
_cell_length_c   9.52669673
_cell_angle_alpha   81.78699887
_cell_angle_beta   75.39215863
_cell_angle_gamma   75.79278265
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiH20C28(N3O2)4
_chemical_formula_sum   'Fe1 Ni1 H20 C28 N12 O8'
_cell_volume   797.55615617
_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  0.73922739  0.95112557  0.71290774  1
  Fe  Fe1  1  0.23997230  0.71311046  0.94631204  1
  H  H2  1  0.38955993  0.01372936  0.61104527  1
  H  H3  1  0.88937789  0.61206170  0.02479368  1
  H  H4  1  0.59762132  0.49147488  0.77914071  1
  H  H5  1  0.10369752  0.77298811  0.48608958  1
  H  H6  1  0.87261308  0.87727704  0.17449299  1
  H  H7  1  0.36922168  0.17691894  0.88151205  1
  H  H8  1  0.07672483  0.30891782  0.24889714  1
  H  H9  1  0.57912610  0.24453529  0.29675447  1
  H  H10  1  0.59037596  0.92512633  0.08246248  1
  H  H11  1  0.08457367  0.08725201  0.92456137  1
  H  H12  1  0.96152470  0.11202194  0.40920020  1
  H  H13  1  0.46714997  0.40881610  0.10173731  1
  H  H14  1  0.78834167  0.63102982  0.53688100  1
  H  H15  1  0.29511910  0.53012375  0.62334199  1
  H  H16  1  0.21250994  0.03043816  0.44974569  1
  H  H17  1  0.70992549  0.45514518  0.03234050  1
  H  H18  1  0.31115210  0.98459254  0.18673392  1
  H  H19  1  0.80601613  0.19268365  0.98237125  1
  H  H20  1  0.98552433  0.56703553  0.30827184  1
  H  H21  1  0.49021423  0.30199169  0.55577015  1
  C  C22  1  0.43064273  0.99384047  0.49669674  1
  C  C23  1  0.92914247  0.49846857  0.00239549  1
  C  C24  1  0.44523656  0.90067758  0.86545313  1
  C  C25  1  0.93971026  0.86934916  0.90274136  1
  C  C26  1  0.55023190  0.74951412  0.83241921  1
  C  C27  1  0.04075397  0.82426949  0.75253881  1
  C  C28  1  0.98873700  0.33589111  0.34668746  1
  C  C29  1  0.49294423  0.34272778  0.32500375  1
  C  C30  1  0.54386231  0.94285111  0.19685618  1
  C  C31  1  0.03903334  0.20084346  0.94476182  1
  C  C32  1  0.82022720  0.26267427  0.56233076  1
  C  C33  1  0.32759669  0.56024137  0.25515436  1
  C  C34  1  0.92920924  0.22481923  0.43561461  1
  C  C35  1  0.43498019  0.43373889  0.21500157  1
  C  C36  1  0.82816813  0.51983715  0.50645469  1
  C  C37  1  0.33486414  0.50121166  0.51148389  1
  C  C38  1  0.77125642  0.40766672  0.59562692  1
  C  C39  1  0.27852315  0.59202115  0.40080167  1
  C  C40  1  0.63958432  0.93194465  0.29035909  1
  C  C41  1  0.13666767  0.29179657  0.93780609  1
  C  C42  1  0.33369237  0.00337893  0.40498697  1
  C  C43  1  0.83076806  0.40918295  0.00685610  1
  C  C44  1  0.38893035  0.97823186  0.25641355  1
  C  C45  1  0.88442542  0.26142582  0.97898886  1
  C  C46  1  0.93817148  0.48186035  0.38058778  1
  C  C47  1  0.44331072  0.37529922  0.47149832  1
  C  C48  1  0.58561182  0.95735416  0.43731724  1
  C  C49  1  0.08374509  0.43732880  0.96803419  1
  N  N50  1  0.83409860  0.91347787  0.39285430  1
  N  N51  1  0.33285404  0.39145653  0.92472789  1
  N  N52  1  0.64618363  0.26726167  0.76712169  1
  N  N53  1  0.15444090  0.76564786  0.26269495  1
  N  N54  1  0.71144742  0.94366610  0.49509521  1
  N  N55  1  0.21035683  0.49236081  0.95922392  1
  N  N56  1  0.66457140  0.40232289  0.72329770  1
  N  N57  1  0.17373194  0.72071165  0.39702170  1
  N  N58  1  0.73912580  0.18107872  0.67227066  1
  N  N59  1  0.24815587  0.67225511  0.17542758  1
  N  N60  1  0.79302731  0.90380551  0.27102093  1
  N  N61  1  0.29038417  0.27128965  0.91216187  1
  O  O62  1  0.48933804  0.63996683  0.87023363  1
  O  O63  1  0.97865862  0.86243722  0.64492644  1
  O  O64  1  0.50528102  0.00960260  0.82155922  1
  O  O65  1  0.99792808  0.82692553  0.01278314  1
  O  O66  1  0.30980743  0.90584011  0.93121921  1
  O  O67  1  0.80827620  0.94323217  0.90413431  1
  O  O68  1  0.68539602  0.74757829  0.76897692  1
  O  O69  1  0.17398193  0.75359828  0.74837644  1
