# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.25022814
_cell_length_b   13.12205377
_cell_length_c   47.16967986
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5836.10289161
_cell_formula_units_Z   216
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  0.444455  0.105606  0.293737  1
  Fe  Fe2  1  0.944455  0.105606  0.293737  1
  Fe  Fe3  1  0.838567  0.497210  0.291978  1
  Fe  Fe4  1  0.997379  0.724764  0.307399  1
  Fe  Fe5  1  0.338567  0.497210  0.291978  1
  Fe  Fe6  1  0.497379  0.724764  0.307399  1
  Fe  Fe7  1  0.887834  0.301826  0.291139  1
  Fe  Fe8  1  0.387834  0.301826  0.291139  1
  Fe  Fe9  1  0.042140  0.582377  0.332275  1
  Fe  Fe10  1  0.516528  0.915269  0.300652  1
  Fe  Fe11  1  0.542140  0.582377  0.332275  1
  Fe  Fe12  1  0.016528  0.915269  0.300652  1
  Fe  Fe13  1  0.638538  0.296488  0.290451  1
  Fe  Fe14  1  0.138538  0.296488  0.290451  1
  Fe  Fe15  1  0.793786  0.587253  0.334076  1
  Fe  Fe16  1  0.265913  0.915654  0.300427  1
  Fe  Fe17  1  0.293786  0.587253  0.334076  1
  Fe  Fe18  1  0.765913  0.915654  0.300427  1
  Fe  Fe19  1  0.695906  0.106032  0.293650  1
  Fe  Fe20  1  0.195906  0.106032  0.293650  1
  Fe  Fe21  1  0.845937  0.394593  0.333439  1
  Fe  Fe22  1  0.249540  0.728064  0.307956  1
  Fe  Fe23  1  0.345937  0.394593  0.333439  1
  Fe  Fe24  1  0.749540  0.728064  0.307956  1
  Fe  Fe25  1  0.208807  0.020074  0.339216  1
  Fe  Fe26  1  0.708807  0.020074  0.339216  1
  Fe  Fe27  1  0.600927  0.401288  0.330461  1
  Fe  Fe28  1  0.721730  0.686193  0.370871  1
  Fe  Fe29  1  0.100927  0.401288  0.330461  1
  Fe  Fe30  1  0.221730  0.686193  0.370871  1
  Fe  Fe31  1  0.667005  0.207723  0.333884  1
  Fe  Fe32  1  0.167005  0.207723  0.333884  1
  Fe  Fe33  1  0.823620  0.490511  0.375160  1
  Fe  Fe34  1  0.168483  0.827190  0.345462  1
  Fe  Fe35  1  0.323620  0.490511  0.375160  1
  Fe  Fe36  1  0.668483  0.827190  0.345462  1
  Fe  Fe37  1  0.419552  0.209644  0.333938  1
  Fe  Fe38  1  0.919552  0.209644  0.333938  1
  Fe  Fe39  1  0.573717  0.489678  0.374810  1
  Fe  Fe40  1  0.919689  0.827392  0.345785  1
  Fe  Fe41  1  0.073717  0.489678  0.374810  1
  Fe  Fe42  1  0.419689  0.827392  0.345785  1
  Fe  Fe43  1  0.458430  0.019782  0.339244  1
  Fe  Fe44  1  0.958430  0.019782  0.339244  1
  Fe  Fe45  1  0.612706  0.304598  0.375027  1
  Fe  Fe46  1  0.974421  0.685447  0.370641  1
  Fe  Fe47  1  0.112706  0.304598  0.375027  1
  Fe  Fe48  1  0.474421  0.685447  0.370641  1
  Fe  Fe49  1  0.839898  0.925503  0.383918  1
  Fe  Fe50  1  0.339898  0.925503  0.383918  1
  Fe  Fe51  1  0.363815  0.302510  0.375749  1
  Fe  Fe52  1  0.494790  0.589581  0.413709  1
  Fe  Fe53  1  0.863815  0.302510  0.375749  1
  Fe  Fe54  1  0.994790  0.589581  0.413709  1
  Fe  Fe55  1  0.358349  0.112667  0.379887  1
  Fe  Fe56  1  0.858349  0.112667  0.379887  1
  Fe  Fe57  1  0.482928  0.398798  0.418349  1
  Fe  Fe58  1  0.894501  0.784291  0.408918  1
  Fe  Fe59  1  0.982928  0.398798  0.418349  1
  Fe  Fe60  1  0.394501  0.784291  0.408918  1
  Fe  Fe61  1  0.108285  0.113617  0.379905  1
  Fe  Fe62  1  0.608285  0.113617  0.379905  1
  Fe  Fe63  1  0.232583  0.398203  0.418270  1
  Fe  Fe64  1  0.644184  0.784777  0.409070  1
  Fe  Fe65  1  0.732583  0.398203  0.418270  1
  Fe  Fe66  1  0.144184  0.784777  0.409070  1
  Fe  Fe67  1  0.090386  0.926044  0.383964  1
  Fe  Fe68  1  0.590386  0.926044  0.383964  1
  Fe  Fe69  1  0.239376  0.214442  0.419197  1
  Fe  Fe70  1  0.744666  0.589538  0.413692  1
  Fe  Fe71  1  0.739376  0.214442  0.419197  1
  Fe  Fe72  1  0.244666  0.589538  0.413692  1
  Fe  Fe73  1  0.561942  0.881142  0.447661  1
  Fe  Fe74  1  0.061942  0.881142  0.447661  1
  Fe  Fe75  1  0.990134  0.214767  0.419052  1
  Fe  Fe76  1  0.136984  0.497529  0.457581  1
  Fe  Fe77  1  0.490134  0.214767  0.419052  1
  Fe  Fe78  1  0.636984  0.497529  0.457581  1
  Fe  Fe79  1  1.000730  0.026136  0.424197  1
  Fe  Fe80  1  0.500730  0.026136  0.424197  1
  Fe  Fe81  1  0.111275  0.306362  0.461671  1
  Fe  Fe82  1  0.660999  0.688283  0.452288  1
  Fe  Fe83  1  0.611275  0.306362  0.461671  1
  Fe  Fe84  1  0.160999  0.688283  0.452288  1
  Fe  Fe85  1  0.750849  0.026341  0.424252  1
  Fe  Fe86  1  0.250849  0.026341  0.424252  1
  Fe  Fe87  1  0.861364  0.306335  0.461657  1
  Fe  Fe88  1  0.410924  0.688256  0.452278  1
  Fe  Fe89  1  0.361364  0.306335  0.461657  1
  Fe  Fe90  1  0.910924  0.688256  0.452278  1
  Fe  Fe91  1  0.812114  0.881079  0.447637  1
  Fe  Fe92  1  0.312114  0.881079  0.447637  1
  Fe  Fe93  1  0.924450  0.117878  0.464612  1
  Fe  Fe94  1  0.386771  0.497443  0.457555  1
  Fe  Fe95  1  0.424450  0.117878  0.464612  1
  Fe  Fe96  1  0.886771  0.497443  0.457555  1
  Fe  Fe97  1  0.327414  0.784056  0.491059  1
  Fe  Fe98  1  0.827414  0.784056  0.491059  1
  Fe  Fe99  1  0.674406  0.117809  0.464686  1
  Fe  Fe100  1  0.775614  0.402961  0.501063  1
  Fe  Fe101  1  0.174406  0.117809  0.464686  1
  Fe  Fe102  1  0.275614  0.402961  0.501063  1
  Fe  Fe103  1  0.734266  0.974206  0.487029  1
  Fe  Fe104  1  0.234266  0.974206  0.487029  1
  Fe  Fe105  1  0.868863  0.212778  0.505074  1
  Fe  Fe106  1  0.301556  0.593539  0.496072  1
  Fe  Fe107  1  0.368863  0.212778  0.505074  1
  Fe  Fe108  1  0.801556  0.593539  0.496072  1
  Fe  Fe109  1  0.484144  0.974250  0.487046  1
  Fe  Fe110  1  0.984144  0.974250  0.487046  1
  Fe  Fe111  1  0.618741  0.212822  0.505091  1
  Fe  Fe112  1  0.051451  0.593490  0.496047  1
  Fe  Fe113  1  0.118741  0.212822  0.505091  1
  Fe  Fe114  1  0.551451  0.593490  0.496047  1
  Fe  Fe115  1  0.577393  0.784067  0.491056  1
  Fe  Fe116  1  0.077393  0.784067  0.491056  1
  Fe  Fe117  1  0.678601  0.069220  0.527434  1
  Fe  Fe118  1  0.025593  0.402973  0.501061  1
  Fe  Fe119  1  0.178601  0.069220  0.527434  1
  Fe  Fe120  1  0.525593  0.402973  0.501061  1
  Fe  Fe121  1  0.966236  0.689585  0.534564  1
  Fe  Fe122  1  0.466236  0.689585  0.534564  1
  Fe  Fe123  1  0.428557  0.069150  0.527507  1
  Fe  Fe124  1  0.540893  0.305949  0.544483  1
  Fe  Fe125  1  0.928557  0.069150  0.527507  1
  Fe  Fe126  1  0.040893  0.305949  0.544483  1
  Fe  Fe127  1  0.491643  0.880694  0.530462  1
  Fe  Fe128  1  0.991643  0.880694  0.530462  1
  Fe  Fe129  1  0.602158  0.160687  0.567868  1
  Fe  Fe130  1  0.942083  0.498772  0.539842  1
  Fe  Fe131  1  0.102158  0.160687  0.567868  1
  Fe  Fe132  1  0.442083  0.498772  0.539842  1
  Fe  Fe133  1  0.241732  0.880667  0.530449  1
  Fe  Fe134  1  0.741732  0.880667  0.530449  1
  Fe  Fe135  1  0.352277  0.160893  0.567923  1
  Fe  Fe136  1  0.692008  0.498745  0.539832  1
  Fe  Fe137  1  0.852277  0.160893  0.567923  1
  Fe  Fe138  1  0.192008  0.498745  0.539832  1
  Fe  Fe139  1  0.216023  0.689500  0.534539  1
  Fe  Fe140  1  0.716023  0.689500  0.534539  1
  Fe  Fe141  1  0.362873  0.972261  0.573068  1
  Fe  Fe142  1  0.791065  0.305886  0.544458  1
  Fe  Fe143  1  0.862873  0.972261  0.573068  1
  Fe  Fe144  1  0.291065  0.305886  0.544458  1
  Fe  Fe145  1  0.608341  0.597490  0.578427  1
  Fe  Fe146  1  0.108341  0.597490  0.578427  1
  Fe  Fe147  1  0.113631  0.972587  0.572922  1
  Fe  Fe148  1  0.262621  0.260985  0.608156  1
  Fe  Fe149  1  0.613631  0.972587  0.572922  1
  Fe  Fe150  1  0.762621  0.260985  0.608156  1
  Fe  Fe151  1  0.120424  0.788825  0.573850  1
  Fe  Fe152  1  0.620424  0.788825  0.573850  1
  Fe  Fe153  1  0.244722  0.073412  0.612214  1
  Fe  Fe154  1  0.708823  0.402251  0.583049  1
  Fe  Fe155  1  0.744722  0.073412  0.612214  1
  Fe  Fe156  1  0.208823  0.402251  0.583049  1
  Fe  Fe157  1  0.870079  0.788231  0.573771  1
  Fe  Fe158  1  0.370079  0.788231  0.573771  1
  Fe  Fe159  1  0.994658  0.074361  0.612233  1
  Fe  Fe160  1  0.458506  0.402737  0.583201  1
  Fe  Fe161  1  0.494658  0.074361  0.612233  1
  Fe  Fe162  1  0.958506  0.402737  0.583201  1
  Fe  Fe163  1  0.858217  0.597447  0.578410  1
  Fe  Fe164  1  0.358217  0.597447  0.578410  1
  Fe  Fe165  1  0.989192  0.884518  0.616371  1
  Fe  Fe166  1  0.513109  0.261526  0.608202  1
  Fe  Fe167  1  0.489192  0.884518  0.616371  1
  Fe  Fe168  1  0.013109  0.261526  0.608202  1
  Fe  Fe169  1  0.378586  0.501581  0.621479  1
  Fe  Fe170  1  0.878586  0.501581  0.621479  1
  Fe  Fe171  1  0.740301  0.882430  0.617092  1
  Fe  Fe172  1  0.894577  0.167247  0.652876  1
  Fe  Fe173  1  0.240301  0.882430  0.617092  1
  Fe  Fe174  1  0.394577  0.167247  0.652876  1
  Fe  Fe175  1  0.779290  0.697350  0.617310  1
  Fe  Fe176  1  0.279290  0.697350  0.617310  1
  Fe  Fe177  1  0.933455  0.977385  0.658182  1
  Fe  Fe178  1  0.433318  0.359636  0.646335  1
  Fe  Fe179  1  0.433455  0.977385  0.658182  1
  Fe  Fe180  1  0.933318  0.359636  0.646335  1
  Fe  Fe181  1  0.529387  0.696517  0.616960  1
  Fe  Fe182  1  0.029387  0.696517  0.616960  1
  Fe  Fe183  1  0.686002  0.979305  0.658236  1
  Fe  Fe184  1  0.184524  0.359838  0.646658  1
  Fe  Fe185  1  0.186002  0.979305  0.658236  1
  Fe  Fe186  1  0.684524  0.359838  0.646658  1
  Fe  Fe187  1  0.631277  0.500836  0.621249  1
  Fe  Fe188  1  0.131277  0.500836  0.621249  1
  Fe  Fe189  1  0.752080  0.785740  0.661659  1
  Fe  Fe190  1  0.144200  0.166955  0.652903  1
  Fe  Fe191  1  0.252080  0.785740  0.661659  1
  Fe  Fe192  1  0.644200  0.166955  0.652903  1
  Fe  Fe193  1  0.103467  0.458964  0.684164  1
  Fe  Fe194  1  0.603467  0.458964  0.684164  1
  Fe  Fe195  1  0.507070  0.792436  0.658680  1
  Fe  Fe196  1  0.657101  0.080996  0.698469  1
  Fe  Fe197  1  0.007070  0.792436  0.658680  1
  Fe  Fe198  1  0.157101  0.080996  0.698469  1
  Fe  Fe199  1  0.559221  0.599776  0.658043  1
  Fe  Fe200  1  0.059221  0.599776  0.658043  1
  Fe  Fe201  1  0.714469  0.890541  0.701669  1
  Fe  Fe202  1  0.087094  0.271374  0.691692  1
  Fe  Fe203  1  0.214469  0.890541  0.701669  1
  Fe  Fe204  1  0.587094  0.271374  0.691692  1
  Fe  Fe205  1  0.310867  0.604651  0.659844  1
  Fe  Fe206  1  0.810867  0.604651  0.659844  1
  Fe  Fe207  1  0.465173  0.885203  0.700980  1
  Fe  Fe208  1  0.836479  0.271759  0.691467  1
  Fe  Fe209  1  0.965173  0.885203  0.700980  1
  Fe  Fe210  1  0.336479  0.271759  0.691467  1
  Fe  Fe211  1  0.355628  0.462264  0.684720  1
  Fe  Fe212  1  0.855628  0.462264  0.684720  1
  Fe  Fe213  1  0.514440  0.689818  0.700141  1
  Fe  Fe214  1  0.908552  0.081423  0.698383  1
  Fe  Fe215  1  0.014440  0.689818  0.700141  1
  Fe  Fe216  1  0.408552  0.081423  0.698383  1
