# generated using pymatgen
data_Fe3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77470501
_cell_length_b   7.77393114
_cell_length_c   48.42745456
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Ni
_chemical_formula_sum   'Fe96 Ni32'
_cell_volume   2867.81986084
_cell_formula_units_Z   32
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  Fe1  1  0.898293  0.898594  0.299491  1
  Fe  Fe2  1  0.398293  0.398594  0.299491  1
  Fe  Fe3  1  0.490898  0.991281  0.270479  1
  Fe  Fe4  1  0.990898  0.491281  0.270479  1
  Fe  Fe5  1  0.856613  0.605575  0.315504  1
  Fe  Fe6  1  0.356613  0.105575  0.315504  1
  Fe  Fe7  1  0.437561  0.690502  0.284296  1
  Fe  Fe8  1  0.937561  0.190502  0.284296  1
  Fe  Fe9  1  0.605247  0.856942  0.315505  1
  Fe  Fe10  1  0.105247  0.356942  0.315505  1
  Fe  Fe11  1  0.190158  0.937901  0.284297  1
  Fe  Fe12  1  0.690158  0.437901  0.284297  1
  Fe  Fe13  1  0.730487  0.730779  0.359492  1
  Fe  Fe14  1  0.230487  0.230779  0.359492  1
  Fe  Fe15  1  0.315298  0.815610  0.329863  1
  Fe  Fe16  1  0.815298  0.315610  0.329863  1
  Fe  Fe17  1  0.689197  0.439734  0.373937  1
  Fe  Fe18  1  0.189197  0.939734  0.373937  1
  Fe  Fe19  1  0.273875  0.522129  0.344806  1
  Fe  Fe20  1  0.773875  0.022129  0.344806  1
  Fe  Fe21  1  0.439452  0.689478  0.373936  1
  Fe  Fe22  1  0.939452  0.189478  0.373936  1
  Fe  Fe23  1  0.021836  0.774168  0.344807  1
  Fe  Fe24  1  0.521836  0.274168  0.344807  1
  Fe  Fe25  1  0.563964  0.564220  0.418091  1
  Fe  Fe26  1  0.063964  0.064220  0.418091  1
  Fe  Fe27  1  0.147715  0.647987  0.388811  1
  Fe  Fe28  1  0.647715  0.147987  0.388811  1
  Fe  Fe29  1  0.522157  0.272355  0.432914  1
  Fe  Fe30  1  0.022157  0.772355  0.432914  1
  Fe  Fe31  1  0.105695  0.356035  0.403510  1
  Fe  Fe32  1  0.605695  0.856035  0.403510  1
  Fe  Fe33  1  0.272107  0.522405  0.432914  1
  Fe  Fe34  1  0.772107  0.022405  0.432914  1
  Fe  Fe35  1  0.855770  0.605961  0.403510  1
  Fe  Fe36  1  0.355770  0.105961  0.403510  1
  Fe  Fe37  1  0.396662  0.396884  0.476992  1
  Fe  Fe38  1  0.896662  0.896884  0.476992  1
  Fe  Fe39  1  0.980276  0.480516  0.447590  1
  Fe  Fe40  1  0.480276  0.980516  0.447590  1
  Fe  Fe41  1  0.354860  0.105093  0.491664  1
  Fe  Fe42  1  0.854860  0.605093  0.491664  1
  Fe  Fe43  1  0.938496  0.188697  0.462224  1
  Fe  Fe44  1  0.438496  0.688697  0.462224  1
  Fe  Fe45  1  0.104879  0.355074  0.491664  1
  Fe  Fe46  1  0.604879  0.855074  0.491664  1
  Fe  Fe47  1  0.688467  0.438726  0.462224  1
  Fe  Fe48  1  0.188467  0.938726  0.462224  1
  Fe  Fe49  1  0.229445  0.229632  0.535754  1
  Fe  Fe50  1  0.729445  0.729632  0.535754  1
  Fe  Fe51  1  0.813079  0.313284  0.506319  1
  Fe  Fe52  1  0.313079  0.813284  0.506319  1
  Fe  Fe53  1  0.187621  0.937784  0.550403  1
  Fe  Fe54  1  0.687621  0.437784  0.550403  1
  Fe  Fe55  1  0.771251  0.021451  0.521083  1
  Fe  Fe56  1  0.271251  0.521451  0.521083  1
  Fe  Fe57  1  0.937603  0.187801  0.550403  1
  Fe  Fe58  1  0.437603  0.687801  0.550403  1
  Fe  Fe59  1  0.521254  0.271448  0.521083  1
  Fe  Fe60  1  0.021254  0.771448  0.521083  1
  Fe  Fe61  1  0.062281  0.062436  0.594468  1
  Fe  Fe62  1  0.562281  0.562436  0.594468  1
  Fe  Fe63  1  0.645767  0.145939  0.565194  1
  Fe  Fe64  1  0.145767  0.645939  0.565194  1
  Fe  Fe65  1  0.020393  0.770576  0.609345  1
  Fe  Fe66  1  0.520393  0.270576  0.609345  1
  Fe  Fe67  1  0.603995  0.854198  0.579834  1
  Fe  Fe68  1  0.103995  0.354198  0.579834  1
  Fe  Fe69  1  0.770418  0.020544  0.609345  1
  Fe  Fe70  1  0.270418  0.520544  0.609345  1
  Fe  Fe71  1  0.354042  0.104153  0.579834  1
  Fe  Fe72  1  0.854042  0.604153  0.579834  1
  Fe  Fe73  1  0.895601  0.895737  0.653619  1
  Fe  Fe74  1  0.395601  0.395737  0.653619  1
  Fe  Fe75  1  0.478386  0.978514  0.623900  1
  Fe  Fe76  1  0.978386  0.478514  0.623900  1
  Fe  Fe77  1  0.852284  0.604210  0.667915  1
  Fe  Fe78  1  0.352284  0.104210  0.667915  1
  Fe  Fe79  1  0.436832  0.686706  0.638488  1
  Fe  Fe80  1  0.936832  0.186706  0.638488  1
  Fe  Fe81  1  0.604094  0.852355  0.667911  1
  Fe  Fe82  1  0.104094  0.352355  0.667911  1
  Fe  Fe83  1  0.186594  0.936965  0.638489  1
  Fe  Fe84  1  0.686594  0.436965  0.638489  1
  Fe  Fe85  1  0.727667  0.727736  0.713487  1
  Fe  Fe86  1  0.227667  0.227736  0.713487  1
  Fe  Fe87  1  0.310325  0.810413  0.682393  1
  Fe  Fe88  1  0.810325  0.310413  0.682393  1
  Fe  Fe89  1  0.684299  0.433032  0.727501  1
  Fe  Fe90  1  0.184299  0.933032  0.727501  1
  Fe  Fe91  1  0.268783  0.519790  0.698220  1
  Fe  Fe92  1  0.768783  0.019790  0.698220  1
  Fe  Fe93  1  0.433146  0.684049  0.727482  1
  Fe  Fe94  1  0.933146  0.184049  0.727482  1
  Fe  Fe95  1  0.019594  0.769057  0.698238  1
  Fe  Fe96  1  0.519594  0.269057  0.698238  1
  Ni  Ni97  1  0.730834  0.731204  0.272507  1
  Ni  Ni98  1  0.230834  0.231204  0.272507  1
  Ni  Ni99  1  0.149008  0.649316  0.301403  1
  Ni  Ni100  1  0.649008  0.149316  0.301403  1
  Ni  Ni101  1  0.564426  0.564735  0.329499  1
  Ni  Ni102  1  0.064426  0.064735  0.329499  1
  Ni  Ni103  1  0.981371  0.481664  0.359477  1
  Ni  Ni104  1  0.481371  0.981664  0.359477  1
  Ni  Ni105  1  0.397453  0.397726  0.388863  1
  Ni  Ni106  1  0.897453  0.897726  0.388863  1
  Ni  Ni107  1  0.813943  0.314198  0.418117  1
  Ni  Ni108  1  0.313943  0.814198  0.418117  1
  Ni  Ni109  1  0.230289  0.230529  0.447574  1
  Ni  Ni110  1  0.730289  0.730529  0.447574  1
  Ni  Ni111  1  0.646685  0.146907  0.476987  1
  Ni  Ni112  1  0.146685  0.646907  0.476987  1
  Ni  Ni113  1  0.063058  0.063263  0.506331  1
  Ni  Ni114  1  0.563058  0.563263  0.506331  1
  Ni  Ni115  1  0.479444  0.979631  0.535748  1
  Ni  Ni116  1  0.979444  0.479631  0.535748  1
  Ni  Ni117  1  0.895815  0.895988  0.565189  1
  Ni  Ni118  1  0.395815  0.395988  0.565189  1
  Ni  Ni119  1  0.312126  0.812280  0.594473  1
  Ni  Ni120  1  0.812126  0.312280  0.594473  1
  Ni  Ni121  1  0.728821  0.728947  0.623896  1
  Ni  Ni122  1  0.228821  0.228947  0.623896  1
  Ni  Ni123  1  0.144431  0.644577  0.653488  1
  Ni  Ni124  1  0.644431  0.144577  0.653488  1
  Ni  Ni125  1  0.561970  0.562046  0.682763  1
  Ni  Ni126  1  0.061970  0.062046  0.682763  1
  Ni  Ni127  1  0.975559  0.475623  0.711301  1
  Ni  Ni128  1  0.475559  0.975623  0.711301  1
