# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.55557524
_cell_length_b   17.00069639
_cell_length_c   16.65842232
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   67.58908947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe335
_cell_volume   4072.68760753
_cell_formula_units_Z   335
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  0.063574  0.047761  0.312427  1
  Fe  Fe2  1  0.063574  0.047761  0.562583  1
  Fe  Fe3  1  0.063574  0.047761  0.812739  1
  Fe  Fe4  1  0.923574  0.187980  0.062583  1
  Fe  Fe5  1  0.920747  0.190320  0.312382  1
  Fe  Fe6  1  0.920745  0.190602  0.562583  1
  Fe  Fe7  1  0.920747  0.190320  0.812784  1
  Fe  Fe8  1  0.778278  0.333025  0.062583  1
  Fe  Fe9  1  0.777966  0.333336  0.312499  1
  Fe  Fe10  1  0.777899  0.333456  0.562583  1
  Fe  Fe11  1  0.777966  0.333336  0.812667  1
  Fe  Fe12  1  0.635071  0.476276  0.062583  1
  Fe  Fe13  1  0.635043  0.476300  0.312545  1
  Fe  Fe14  1  0.635024  0.476327  0.562583  1
  Fe  Fe15  1  0.635043  0.476300  0.812622  1
  Fe  Fe16  1  0.492082  0.619269  0.062583  1
  Fe  Fe17  1  0.492105  0.619241  0.312544  1
  Fe  Fe18  1  0.492135  0.619219  0.562583  1
  Fe  Fe19  1  0.492105  0.619241  0.812622  1
  Fe  Fe20  1  0.348830  0.762482  0.062583  1
  Fe  Fe21  1  0.349144  0.762166  0.312499  1
  Fe  Fe22  1  0.349270  0.762091  0.562583  1
  Fe  Fe23  1  0.349144  0.762166  0.812668  1
  Fe  Fe24  1  0.203820  0.907744  0.062583  1
  Fe  Fe25  1  0.206098  0.904976  0.312383  1
  Fe  Fe26  1  0.206418  0.904934  0.562583  1
  Fe  Fe27  1  0.206098  0.904976  0.812783  1
  Fe  Fe28  1  0.227148  0.047578  0.062583  1
  Fe  Fe29  1  0.229939  0.047992  0.312382  1
  Fe  Fe30  1  0.230226  0.047753  0.562583  1
  Fe  Fe31  1  0.229939  0.047992  0.812785  1
  Fe  Fe32  1  0.086726  0.187977  0.062583  1
  Fe  Fe33  1  0.087605  0.190318  0.312382  1
  Fe  Fe34  1  0.087372  0.190600  0.562583  1
  Fe  Fe35  1  0.087605  0.190318  0.812784  1
  Fe  Fe36  1  0.944599  0.333307  0.062583  1
  Fe  Fe37  1  0.944694  0.333077  0.312378  1
  Fe  Fe38  1  0.944560  0.333399  0.562583  1
  Fe  Fe39  1  0.944694  0.333077  0.812788  1
  Fe  Fe40  1  0.801709  0.476193  0.062583  1
  Fe  Fe41  1  0.801766  0.476190  0.312515  1
  Fe  Fe42  1  0.801705  0.476286  0.562583  1
  Fe  Fe43  1  0.801766  0.476190  0.812652  1
  Fe  Fe44  1  0.658804  0.619201  0.062583  1
  Fe  Fe45  1  0.658811  0.619206  0.312553  1
  Fe  Fe46  1  0.658812  0.619203  0.562583  1
  Fe  Fe47  1  0.658811  0.619206  0.812614  1
  Fe  Fe48  1  0.515804  0.762122  0.062583  1
  Fe  Fe49  1  0.515807  0.762171  0.312512  1
  Fe  Fe50  1  0.515905  0.762102  0.562583  1
  Fe  Fe51  1  0.515807  0.762171  0.812654  1
  Fe  Fe52  1  0.372929  0.905000  0.062583  1
  Fe  Fe53  1  0.372679  0.905114  0.312377  1
  Fe  Fe54  1  0.373025  0.904953  0.562583  1
  Fe  Fe55  1  0.372679  0.905114  0.812789  1
  Fe  Fe56  1  0.396407  0.047800  0.062583  1
  Fe  Fe57  1  0.396767  0.047800  0.312495  1
  Fe  Fe58  1  0.396892  0.047754  0.562583  1
  Fe  Fe59  1  0.396767  0.047800  0.812672  1
  Fe  Fe60  1  0.253912  0.190507  0.062583  1
  Fe  Fe61  1  0.253951  0.190535  0.312438  1
  Fe  Fe62  1  0.254036  0.190600  0.562583  1
  Fe  Fe63  1  0.253951  0.190535  0.812728  1
  Fe  Fe64  1  0.111156  0.333018  0.062583  1
  Fe  Fe65  1  0.111210  0.333329  0.312499  1
  Fe  Fe66  1  0.111177  0.333450  0.562583  1
  Fe  Fe67  1  0.111210  0.333329  0.812668  1
  Fe  Fe68  1  0.968427  0.476189  0.062583  1
  Fe  Fe69  1  0.968371  0.476185  0.312512  1
  Fe  Fe70  1  0.968350  0.476278  0.562583  1
  Fe  Fe71  1  0.968371  0.476185  0.812655  1
  Fe  Fe72  1  0.825515  0.619162  0.062583  1
  Fe  Fe73  1  0.825506  0.619175  0.312545  1
  Fe  Fe74  1  0.825494  0.619188  0.562583  1
  Fe  Fe75  1  0.825506  0.619175  0.812622  1
  Fe  Fe76  1  0.682599  0.762124  0.062583  1
  Fe  Fe77  1  0.682602  0.762116  0.312536  1
  Fe  Fe78  1  0.682612  0.762088  0.562583  1
  Fe  Fe79  1  0.682602  0.762116  0.812630  1
  Fe  Fe80  1  0.539639  0.905033  0.062583  1
  Fe  Fe81  1  0.539631  0.904980  0.312507  1
  Fe  Fe82  1  0.539723  0.904945  0.562583  1
  Fe  Fe83  1  0.539631  0.904980  0.812659  1
  Fe  Fe84  1  0.563574  0.047774  0.062583  1
  Fe  Fe85  1  0.563570  0.047782  0.312525  1
  Fe  Fe86  1  0.563576  0.047765  0.562583  1
  Fe  Fe87  1  0.563570  0.047782  0.812641  1
  Fe  Fe88  1  0.420694  0.190565  0.062583  1
  Fe  Fe89  1  0.420693  0.190599  0.312533  1
  Fe  Fe90  1  0.420706  0.190607  0.562583  1
  Fe  Fe91  1  0.420693  0.190599  0.812633  1
  Fe  Fe92  1  0.277806  0.333438  0.062583  1
  Fe  Fe93  1  0.277840  0.333436  0.312537  1
  Fe  Fe94  1  0.277851  0.333450  0.562583  1
  Fe  Fe95  1  0.277840  0.333436  0.812629  1
  Fe  Fe96  1  0.134986  0.476268  0.062583  1
  Fe  Fe97  1  0.134997  0.476288  0.312542  1
  Fe  Fe98  1  0.134993  0.476320  0.562583  1
  Fe  Fe99  1  0.134997  0.476288  0.812624  1
  Fe  Fe100  1  0.992165  0.619223  0.062583  1
  Fe  Fe101  1  0.992159  0.619197  0.312540  1
  Fe  Fe102  1  0.992146  0.619187  0.562583  1
  Fe  Fe103  1  0.992159  0.619197  0.812626  1
  Fe  Fe104  1  0.849394  0.762102  0.062583  1
  Fe  Fe105  1  0.849349  0.762153  0.312510  1
  Fe  Fe106  1  0.849307  0.762089  0.562583  1
  Fe  Fe107  1  0.849349  0.762153  0.812656  1
  Fe  Fe108  1  0.706462  0.905030  0.062583  1
  Fe  Fe109  1  0.706514  0.904977  0.312507  1
  Fe  Fe110  1  0.706449  0.904942  0.562583  1
  Fe  Fe111  1  0.706514  0.904977  0.812659  1
  Fe  Fe112  1  0.730718  0.047799  0.062583  1
  Fe  Fe113  1  0.730355  0.047800  0.312495  1
  Fe  Fe114  1  0.730268  0.047755  0.562583  1
  Fe  Fe115  1  0.730355  0.047800  0.812672  1
  Fe  Fe116  1  0.587457  0.190567  0.062583  1
  Fe  Fe117  1  0.587430  0.190600  0.312533  1
  Fe  Fe118  1  0.587410  0.190609  0.562583  1
  Fe  Fe119  1  0.587430  0.190600  0.812633  1
  Fe  Fe120  1  0.444538  0.333450  0.062583  1
  Fe  Fe121  1  0.444535  0.333460  0.312556  1
  Fe  Fe122  1  0.444533  0.333464  0.562583  1
  Fe  Fe123  1  0.444535  0.333460  0.812611  1
  Fe  Fe124  1  0.301651  0.476344  0.062583  1
  Fe  Fe125  1  0.301657  0.476336  0.312557  1
  Fe  Fe126  1  0.301660  0.476335  0.562583  1
  Fe  Fe127  1  0.301657  0.476336  0.812609  1
  Fe  Fe128  1  0.158764  0.619258  0.062583  1
  Fe  Fe129  1  0.158795  0.619229  0.312535  1
  Fe  Fe130  1  0.158802  0.619215  0.562583  1
  Fe  Fe131  1  0.158795  0.619229  0.812631  1
  Fe  Fe132  1  0.016055  0.762465  0.062583  1
  Fe  Fe133  1  0.016004  0.762150  0.312498  1
  Fe  Fe134  1  0.015940  0.762077  0.562583  1
  Fe  Fe135  1  0.016004  0.762150  0.812668  1
  Fe  Fe136  1  0.873194  0.904993  0.062583  1
  Fe  Fe137  1  0.873348  0.905107  0.312377  1
  Fe  Fe138  1  0.873137  0.904947  0.562583  1
  Fe  Fe139  1  0.873348  0.905107  0.812789  1
  Fe  Fe140  1  0.900161  0.047576  0.062583  1
  Fe  Fe141  1  0.897020  0.047992  0.312382  1
  Fe  Fe142  1  0.896932  0.047753  0.562583  1
  Fe  Fe143  1  0.897020  0.047992  0.812785  1
  Fe  Fe144  1  0.754285  0.190510  0.062583  1
  Fe  Fe145  1  0.754222  0.190539  0.312438  1
  Fe  Fe146  1  0.754083  0.190603  0.562583  1
  Fe  Fe147  1  0.754222  0.190539  0.812728  1
  Fe  Fe148  1  0.611281  0.333442  0.062583  1
  Fe  Fe149  1  0.611248  0.333442  0.312538  1
  Fe  Fe150  1  0.611226  0.333455  0.562583  1
  Fe  Fe151  1  0.611248  0.333442  0.812628  1
  Fe  Fe152  1  0.468344  0.476341  0.062583  1
  Fe  Fe153  1  0.468341  0.476340  0.312559  1
  Fe  Fe154  1  0.468341  0.476340  0.562583  1
  Fe  Fe155  1  0.468341  0.476340  0.812608  1
  Fe  Fe156  1  0.325449  0.619276  0.062583  1
  Fe  Fe157  1  0.325444  0.619245  0.312538  1
  Fe  Fe158  1  0.325456  0.619224  0.562583  1
  Fe  Fe159  1  0.325444  0.619245  0.812628  1
  Fe  Fe160  1  0.182525  0.762271  0.062583  1
  Fe  Fe161  1  0.182551  0.762209  0.312439  1
  Fe  Fe162  1  0.182605  0.762081  0.562583  1
  Fe  Fe163  1  0.182551  0.762209  0.812728  1
  Fe  Fe164  1  0.040010  0.907736  0.062583  1
  Fe  Fe165  1  0.040038  0.904972  0.312383  1
  Fe  Fe166  1  0.039753  0.904931  0.562583  1
  Fe  Fe167  1  0.040038  0.904972  0.812783  1
  Fe  Fe168  1  0.962782  0.094279  0.185184  1
  Fe  Fe169  1  0.960431  0.095364  0.437544  1
  Fe  Fe170  1  0.960431  0.095364  0.687622  1
  Fe  Fe171  1  0.962782  0.094279  0.939983  1
  Fe  Fe172  1  0.817854  0.237962  0.187416  1
  Fe  Fe173  1  0.817600  0.238201  0.437542  1
  Fe  Fe174  1  0.817600  0.238201  0.687624  1
  Fe  Fe175  1  0.817854  0.237962  0.937751  1
  Fe  Fe176  1  0.674834  0.381011  0.187518  1
  Fe  Fe177  1  0.674742  0.381069  0.437550  1
  Fe  Fe178  1  0.674742  0.381069  0.687616  1
  Fe  Fe179  1  0.674834  0.381011  0.937648  1
  Fe  Fe180  1  0.531845  0.523973  0.187560  1
  Fe  Fe181  1  0.531844  0.523971  0.437561  1
  Fe  Fe182  1  0.531844  0.523971  0.687605  1
  Fe  Fe183  1  0.531845  0.523973  0.937606  1
  Fe  Fe184  1  0.388889  0.666956  0.187518  1
  Fe  Fe185  1  0.388943  0.666868  0.437550  1
  Fe  Fe186  1  0.388943  0.666868  0.687616  1
  Fe  Fe187  1  0.388889  0.666956  0.937648  1
  Fe  Fe188  1  0.245841  0.809976  0.187415  1
  Fe  Fe189  1  0.246078  0.809723  0.437543  1
  Fe  Fe190  1  0.246078  0.809723  0.687624  1
  Fe  Fe191  1  0.245841  0.809976  0.937751  1
  Fe  Fe192  1  0.102340  0.954718  0.185189  1
  Fe  Fe193  1  0.103244  0.952553  0.437544  1
  Fe  Fe194  1  0.103244  0.952553  0.687622  1
  Fe  Fe195  1  0.102340  0.954718  0.939977  1
  Fe  Fe196  1  0.125607  0.094275  0.185183  1
  Fe  Fe197  1  0.127051  0.095362  0.437544  1
  Fe  Fe198  1  0.127051  0.095362  0.687622  1
  Fe  Fe199  1  0.125607  0.094275  0.939983  1
  Fe  Fe200  1  0.984586  0.237339  0.187213  1
  Fe  Fe201  1  0.984253  0.238137  0.437464  1
  Fe  Fe202  1  0.984253  0.238137  0.687702  1
  Fe  Fe203  1  0.984586  0.237339  0.937954  1
  Fe  Fe204  1  0.841549  0.380796  0.187504  1
  Fe  Fe205  1  0.841439  0.381018  0.437508  1
  Fe  Fe206  1  0.841439  0.381018  0.687659  1
  Fe  Fe207  1  0.841549  0.380796  0.937663  1
  Fe  Fe208  1  0.698554  0.523919  0.187568  1
  Fe  Fe209  1  0.698537  0.523941  0.437550  1
  Fe  Fe210  1  0.698537  0.523941  0.687616  1
  Fe  Fe211  1  0.698554  0.523919  0.937598  1
  Fe  Fe212  1  0.555593  0.666882  0.187568  1
  Fe  Fe213  1  0.555617  0.666862  0.437550  1
  Fe  Fe214  1  0.555617  0.666862  0.687617  1
  Fe  Fe215  1  0.555593  0.666882  0.937599  1
  Fe  Fe216  1  0.412466  0.809886  0.187503  1
  Fe  Fe217  1  0.412702  0.809759  0.437507  1
  Fe  Fe218  1  0.412702  0.809759  0.687659  1
  Fe  Fe219  1  0.412466  0.809886  0.937663  1
  Fe  Fe220  1  0.268959  0.952972  0.187212  1
  Fe  Fe221  1  0.269822  0.952573  0.437464  1
  Fe  Fe222  1  0.269822  0.952573  0.687702  1
  Fe  Fe223  1  0.268959  0.952972  0.937954  1
  Fe  Fe224  1  0.293424  0.095344  0.187416  1
  Fe  Fe225  1  0.293700  0.095357  0.437541  1
  Fe  Fe226  1  0.293700  0.095357  0.687625  1
  Fe  Fe227  1  0.293424  0.095344  0.937751  1
  Fe  Fe228  1  0.150800  0.237957  0.187415  1
  Fe  Fe229  1  0.150855  0.238196  0.437543  1
  Fe  Fe230  1  0.150855  0.238196  0.687624  1
  Fe  Fe231  1  0.150800  0.237957  0.937751  1
  Fe  Fe232  1  0.008079  0.380795  0.187503  1
  Fe  Fe233  1  0.008003  0.381015  0.437507  1
  Fe  Fe234  1  0.008003  0.381015  0.687659  1
  Fe  Fe235  1  0.008079  0.380795  0.937663  1
  Fe  Fe236  1  0.865203  0.523873  0.187549  1
  Fe  Fe237  1  0.865178  0.523932  0.437545  1
  Fe  Fe238  1  0.865178  0.523932  0.687621  1
  Fe  Fe239  1  0.865203  0.523873  0.937617  1
  Fe  Fe240  1  0.722308  0.666842  0.187561  1
  Fe  Fe241  1  0.722307  0.666836  0.437558  1
  Fe  Fe242  1  0.722307  0.666836  0.687609  1
  Fe  Fe243  1  0.722308  0.666842  0.937606  1
  Fe  Fe244  1  0.579360  0.809738  0.187545  1
  Fe  Fe245  1  0.579416  0.809704  0.437542  1
  Fe  Fe246  1  0.579416  0.809704  0.687624  1
  Fe  Fe247  1  0.579360  0.809738  0.937622  1
  Fe  Fe248  1  0.436273  0.952621  0.187502  1
  Fe  Fe249  1  0.436512  0.952524  0.437504  1
  Fe  Fe250  1  0.436512  0.952524  0.687662  1
  Fe  Fe251  1  0.436273  0.952621  0.937664  1
  Fe  Fe252  1  0.460335  0.095317  0.187511  1
  Fe  Fe253  1  0.460389  0.095349  0.437544  1
  Fe  Fe254  1  0.460389  0.095349  0.687623  1
  Fe  Fe255  1  0.460335  0.095317  0.937655  1
  Fe  Fe256  1  0.317468  0.238157  0.187531  1
  Fe  Fe257  1  0.317511  0.238195  0.437530  1
  Fe  Fe258  1  0.317511  0.238195  0.687636  1
  Fe  Fe259  1  0.317468  0.238157  0.937636  1
  Fe  Fe260  1  0.174611  0.381007  0.187518  1
  Fe  Fe261  1  0.174655  0.381064  0.437550  1
  Fe  Fe262  1  0.174655  0.381064  0.687616  1
  Fe  Fe263  1  0.174611  0.381007  0.937649  1
  Fe  Fe264  1  0.031804  0.523931  0.187562  1
  Fe  Fe265  1  0.031801  0.523938  0.437547  1
  Fe  Fe266  1  0.031801  0.523938  0.687619  1
  Fe  Fe267  1  0.031804  0.523931  0.937605  1
  Fe  Fe268  1  0.888975  0.666865  0.187564  1
  Fe  Fe269  1  0.888966  0.666854  0.437547  1
  Fe  Fe270  1  0.888966  0.666854  0.687619  1
  Fe  Fe271  1  0.888975  0.666865  0.937603  1
  Fe  Fe272  1  0.746157  0.809736  0.187544  1
  Fe  Fe273  1  0.746128  0.809703  0.437542  1
  Fe  Fe274  1  0.746128  0.809703  0.687624  1
  Fe  Fe275  1  0.746157  0.809736  0.937622  1
  Fe  Fe276  1  0.603260  0.952528  0.187563  1
  Fe  Fe277  1  0.603264  0.952517  0.437532  1
  Fe  Fe278  1  0.603264  0.952517  0.687634  1
  Fe  Fe279  1  0.603260  0.952528  0.937603  1
  Fe  Fe280  1  0.627190  0.095319  0.187511  1
  Fe  Fe281  1  0.627109  0.095351  0.437544  1
  Fe  Fe282  1  0.627109  0.095351  0.687623  1
  Fe  Fe283  1  0.627190  0.095319  0.937655  1
  Fe  Fe284  1  0.484235  0.238181  0.187556  1
  Fe  Fe285  1  0.484224  0.238206  0.437559  1
  Fe  Fe286  1  0.484224  0.238206  0.687608  1
  Fe  Fe287  1  0.484235  0.238181  0.937610  1
  Fe  Fe288  1  0.341327  0.381069  0.187561  1
  Fe  Fe289  1  0.341340  0.381079  0.437564  1
  Fe  Fe290  1  0.341340  0.381079  0.687602  1
  Fe  Fe291  1  0.341327  0.381069  0.937605  1
  Fe  Fe292  1  0.198450  0.523977  0.187558  1
  Fe  Fe293  1  0.198465  0.523969  0.437560  1
  Fe  Fe294  1  0.198465  0.523969  0.687606  1
  Fe  Fe295  1  0.198450  0.523977  0.937608  1
  Fe  Fe296  1  0.055592  0.666944  0.187518  1
  Fe  Fe297  1  0.055612  0.666855  0.437548  1
  Fe  Fe298  1  0.055612  0.666855  0.687619  1
  Fe  Fe299  1  0.055592  0.666944  0.937649  1
  Fe  Fe300  1  0.912917  0.809881  0.187502  1
  Fe  Fe301  1  0.912786  0.809756  0.437506  1
  Fe  Fe302  1  0.912786  0.809756  0.687660  1
  Fe  Fe303  1  0.912917  0.809881  0.937664  1
  Fe  Fe304  1  0.770167  0.952622  0.187502  1
  Fe  Fe305  1  0.770007  0.952526  0.437504  1
  Fe  Fe306  1  0.770007  0.952526  0.687662  1
  Fe  Fe307  1  0.770167  0.952622  0.937664  1
  Fe  Fe308  1  0.794076  0.095348  0.187415  1
  Fe  Fe309  1  0.793788  0.095361  0.437541  1
  Fe  Fe310  1  0.793788  0.095361  0.687625  1
  Fe  Fe311  1  0.794076  0.095348  0.937751  1
  Fe  Fe312  1  0.651021  0.238161  0.187531  1
  Fe  Fe313  1  0.650945  0.238199  0.437530  1
  Fe  Fe314  1  0.650945  0.238199  0.687636  1
  Fe  Fe315  1  0.651021  0.238161  0.937635  1
  Fe  Fe316  1  0.508065  0.381069  0.187563  1
  Fe  Fe317  1  0.508045  0.381082  0.437565  1
  Fe  Fe318  1  0.508045  0.381082  0.687602  1
  Fe  Fe319  1  0.508065  0.381069  0.937604  1
  Fe  Fe320  1  0.365139  0.523997  0.187564  1
  Fe  Fe321  1  0.365148  0.523978  0.437565  1
  Fe  Fe322  1  0.365148  0.523978  0.687601  1
  Fe  Fe323  1  0.365139  0.523997  0.937603  1
  Fe  Fe324  1  0.222236  0.666948  0.187531  1
  Fe  Fe325  1  0.222268  0.666876  0.437530  1
  Fe  Fe326  1  0.222268  0.666876  0.687636  1
  Fe  Fe327  1  0.222236  0.666948  0.937635  1
  Fe  Fe328  1  0.079455  0.809973  0.187415  1
  Fe  Fe329  1  0.079430  0.809721  0.437542  1
  Fe  Fe330  1  0.079430  0.809721  0.687624  1
  Fe  Fe331  1  0.079455  0.809973  0.937751  1
  Fe  Fe332  1  0.937181  0.952973  0.187212  1
  Fe  Fe333  1  0.936650  0.952574  0.437464  1
  Fe  Fe334  1  0.936650  0.952574  0.687702  1
  Fe  Fe335  1  0.937181  0.952973  0.937954  1
