# generated using pymatgen
data_FeNiH20C28(N3O2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.40642305
_cell_length_b   9.52323023
_cell_length_c   9.52707170
_cell_angle_alpha   81.78798619
_cell_angle_beta   75.39042592
_cell_angle_gamma   75.78956926
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiH20C28(N3O2)4
_chemical_formula_sum   'Fe1 Ni1 H20 C28 N12 O8'
_cell_volume   797.58258268
_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
  Fe  Fe0  1  0.74114051  0.94165216  0.72229566  1
  Ni  Ni1  1  0.23896292  0.71029518  0.95027882  1
  H  H2  1  0.39013445  0.01262990  0.61034958  1
  H  H3  1  0.89036996  0.61303052  0.02437521  1
  H  H4  1  0.59662436  0.49255627  0.77736823  1
  H  H5  1  0.10554695  0.77167766  0.48676877  1
  H  H6  1  0.87242585  0.87595420  0.17429959  1
  H  H7  1  0.36722514  0.17643783  0.88265845  1
  H  H8  1  0.07770915  0.30971119  0.24845097  1
  H  H9  1  0.57904784  0.24549549  0.29597402  1
  H  H10  1  0.58909437  0.92422306  0.08224270  1
  H  H11  1  0.08682553  0.08876670  0.92448434  1
  H  H12  1  0.95961486  0.11340568  0.40875337  1
  H  H13  1  0.46585288  0.40898829  0.10078128  1
  H  H14  1  0.78843042  0.63186884  0.53600251  1
  H  H15  1  0.29412742  0.53255048  0.62109944  1
  H  H16  1  0.21144120  0.03002316  0.44967033  1
  H  H17  1  0.71052690  0.45606832  0.03191368  1
  H  H18  1  0.31040827  0.98400566  0.18557677  1
  H  H19  1  0.80738507  0.19262888  0.98208669  1
  H  H20  1  0.98640962  0.56845136  0.30773005  1
  H  H21  1  0.48987512  0.30333933  0.55543949  1
  C  C22  1  0.43002097  0.99372319  0.49564005  1
  C  C23  1  0.92996643  0.49936620  0.00222287  1
  C  C24  1  0.43861385  0.90012241  0.86733639  1
  C  C25  1  0.94806060  0.86625543  0.90442999  1
  C  C26  1  0.54208916  0.74783249  0.83488924  1
  C  C27  1  0.04793485  0.82196416  0.75323533  1
  C  C28  1  0.98923217  0.33691827  0.34584960  1
  C  C29  1  0.49240443  0.34347801  0.32418896  1
  C  C30  1  0.54257982  0.94298741  0.19620476  1
  C  C31  1  0.03983221  0.20198773  0.94506896  1
  C  C32  1  0.82055473  0.26453623  0.56167378  1
  C  C33  1  0.32707877  0.56134806  0.25317252  1
  C  C34  1  0.92889314  0.22623139  0.43492682  1
  C  C35  1  0.43412969  0.43432541  0.21398527  1
  C  C36  1  0.82886246  0.52091445  0.50552930  1
  C  C37  1  0.33463393  0.50220505  0.50988994  1
  C  C38  1  0.77180277  0.40939127  0.59525799  1
  C  C39  1  0.27889253  0.59254331  0.39886750  1
  C  C40  1  0.63901957  0.93155481  0.28887182  1
  C  C41  1  0.13662188  0.29362770  0.93787568  1
  C  C42  1  0.33255605  0.00347112  0.40430759  1
  C  C43  1  0.83145345  0.40978180  0.00696351  1
  C  C44  1  0.38766002  0.97838577  0.25574926  1
  C  C45  1  0.88516998  0.26191039  0.97921172  1
  C  C46  1  0.93886532  0.48298768  0.37960943  1
  C  C47  1  0.44294698  0.37609534  0.47081013  1
  C  C48  1  0.58480572  0.95725828  0.43576726  1
  C  C49  1  0.08471338  0.43921730  0.96738312  1
  N  N50  1  0.83336020  0.91516497  0.39110574  1
  N  N51  1  0.33342636  0.39145559  0.92597702  1
  N  N52  1  0.64655056  0.26899307  0.76676682  1
  N  N53  1  0.15354248  0.76608958  0.26225926  1
  N  N54  1  0.71042563  0.94448636  0.49315429  1
  N  N55  1  0.21205795  0.49370820  0.95839792  1
  N  N56  1  0.66548192  0.40402975  0.72335247  1
  N  N57  1  0.17458046  0.72109065  0.39608340  1
  N  N58  1  0.73917573  0.18320994  0.67153269  1
  N  N59  1  0.24731975  0.67408764  0.17394831  1
  N  N60  1  0.79266703  0.90447433  0.26938563  1
  N  N61  1  0.28990504  0.27176051  0.91284053  1
  O  O62  1  0.47872064  0.64032635  0.87385240  1
  O  O63  1  0.98620755  0.85978458  0.64476122  1
  O  O64  1  0.49885020  0.00948492  0.82503179  1
  O  O65  1  1.00675244  0.81896246  0.01322274  1
  O  O66  1  0.30327267  0.90416599  0.93185604  1
  O  O67  1  0.81702078  0.94332761  0.90960827  1
  O  O68  1  0.67815263  0.74138634  0.77087747  1
  O  O69  1  0.18059820  0.75118821  0.74982894  1
