# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.38082352
_cell_length_b   13.23860497
_cell_length_c   47.05572447
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5948.55062323
_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  0.238929  0.275027  0.308603  1
  Fe  Fe2  1  0.738929  0.275027  0.308603  1
  Fe  Fe3  1  0.307927  0.637043  0.292119  1
  Fe  Fe4  1  0.378999  0.994909  0.277196  1
  Fe  Fe5  1  0.807927  0.637043  0.292119  1
  Fe  Fe6  1  0.878999  0.994909  0.277196  1
  Fe  Fe7  1  0.454549  0.093135  0.316481  1
  Fe  Fe8  1  0.954549  0.093135  0.316481  1
  Fe  Fe9  1  0.523435  0.455986  0.300387  1
  Fe  Fe10  1  0.592486  0.817204  0.284087  1
  Fe  Fe11  1  0.023435  0.455986  0.300387  1
  Fe  Fe12  1  0.092486  0.817204  0.284087  1
  Fe  Fe13  1  0.205186  0.093133  0.316481  1
  Fe  Fe14  1  0.705186  0.093133  0.316481  1
  Fe  Fe15  1  0.273473  0.455987  0.300387  1
  Fe  Fe16  1  0.343183  0.817221  0.284086  1
  Fe  Fe17  1  0.773473  0.455987  0.300387  1
  Fe  Fe18  1  0.843183  0.817221  0.284086  1
  Fe  Fe19  1  0.488992  0.274903  0.308598  1
  Fe  Fe20  1  0.988992  0.274903  0.308598  1
  Fe  Fe21  1  0.557982  0.636927  0.292160  1
  Fe  Fe22  1  0.421404  0.910041  0.325337  1
  Fe  Fe23  1  0.057982  0.636927  0.292160  1
  Fe  Fe24  1  0.921404  0.910041  0.325337  1
  Fe  Fe25  1  0.034865  0.183091  0.358118  1
  Fe  Fe26  1  0.534865  0.183091  0.358118  1
  Fe  Fe27  1  0.103088  0.546663  0.341693  1
  Fe  Fe28  1  0.170607  0.911625  0.324458  1
  Fe  Fe29  1  0.603088  0.546663  0.341693  1
  Fe  Fe30  1  0.670607  0.911625  0.324458  1
  Fe  Fe31  1  0.250436  0.001560  0.366510  1
  Fe  Fe32  1  0.750436  0.001560  0.366510  1
  Fe  Fe33  1  0.318964  0.364906  0.349960  1
  Fe  Fe34  1  0.386946  0.728583  0.333379  1
  Fe  Fe35  1  0.818964  0.364906  0.349960  1
  Fe  Fe36  1  0.886946  0.728583  0.333379  1
  Fe  Fe37  1  0.000812  0.001562  0.366510  1
  Fe  Fe38  1  0.500812  0.001562  0.366510  1
  Fe  Fe39  1  0.068963  0.364906  0.349960  1
  Fe  Fe40  1  0.137316  0.728580  0.333379  1
  Fe  Fe41  1  0.568963  0.364906  0.349960  1
  Fe  Fe42  1  0.637316  0.728580  0.333379  1
  Fe  Fe43  1  0.284868  0.183085  0.358147  1
  Fe  Fe44  1  0.784868  0.183085  0.358147  1
  Fe  Fe45  1  0.353113  0.546616  0.341679  1
  Fe  Fe46  1  0.216385  0.820033  0.374861  1
  Fe  Fe47  1  0.853113  0.546616  0.341679  1
  Fe  Fe48  1  0.716385  0.820033  0.374861  1
  Fe  Fe49  1  0.830324  0.092125  0.408299  1
  Fe  Fe50  1  0.330324  0.092125  0.408299  1
  Fe  Fe51  1  0.898490  0.455810  0.391720  1
  Fe  Fe52  1  0.966648  0.819510  0.375151  1
  Fe  Fe53  1  0.398490  0.455810  0.391720  1
  Fe  Fe54  1  0.466648  0.819510  0.375151  1
  Fe  Fe55  1  0.046193  0.910498  0.416712  1
  Fe  Fe56  1  0.546193  0.910498  0.416712  1
  Fe  Fe57  1  0.114455  0.273873  0.399974  1
  Fe  Fe58  1  0.182570  0.637774  0.383404  1
  Fe  Fe59  1  0.614455  0.273873  0.399974  1
  Fe  Fe60  1  0.682570  0.637774  0.383404  1
  Fe  Fe61  1  0.796077  0.910497  0.416712  1
  Fe  Fe62  1  0.296077  0.910497  0.416712  1
  Fe  Fe63  1  0.864454  0.273873  0.399974  1
  Fe  Fe64  1  0.932455  0.637775  0.383404  1
  Fe  Fe65  1  0.364454  0.273873  0.399974  1
  Fe  Fe66  1  0.432455  0.637775  0.383404  1
  Fe  Fe67  1  0.080288  0.092197  0.408309  1
  Fe  Fe68  1  0.580288  0.092197  0.408309  1
  Fe  Fe69  1  0.148480  0.455832  0.391722  1
  Fe  Fe70  1  0.012083  0.728594  0.425149  1
  Fe  Fe71  1  0.648480  0.455832  0.391722  1
  Fe  Fe72  1  0.512083  0.728594  0.425149  1
  Fe  Fe73  1  0.625739  0.001249  0.458461  1
  Fe  Fe74  1  0.125739  0.001249  0.458461  1
  Fe  Fe75  1  0.693975  0.364792  0.441747  1
  Fe  Fe76  1  0.762007  0.728745  0.425065  1
  Fe  Fe77  1  0.193975  0.364792  0.441747  1
  Fe  Fe78  1  0.262007  0.728745  0.425065  1
  Fe  Fe79  1  0.841609  0.819464  0.466836  1
  Fe  Fe80  1  0.341609  0.819464  0.466836  1
  Fe  Fe81  1  0.909874  0.182965  0.450077  1
  Fe  Fe82  1  0.977987  0.546740  0.433449  1
  Fe  Fe83  1  0.409874  0.182965  0.450077  1
  Fe  Fe84  1  0.477987  0.546740  0.433449  1
  Fe  Fe85  1  0.591647  0.819464  0.466836  1
  Fe  Fe86  1  0.091647  0.819464  0.466836  1
  Fe  Fe87  1  0.659896  0.182965  0.450077  1
  Fe  Fe88  1  0.728024  0.546740  0.433449  1
  Fe  Fe89  1  0.159896  0.182965  0.450077  1
  Fe  Fe90  1  0.228024  0.546740  0.433449  1
  Fe  Fe91  1  0.875751  0.001226  0.458455  1
  Fe  Fe92  1  0.375751  0.001226  0.458455  1
  Fe  Fe93  1  0.943982  0.364778  0.441746  1
  Fe  Fe94  1  0.807554  0.637605  0.475171  1
  Fe  Fe95  1  0.443982  0.364778  0.441746  1
  Fe  Fe96  1  0.307554  0.637605  0.475171  1
  Fe  Fe97  1  0.421205  0.910272  0.508580  1
  Fe  Fe98  1  0.921205  0.910272  0.508580  1
  Fe  Fe99  1  0.489448  0.273799  0.491833  1
  Fe  Fe100  1  0.557570  0.637572  0.475189  1
  Fe  Fe101  1  0.989448  0.273799  0.491833  1
  Fe  Fe102  1  0.057570  0.637572  0.475189  1
  Fe  Fe103  1  0.637135  0.728425  0.516920  1
  Fe  Fe104  1  0.137135  0.728425  0.516920  1
  Fe  Fe105  1  0.705331  0.092042  0.500208  1
  Fe  Fe106  1  0.773533  0.455658  0.483496  1
  Fe  Fe107  1  0.205331  0.092042  0.500208  1
  Fe  Fe108  1  0.273533  0.455658  0.483496  1
  Fe  Fe109  1  0.387114  0.728425  0.516920  1
  Fe  Fe110  1  0.887114  0.728425  0.516920  1
  Fe  Fe111  1  0.455316  0.092042  0.500208  1
  Fe  Fe112  1  0.523512  0.455659  0.483496  1
  Fe  Fe113  1  0.955316  0.092042  0.500208  1
  Fe  Fe114  1  0.023512  0.455659  0.483496  1
  Fe  Fe115  1  0.671199  0.910284  0.508583  1
  Fe  Fe116  1  0.171199  0.910284  0.508583  1
  Fe  Fe117  1  0.739442  0.273811  0.491836  1
  Fe  Fe118  1  0.603077  0.546511  0.525227  1
  Fe  Fe119  1  0.239442  0.273811  0.491836  1
  Fe  Fe120  1  0.103077  0.546511  0.525227  1
  Fe  Fe121  1  0.216665  0.819306  0.558670  1
  Fe  Fe122  1  0.716665  0.819306  0.558670  1
  Fe  Fe123  1  0.284896  0.182857  0.541961  1
  Fe  Fe124  1  0.353093  0.546479  0.525245  1
  Fe  Fe125  1  0.784896  0.182857  0.541961  1
  Fe  Fe126  1  0.853093  0.546479  0.525245  1
  Fe  Fe127  1  0.432623  0.637343  0.566966  1
  Fe  Fe128  1  0.932623  0.637343  0.566966  1
  Fe  Fe129  1  0.500751  1.001119  0.550338  1
  Fe  Fe130  1  0.569000  0.364619  0.533580  1
  Fe  Fe131  1  1.000751  1.001119  0.550338  1
  Fe  Fe132  1  0.069000  0.364619  0.533580  1
  Fe  Fe133  1  0.182660  0.637343  0.566967  1
  Fe  Fe134  1  0.682660  0.637343  0.566967  1
  Fe  Fe135  1  0.250773  1.001119  0.550338  1
  Fe  Fe136  1  0.319038  0.364619  0.533580  1
  Fe  Fe137  1  0.750773  1.001119  0.550338  1
  Fe  Fe138  1  0.819038  0.364619  0.533580  1
  Fe  Fe139  1  0.466672  0.819291  0.558669  1
  Fe  Fe140  1  0.966672  0.819291  0.558669  1
  Fe  Fe141  1  0.534908  0.182834  0.541955  1
  Fe  Fe142  1  0.398640  0.455338  0.575351  1
  Fe  Fe143  1  0.034908  0.182834  0.541955  1
  Fe  Fe144  1  0.898640  0.455338  0.575351  1
  Fe  Fe145  1  0.012168  0.728251  0.608693  1
  Fe  Fe146  1  0.512168  0.728251  0.608693  1
  Fe  Fe147  1  0.080359  0.091886  0.592107  1
  Fe  Fe148  1  0.148564  0.455489  0.575267  1
  Fe  Fe149  1  0.580359  0.091886  0.592107  1
  Fe  Fe150  1  0.648564  0.455489  0.575267  1
  Fe  Fe151  1  0.228192  0.546308  0.617012  1
  Fe  Fe152  1  0.728192  0.546308  0.617012  1
  Fe  Fe153  1  0.296193  0.910211  0.600442  1
  Fe  Fe154  1  0.364570  0.273586  0.583703  1
  Fe  Fe155  1  0.796193  0.910211  0.600442  1
  Fe  Fe156  1  0.864570  0.273586  0.583703  1
  Fe  Fe157  1  0.978077  0.546310  0.617011  1
  Fe  Fe158  1  0.478077  0.546310  0.617011  1
  Fe  Fe159  1  0.046192  0.910211  0.600442  1
  Fe  Fe160  1  0.114454  0.273586  0.583703  1
  Fe  Fe161  1  0.546192  0.910211  0.600442  1
  Fe  Fe162  1  0.614454  0.273586  0.583703  1
  Fe  Fe163  1  0.262157  0.728273  0.608695  1
  Fe  Fe164  1  0.762157  0.728273  0.608695  1
  Fe  Fe165  1  0.330323  0.091958  0.592117  1
  Fe  Fe166  1  0.193999  0.364573  0.625264  1
  Fe  Fe167  1  0.830323  0.091958  0.592117  1
  Fe  Fe168  1  0.693999  0.364573  0.625264  1
  Fe  Fe169  1  0.807534  0.637467  0.658737  1
  Fe  Fe170  1  0.307534  0.637467  0.658737  1
  Fe  Fe171  1  0.875779  1.000998  0.642269  1
  Fe  Fe172  1  0.944262  0.364050  0.625555  1
  Fe  Fe173  1  0.375779  1.000998  0.642269  1
  Fe  Fe174  1  0.444262  0.364050  0.625555  1
  Fe  Fe175  1  0.023331  0.455503  0.667037  1
  Fe  Fe176  1  0.523331  0.455503  0.667037  1
  Fe  Fe177  1  0.091684  0.819178  0.650455  1
  Fe  Fe178  1  0.159835  0.182522  0.633905  1
  Fe  Fe179  1  0.591684  0.819178  0.650455  1
  Fe  Fe180  1  0.659835  0.182522  0.633905  1
  Fe  Fe181  1  0.773701  0.455500  0.667037  1
  Fe  Fe182  1  0.273701  0.455500  0.667037  1
  Fe  Fe183  1  0.841683  0.819177  0.650455  1
  Fe  Fe184  1  0.910211  0.182523  0.633906  1
  Fe  Fe185  1  0.341683  0.819177  0.650455  1
  Fe  Fe186  1  0.410211  0.182523  0.633906  1
  Fe  Fe187  1  0.057559  0.637420  0.658723  1
  Fe  Fe188  1  0.557559  0.637420  0.658723  1
  Fe  Fe189  1  0.125782  1.000992  0.642298  1
  Fe  Fe190  1  0.990040  0.272459  0.675958  1
  Fe  Fe191  1  0.625782  1.000992  0.642298  1
  Fe  Fe192  1  0.490040  0.272459  0.675958  1
  Fe  Fe193  1  0.602665  0.547156  0.708256  1
  Fe  Fe194  1  0.102665  0.547156  0.708256  1
  Fe  Fe195  1  0.671655  0.909181  0.691818  1
  Fe  Fe196  1  0.739243  0.274042  0.675079  1
  Fe  Fe197  1  0.171655  0.909181  0.691818  1
  Fe  Fe198  1  0.239243  0.274042  0.675079  1
  Fe  Fe199  1  0.817464  0.366862  0.716329  1
  Fe  Fe200  1  0.317464  0.366862  0.716329  1
  Fe  Fe201  1  0.887174  0.728096  0.700029  1
  Fe  Fe202  1  0.955461  0.090950  0.683935  1
  Fe  Fe203  1  0.387174  0.728096  0.700029  1
  Fe  Fe204  1  0.455461  0.090950  0.683935  1
  Fe  Fe205  1  0.568161  0.366879  0.716329  1
  Fe  Fe206  1  0.068161  0.366879  0.716329  1
  Fe  Fe207  1  0.637212  0.728097  0.700029  1
  Fe  Fe208  1  0.706098  0.090948  0.683935  1
  Fe  Fe209  1  0.137212  0.728097  0.700029  1
  Fe  Fe210  1  0.206098  0.090948  0.683935  1
  Fe  Fe211  1  0.852720  0.547040  0.708297  1
  Fe  Fe212  1  0.352720  0.547040  0.708297  1
  Fe  Fe213  1  0.921718  0.909056  0.691813  1
  Fe  Fe214  1  0.781648  0.189174  0.723219  1
  Fe  Fe215  1  0.421718  0.909056  0.691813  1
  Fe  Fe216  1  0.281648  0.189174  0.723219  1
