# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.18824600
_cell_length_b   10.27267742
_cell_length_c   51.08652069
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6364.2727623
_cell_formula_units_Z   252
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  0.880883  0.465431  0.255591  1
  Fe  Fe2  1  0.198392  0.147175  0.267587  1
  Fe  Fe3  1  0.182980  0.416459  0.279363  1
  Fe  Fe4  1  0.547283  0.792228  0.249352  1
  Fe  Fe5  1  0.517220  0.105586  0.286038  1
  Fe  Fe6  1  0.500468  0.385811  0.301745  1
  Fe  Fe7  1  0.852254  0.732083  0.267642  1
  Fe  Fe8  1  0.823725  0.066743  0.306205  1
  Fe  Fe9  1  0.171604  0.700851  0.294487  1
  Fe  Fe10  1  0.026854  0.589899  0.273998  1
  Fe  Fe11  1  0.355504  0.267398  0.280799  1
  Fe  Fe12  1  0.335833  0.543245  0.295954  1
  Fe  Fe13  1  0.685638  0.923810  0.271461  1
  Fe  Fe14  1  0.658243  0.227097  0.309443  1
  Fe  Fe15  1  0.638885  0.510913  0.322540  1
  Fe  Fe16  1  0.003546  0.860048  0.290151  1
  Fe  Fe17  1  0.964078  0.194144  0.329157  1
  Fe  Fe18  1  0.375100  0.987101  0.262559  1
  Fe  Fe19  1  0.833746  0.547309  0.298422  1
  Fe  Fe20  1  0.155278  0.229823  0.311053  1
  Fe  Fe21  1  0.137691  0.509282  0.322693  1
  Fe  Fe22  1  0.501900  0.863579  0.292808  1
  Fe  Fe23  1  0.464178  0.193980  0.329451  1
  Fe  Fe24  1  0.523497  0.586903  0.274312  1
  Fe  Fe25  1  0.868953  0.989483  0.263051  1
  Fe  Fe26  1  0.848775  0.264112  0.280831  1
  Fe  Fe27  1  0.189558  0.911315  0.271185  1
  Fe  Fe28  1  -0.003710  0.386853  0.300773  1
  Fe  Fe29  1  0.323949  0.069433  0.305844  1
  Fe  Fe30  1  0.304387  0.355716  0.324567  1
  Fe  Fe31  1  0.668577  0.706480  0.293418  1
  Fe  Fe32  1  0.644939  0.987704  0.316403  1
  Fe  Fe33  1  0.688846  0.430093  0.278353  1
  Fe  Fe34  1  -0.023875  0.668640  0.317636  1
  Fe  Fe35  1  0.014080  0.106409  0.285587  1
  Fe  Fe36  1  0.358975  0.741663  0.267779  1
  Fe  Fe37  1  0.804040  0.355083  0.324788  1
  Fe  Fe38  1  0.145995  0.990851  0.314989  1
  Fe  Fe39  1  0.104184  0.320035  0.353278  1
  Fe  Fe40  1  0.474585  0.667037  0.317900  1
  Fe  Fe41  1  0.457422  0.953858  0.335004  1
  Fe  Fe42  1  0.414748  0.282857  0.373023  1
  Fe  Fe43  1  0.784459  0.637538  0.340805  1
  Fe  Fe44  1  0.768139  0.915329  0.354374  1
  Fe  Fe45  1  0.088832  0.597938  0.366408  1
  Fe  Fe46  1  0.946406  0.476376  0.345476  1
  Fe  Fe47  1  0.275879  0.156547  0.349394  1
  Fe  Fe48  1  0.254713  0.444917  0.368170  1
  Fe  Fe49  1  0.618048  0.786962  0.338529  1
  Fe  Fe50  1  0.597375  0.080990  0.358727  1
  Fe  Fe51  1  0.555900  0.407566  0.396482  1
  Fe  Fe52  1  0.927978  0.758040  0.361070  1
  Fe  Fe53  1  0.910351  1.040996  0.377578  1
  Fe  Fe54  1  0.316070  0.829249  0.310829  1
  Fe  Fe55  1  0.754780  0.444564  0.368330  1
  Fe  Fe56  1  0.097521  0.079915  0.358392  1
  Fe  Fe57  1  0.055574  0.408266  0.396636  1
  Fe  Fe58  1  0.427126  0.757291  0.361293  1
  Fe  Fe59  1  0.409541  1.041769  0.378033  1
  Fe  Fe60  1  0.446389  0.475405  0.345543  1
  Fe  Fe61  1  0.816485  0.828467  0.310728  1
  Fe  Fe62  1  0.775999  0.155658  0.349371  1
  Fe  Fe63  1  0.119287  0.788818  0.338232  1
  Fe  Fe64  1  0.915064  0.282650  0.372869  1
  Fe  Fe65  1  0.268131  0.916302  0.354165  1
  Fe  Fe66  1  0.226383  0.245512  0.392591  1
  Fe  Fe67  1  0.588424  0.596871  0.366528  1
  Fe  Fe68  1  0.569736  0.878487  0.382203  1
  Fe  Fe69  1  0.605784  0.319105  0.352748  1
  Fe  Fe70  1  0.896907  0.565987  0.389257  1
  Fe  Fe71  1  0.959733  0.952342  0.333919  1
  Fe  Fe72  1  0.285645  0.635806  0.339883  1
  Fe  Fe73  1  0.726705  0.245047  0.392595  1
  Fe  Fe74  1  0.070449  0.878427  0.382030  1
  Fe  Fe75  1  0.048660  0.168606  0.401758  1
  Fe  Fe76  1  0.396856  0.565379  0.389272  1
  Fe  Fe77  1  0.378411  0.846584  0.404725  1
  Fe  Fe78  1  0.360436  0.130643  0.421275  1
  Fe  Fe79  1  0.705431  0.533495  0.411871  1
  Fe  Fe80  1  0.686531  0.814772  0.427521  1
  Fe  Fe81  1  0.006601  0.497017  0.440101  1
  Fe  Fe82  1  0.865826  0.371656  0.416417  1
  Fe  Fe83  1  0.219530  1.005251  0.397573  1
  Fe  Fe84  1  0.177406  0.334121  0.436004  1
  Fe  Fe85  1  0.539497  0.686656  0.410079  1
  Fe  Fe86  1  0.520715  0.967928  0.425741  1
  Fe  Fe87  1  0.499566  0.257442  0.445234  1
  Fe  Fe88  1  0.847663  0.654959  0.432866  1
  Fe  Fe89  1  0.829631  0.935854  0.448117  1
  Fe  Fe90  1  0.236157  0.725273  0.383715  1
  Fe  Fe91  1  0.677543  0.333787  0.435993  1
  Fe  Fe92  1  0.021034  0.967776  0.425633  1
  Fe  Fe93  1  -0.000354  0.257358  0.445190  1
  Fe  Fe94  1  0.347660  0.654784  0.432872  1
  Fe  Fe95  1  0.329474  0.935809  0.448176  1
  Fe  Fe96  1  0.365539  0.371755  0.416509  1
  Fe  Fe97  1  0.735304  0.725447  0.384126  1
  Fe  Fe98  1  0.719367  1.005058  0.397643  1
  Fe  Fe99  1  0.039698  0.686967  0.410011  1
  Fe  Fe100  1  0.860911  0.130235  0.421077  1
  Fe  Fe101  1  0.186850  0.814649  0.427370  1
  Fe  Fe102  1  0.170484  0.094203  0.441009  1
  Fe  Fe103  1  0.506686  0.496746  0.440044  1
  Fe  Fe104  1  0.490484  0.775909  0.453591  1
  Fe  Fe105  1  0.548580  0.168821  0.401887  1
  Fe  Fe106  1  0.816658  0.460580  0.459925  1
  Fe  Fe107  1  0.878690  0.846708  0.404618  1
  Fe  Fe108  1  0.205510  0.533879  0.411779  1
  Fe  Fe109  1  0.670476  0.094137  0.441038  1
  Fe  Fe110  1  -0.009473  0.776021  0.453576  1
  Fe  Fe111  1  -0.028173  1.056968  0.469191  1
  Fe  Fe112  1  0.316442  0.460744  0.459998  1
  Fe  Fe113  1  0.298531  0.744021  0.476410  1
  Fe  Fe114  1  0.280473  1.024905  0.491641  1
  Fe  Fe115  1  0.628463  0.422764  0.479409  1
  Fe  Fe116  1  0.607361  0.711954  0.498834  1
  Fe  Fe117  1  0.950624  0.346193  0.488649  1
  Fe  Fe118  1  0.811744  0.219316  0.464565  1
  Fe  Fe119  1  0.137622  0.903847  0.470950  1
  Fe  Fe120  1  0.121446  0.183138  0.484487  1
  Fe  Fe121  1  0.457593  0.585864  0.483552  1
  Fe  Fe122  1  0.441483  0.865066  0.497073  1
  Fe  Fe123  1  0.422656  0.146265  0.512701  1
  Fe  Fe124  1  0.767626  0.549598  0.503385  1
  Fe  Fe125  1  0.749633  0.833220  0.519854  1
  Fe  Fe126  1  0.156341  0.622953  0.455348  1
  Fe  Fe127  1  0.621449  0.183206  0.484488  1
  Fe  Fe128  1  0.941390  0.865139  0.497131  1
  Fe  Fe129  1  0.922657  0.146074  0.512741  1
  Fe  Fe130  1  0.267302  0.549806  0.503494  1
  Fe  Fe131  1  0.249446  0.833160  0.519924  1
  Fe  Fe132  1  0.311453  0.219533  0.464671  1
  Fe  Fe133  1  0.656381  0.622780  0.455355  1
  Fe  Fe134  1  0.637570  0.903948  0.470973  1
  Fe  Fe135  1  0.957561  0.585912  0.483598  1
  Fe  Fe136  1  0.780577  1.024980  0.491603  1
  Fe  Fe137  1  0.107170  0.712069  0.498909  1
  Fe  Fe138  1  0.088447  0.992953  0.514518  1
  Fe  Fe139  1  0.450545  0.346354  0.488650  1
  Fe  Fe140  1  0.408567  0.674942  0.527023  1
  Fe  Fe141  1  0.471688  1.057107  0.469223  1
  Fe  Fe142  1  0.762640  0.308394  0.508034  1
  Fe  Fe143  1  0.798624  0.744095  0.476381  1
  Fe  Fe144  1  0.128368  0.422916  0.479455  1
  Fe  Fe145  1  0.588553  0.993108  0.514454  1
  Fe  Fe146  1  0.908535  0.674865  0.527092  1
  Fe  Fe147  1  0.892198  0.954269  0.540703  1
  Fe  Fe148  1  0.262411  0.308536  0.508127  1
  Fe  Fe149  1  0.218136  0.638935  0.547014  1
  Fe  Fe150  1  0.200362  0.922245  0.563431  1
  Fe  Fe151  1  0.572353  0.272341  0.527982  1
  Fe  Fe152  1  0.530411  0.600395  0.566184  1
  Fe  Fe153  1  0.873496  0.235167  0.556309  1
  Fe  Fe154  1  0.731558  0.114154  0.535070  1
  Fe  Fe155  1  0.057959  0.801217  0.542494  1
  Fe  Fe156  1  0.039200  0.081924  0.558104  1
  Fe  Fe157  1  0.401468  0.435337  0.532081  1
  Fe  Fe158  1  0.359695  0.763985  0.570449  1
  Fe  Fe159  1  0.343797  1.043356  0.583918  1
  Fe  Fe160  1  0.713629  0.397509  0.551481  1
  Fe  Fe161  1  0.669919  0.727500  0.590089  1
  Fe  Fe162  1  0.079327  0.511772  0.522926  1
  Fe  Fe163  1  0.539519  0.082360  0.557965  1
  Fe  Fe164  1  0.859553  0.763756  0.570571  1
  Fe  Fe165  1  0.842980  1.043535  0.584339  1
  Fe  Fe166  1  0.213262  0.397525  0.551627  1
  Fe  Fe167  1  0.168816  0.728154  0.590585  1
  Fe  Fe168  1  0.231488  0.113949  0.535112  1
  Fe  Fe169  1  0.579430  0.511707  0.522824  1
  Fe  Fe170  1  0.558368  0.801122  0.542328  1
  Fe  Fe171  1  0.901600  0.435028  0.532108  1
  Fe  Fe172  1  0.700745  0.922440  0.563290  1
  Fe  Fe173  1  0.030302  0.600582  0.566404  1
  Fe  Fe174  1  0.008566  0.890353  0.586151  1
  Fe  Fe175  1  0.373591  0.235537  0.556190  1
  Fe  Fe176  1  0.352296  0.524102  0.575507  1
  Fe  Fe177  1  0.392555  0.954191  0.540527  1
  Fe  Fe178  1  0.682665  0.203465  0.578487  1
  Fe  Fe179  1  0.718698  0.638585  0.546793  1
  Fe  Fe180  1  0.072378  0.272030  0.527983  1
  Fe  Fe181  1  0.509436  0.890512  0.585882  1
  Fe  Fe182  1  0.852637  0.523743  0.575558  1
  Fe  Fe183  1  0.810851  0.852718  0.613986  1
  Fe  Fe184  1  0.182421  0.202716  0.578579  1
  Fe  Fe185  1  0.164155  0.486752  0.595170  1
  Fe  Fe186  1  0.119446  0.817137  0.634329  1
  Fe  Fe187  1  0.490401  0.172077  0.601512  1
  Fe  Fe188  1  0.472890  0.450484  0.615402  1
  Fe  Fe189  1  0.793682  0.133007  0.628130  1
  Fe  Fe190  1  0.652116  1.011992  0.606683  1
  Fe  Fe191  1  -0.018476  0.688966  0.609890  1
  Fe  Fe192  1  0.959559  0.979849  0.629996  1
  Fe  Fe193  1  0.324211  0.324467  0.599756  1
  Fe  Fe194  1  0.303287  0.613225  0.618865  1
  Fe  Fe195  1  0.262805  0.940261  0.657455  1
  Fe  Fe196  1  0.633785  0.293069  0.621740  1
  Fe  Fe197  1  0.615292  0.576376  0.638397  1
  Fe  Fe198  1  0.023330  0.360886  0.571477  1
  Fe  Fe199  1  0.460786  0.981836  0.629586  1
  Fe  Fe200  1  0.803755  0.612416  0.618970  1
  Fe  Fe201  1  0.763089  0.940396  0.657355  1
  Fe  Fe202  1  0.133474  0.291842  0.621951  1
  Fe  Fe203  1  0.115332  0.575717  0.638912  1
  Fe  Fe204  1  0.151057  1.010902  0.606978  1
  Fe  Fe205  1  0.523090  0.361625  0.571555  1
  Fe  Fe206  1  0.481585  0.688261  0.609360  1
  Fe  Fe207  1  0.824336  0.324280  0.599935  1
  Fe  Fe208  1  0.621849  0.816174  0.633096  1
  Fe  Fe209  1  -0.025522  0.449524  0.614988  1
  Fe  Fe210  1  0.932422  0.777698  0.653211  1
  Fe  Fe211  1  0.294664  0.131043  0.627236  1
  Fe  Fe212  1  0.275070  0.414035  0.643379  1
  Fe  Fe213  1  0.310735  0.853564  0.613735  1
  Fe  Fe214  1  0.603901  0.102579  0.650032  1
  Fe  Fe215  1  0.664676  0.486796  0.594910  1
  Fe  Fe216  1  -0.010080  0.170897  0.601726  1
  Fe  Fe217  1  0.433677  0.780953  0.651663  1
  Fe  Fe218  1  0.774737  0.414034  0.643595  1
  Fe  Fe219  1  0.754796  0.699677  0.662423  1
  Fe  Fe220  1  0.102387  0.100206  0.650406  1
  Fe  Fe221  1  0.085811  0.380256  0.665544  1
  Fe  Fe222  1  0.064202  0.664547  0.682416  1
  Fe  Fe223  1  0.411054  0.063230  0.674841  1
  Fe  Fe224  1  0.387036  0.336665  0.689645  1
  Fe  Fe225  1  0.718319  1.029287  0.700308  1
  Fe  Fe226  1  0.577144  0.907946  0.675279  1
  Fe  Fe227  1  0.925584  0.536962  0.658380  1
  Fe  Fe228  1  0.888350  0.859286  0.696942  1
  Fe  Fe229  1  0.244607  0.220002  0.669592  1
  Fe  Fe230  1  0.228142  0.503823  0.687641  1
  Fe  Fe231  1  0.209597  0.777384  0.705244  1
  Fe  Fe232  1  0.556481  0.191163  0.693784  1
  Fe  Fe233  1  0.529725  0.467138  0.706896  1
  Fe  Fe234  1  0.940833  0.259923  0.645442  1
  Fe  Fe235  1  0.393208  0.844020  0.696728  1
  Fe  Fe236  1  0.720787  0.501563  0.687681  1
  Fe  Fe237  1  0.701886  0.783678  0.705769  1
  Fe  Fe238  1  0.052506  0.187961  0.694058  1
  Fe  Fe239  1  0.039634  0.462363  0.708634  1
  Fe  Fe240  1  0.075819  0.910388  0.678194  1
  Fe  Fe241  1  0.439610  0.258093  0.645494  1
  Fe  Fe242  1  0.421719  0.540092  0.659809  1
  Fe  Fe243  1  0.742022  0.224830  0.671873  1
  Fe  Fe244  1  0.562783  0.666696  0.681614  1
  Fe  Fe245  1  0.890173  0.350082  0.688865  1
  Fe  Fe246  1  0.876649  0.624958  0.701091  1
  Fe  Fe247  1  0.224113  1.035616  0.700433  1
  Fe  Fe248  1  0.204789  0.298802  0.713314  1
  Fe  Fe249  1  0.255504  0.701364  0.662058  1
  Fe  Fe250  1  0.529230  0.983102  0.718318  1
  Fe  Fe251  1  0.581231  0.382403  0.664303  1
  Fe  Fe252  1  0.908218  0.069070  0.673851  1
