# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.24186614
_cell_length_b   13.51259702
_cell_length_c   46.78068797
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.00690568
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6758.76223404
_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  0.111950  0.492564  0.292612  1
  Fe  Fe2  1  0.445283  0.159231  0.292612  1
  Fe  Fe3  1  0.317397  0.476938  0.312655  1
  Fe  Fe4  1  0.715672  0.480745  0.302588  1
  Fe  Fe5  1  0.049006  0.147412  0.302588  1
  Fe  Fe6  1  0.382339  0.814078  0.302588  1
  Fe  Fe7  1  0.778617  0.825898  0.292612  1
  Fe  Fe8  1  0.650730  0.143604  0.312655  1
  Fe  Fe9  1  0.984063  0.810271  0.312655  1
  Fe  Fe10  1  0.146416  0.666221  0.288369  1
  Fe  Fe11  1  0.479749  0.332888  0.288369  1
  Fe  Fe12  1  0.358522  0.640820  0.307178  1
  Fe  Fe13  1  0.747146  0.652844  0.297734  1
  Fe  Fe14  1  0.080479  0.319511  0.297734  1
  Fe  Fe15  1  0.413813  0.986178  0.297734  1
  Fe  Fe16  1  0.813082  0.999554  0.288369  1
  Fe  Fe17  1  0.691856  0.307487  0.307178  1
  Fe  Fe18  1  0.025189  0.974154  0.307178  1
  Fe  Fe19  1  0.922268  0.468364  0.322241  1
  Fe  Fe20  1  0.255601  0.135031  0.322241  1
  Fe  Fe21  1  0.126672  0.446874  0.343460  1
  Fe  Fe22  1  0.527436  0.455267  0.331602  1
  Fe  Fe23  1  0.860769  0.121934  0.331602  1
  Fe  Fe24  1  0.194102  0.788600  0.331602  1
  Fe  Fe25  1  0.588934  0.801698  0.322241  1
  Fe  Fe26  1  0.460005  0.113541  0.343460  1
  Fe  Fe27  1  0.793338  0.780208  0.343460  1
  Fe  Fe28  1  0.953978  0.639747  0.317250  1
  Fe  Fe29  1  0.287311  0.306414  0.317250  1
  Fe  Fe30  1  0.158932  0.618306  0.338615  1
  Fe  Fe31  1  0.559566  0.629351  0.327597  1
  Fe  Fe32  1  0.892899  0.296017  0.327597  1
  Fe  Fe33  1  0.226232  0.962684  0.327597  1
  Fe  Fe34  1  0.620644  0.973080  0.317250  1
  Fe  Fe35  1  0.492265  0.284973  0.338615  1
  Fe  Fe36  1  0.825599  0.951640  0.338615  1
  Fe  Fe37  1  0.730352  0.436830  0.353491  1
  Fe  Fe38  1  0.063685  0.103496  0.353491  1
  Fe  Fe39  1  0.935180  0.418490  0.373703  1
  Fe  Fe40  1  0.332339  0.428119  0.363658  1
  Fe  Fe41  1  0.665672  0.094785  0.363658  1
  Fe  Fe42  1  0.999005  0.761452  0.363658  1
  Fe  Fe43  1  0.397019  0.770163  0.353491  1
  Fe  Fe44  1  0.268513  0.085156  0.373703  1
  Fe  Fe45  1  0.601846  0.751823  0.373703  1
  Fe  Fe46  1  0.762464  0.608495  0.348577  1
  Fe  Fe47  1  0.095797  0.275161  0.348577  1
  Fe  Fe48  1  0.967084  0.590106  0.368681  1
  Fe  Fe49  1  0.365728  0.598478  0.358304  1
  Fe  Fe50  1  0.699062  0.265145  0.358304  1
  Fe  Fe51  1  0.032395  0.931812  0.358304  1
  Fe  Fe52  1  0.429131  0.941828  0.348577  1
  Fe  Fe53  1  0.300417  0.256773  0.368681  1
  Fe  Fe54  1  0.633750  0.923440  0.368681  1
  Fe  Fe55  1  0.538113  0.408540  0.383625  1
  Fe  Fe56  1  0.871447  0.075207  0.383625  1
  Fe  Fe57  1  0.742692  0.389116  0.404549  1
  Fe  Fe58  1  0.139880  0.399021  0.394510  1
  Fe  Fe59  1  0.473213  0.065687  0.394510  1
  Fe  Fe60  1  0.806547  0.732354  0.394510  1
  Fe  Fe61  1  0.204780  0.741874  0.383625  1
  Fe  Fe62  1  0.076025  0.055782  0.404549  1
  Fe  Fe63  1  0.409358  0.722449  0.404549  1
  Fe  Fe64  1  0.570007  0.579923  0.378723  1
  Fe  Fe65  1  0.903341  0.246590  0.378723  1
  Fe  Fe66  1  0.774565  0.560738  0.399563  1
  Fe  Fe67  1  0.172007  0.570542  0.389479  1
  Fe  Fe68  1  0.505341  0.237208  0.389479  1
  Fe  Fe69  1  0.838674  0.903875  0.389479  1
  Fe  Fe70  1  0.236674  0.913257  0.378723  1
  Fe  Fe71  1  0.107899  0.227405  0.399563  1
  Fe  Fe72  1  0.441232  0.894072  0.399563  1
  Fe  Fe73  1  0.344912  0.379984  0.414894  1
  Fe  Fe74  1  0.678246  0.046651  0.414894  1
  Fe  Fe75  1  0.550178  0.360640  0.435155  1
  Fe  Fe76  1  0.947473  0.370291  0.425018  1
  Fe  Fe77  1  0.280806  0.036958  0.425018  1
  Fe  Fe78  1  0.614139  0.703625  0.425018  1
  Fe  Fe79  1  0.011579  0.713318  0.414894  1
  Fe  Fe80  1  0.883511  0.027307  0.435155  1
  Fe  Fe81  1  0.216844  0.693973  0.435155  1
  Fe  Fe82  1  0.377521  0.551052  0.409586  1
  Fe  Fe83  1  0.710854  0.217718  0.409586  1
  Fe  Fe84  1  0.582243  0.532040  0.430063  1
  Fe  Fe85  1  0.979462  0.541848  0.419981  1
  Fe  Fe86  1  0.312795  0.208515  0.419981  1
  Fe  Fe87  1  0.646128  0.875181  0.419981  1
  Fe  Fe88  1  0.044188  0.884385  0.409586  1
  Fe  Fe89  1  0.915576  0.198707  0.430063  1
  Fe  Fe90  1  0.248910  0.865374  0.430063  1
  Fe  Fe91  1  0.152297  0.351088  0.445652  1
  Fe  Fe92  1  0.485630  0.017755  0.445652  1
  Fe  Fe93  1  0.357255  0.331981  0.466129  1
  Fe  Fe94  1  0.755007  0.341340  0.455751  1
  Fe  Fe95  1  0.088340  0.008007  0.455751  1
  Fe  Fe96  1  0.421673  0.674673  0.455751  1
  Fe  Fe97  1  0.818964  0.684421  0.445652  1
  Fe  Fe98  1  0.690588  0.998647  0.466129  1
  Fe  Fe99  1  0.023922  0.665314  0.466129  1
  Fe  Fe100  1  0.184416  0.522596  0.440573  1
  Fe  Fe101  1  0.517749  0.189263  0.440573  1
  Fe  Fe102  1  0.389594  0.503279  0.460895  1
  Fe  Fe103  1  0.786990  0.512862  0.450706  1
  Fe  Fe104  1  0.120323  0.179529  0.450706  1
  Fe  Fe105  1  0.453656  0.846195  0.450706  1
  Fe  Fe106  1  0.851082  0.855930  0.440573  1
  Fe  Fe107  1  0.722927  0.169946  0.460895  1
  Fe  Fe108  1  0.056261  0.836612  0.460895  1
  Fe  Fe109  1  0.959852  0.322287  0.476273  1
  Fe  Fe110  1  0.293185  0.988954  0.476273  1
  Fe  Fe111  1  0.164697  0.303171  0.496838  1
  Fe  Fe112  1  0.562318  0.312730  0.486519  1
  Fe  Fe113  1  0.895652  0.979396  0.486519  1
  Fe  Fe114  1  0.228985  0.646063  0.486519  1
  Fe  Fe115  1  0.626518  0.655620  0.476273  1
  Fe  Fe116  1  0.498030  0.969838  0.496838  1
  Fe  Fe117  1  0.831364  0.636504  0.496838  1
  Fe  Fe118  1  0.991849  0.493823  0.471223  1
  Fe  Fe119  1  0.325182  0.160490  0.471223  1
  Fe  Fe120  1  0.196754  0.474672  0.491761  1
  Fe  Fe121  1  0.594507  0.484106  0.481348  1
  Fe  Fe122  1  0.927840  0.150773  0.481348  1
  Fe  Fe123  1  0.261174  0.817440  0.481348  1
  Fe  Fe124  1  0.658515  0.827156  0.471223  1
  Fe  Fe125  1  0.530088  0.141339  0.491761  1
  Fe  Fe126  1  0.863421  0.808006  0.491761  1
  Fe  Fe127  1  0.767315  0.293461  0.506971  1
  Fe  Fe128  1  0.100648  0.960128  0.506971  1
  Fe  Fe129  1  0.972221  0.274310  0.527509  1
  Fe  Fe130  1  0.369563  0.284027  0.517384  1
  Fe  Fe131  1  0.702896  0.950694  0.517384  1
  Fe  Fe132  1  0.036229  0.617360  0.517384  1
  Fe  Fe133  1  0.433982  0.626795  0.506971  1
  Fe  Fe134  1  0.305554  0.940977  0.527509  1
  Fe  Fe135  1  0.638887  0.607644  0.527509  1
  Fe  Fe136  1  0.799372  0.464962  0.501894  1
  Fe  Fe137  1  0.132706  0.131629  0.501894  1
  Fe  Fe138  1  1.004218  0.445846  0.522459  1
  Fe  Fe139  1  0.401751  0.455404  0.512213  1
  Fe  Fe140  1  0.735084  0.122070  0.512213  1
  Fe  Fe141  1  0.068418  0.788737  0.512213  1
  Fe  Fe142  1  0.466039  0.798296  0.501894  1
  Fe  Fe143  1  0.337551  0.112513  0.522459  1
  Fe  Fe144  1  0.670884  0.779180  0.522459  1
  Fe  Fe145  1  0.574475  0.264854  0.537837  1
  Fe  Fe146  1  0.907809  0.931521  0.537837  1
  Fe  Fe147  1  0.779654  0.245537  0.558159  1
  Fe  Fe148  1  0.177080  0.255271  0.548026  1
  Fe  Fe149  1  0.510413  0.921938  0.548026  1
  Fe  Fe150  1  0.843746  0.588605  0.548026  1
  Fe  Fe151  1  0.241142  0.598188  0.537837  1
  Fe  Fe152  1  0.112987  0.912204  0.558159  1
  Fe  Fe153  1  0.446320  0.578870  0.558159  1
  Fe  Fe154  1  0.606814  0.436153  0.532603  1
  Fe  Fe155  1  0.940148  0.102819  0.532603  1
  Fe  Fe156  1  0.811772  0.417045  0.553080  1
  Fe  Fe157  1  0.209063  0.426793  0.542981  1
  Fe  Fe158  1  0.542396  0.093460  0.542981  1
  Fe  Fe159  1  0.875729  0.760127  0.542981  1
  Fe  Fe160  1  0.273481  0.769486  0.532603  1
  Fe  Fe161  1  0.145106  0.083712  0.553080  1
  Fe  Fe162  1  0.478439  0.750379  0.553080  1
  Fe  Fe163  1  0.381826  0.236093  0.568669  1
  Fe  Fe164  1  0.715160  0.902760  0.568669  1
  Fe  Fe165  1  0.586548  0.217082  0.589146  1
  Fe  Fe166  1  0.984608  0.226285  0.578751  1
  Fe  Fe167  1  0.317941  0.892952  0.578751  1
  Fe  Fe168  1  0.651274  0.559619  0.578751  1
  Fe  Fe169  1  0.048493  0.569426  0.568669  1
  Fe  Fe170  1  0.919882  0.883748  0.589146  1
  Fe  Fe171  1  0.253215  0.550415  0.589146  1
  Fe  Fe172  1  0.413892  0.407493  0.563577  1
  Fe  Fe173  1  0.747225  0.074160  0.563577  1
  Fe  Fe174  1  0.619157  0.388149  0.583838  1
  Fe  Fe175  1  0.016597  0.397842  0.573714  1
  Fe  Fe176  1  0.349930  0.064509  0.573714  1
  Fe  Fe177  1  0.683264  0.731176  0.573714  1
  Fe  Fe178  1  0.080558  0.740827  0.563577  1
  Fe  Fe179  1  0.952490  0.054816  0.583838  1
  Fe  Fe180  1  0.285824  0.721482  0.583838  1
  Fe  Fe181  1  0.189504  0.207395  0.599169  1
  Fe  Fe182  1  0.522837  0.874062  0.599169  1
  Fe  Fe183  1  0.394062  0.188210  0.620009  1
  Fe  Fe184  1  0.792062  0.197592  0.609253  1
  Fe  Fe185  1  0.125395  0.864258  0.609253  1
  Fe  Fe186  1  0.458729  0.530925  0.609253  1
  Fe  Fe187  1  0.856171  0.540729  0.599169  1
  Fe  Fe188  1  0.727395  0.854877  0.620009  1
  Fe  Fe189  1  0.060729  0.521543  0.620009  1
  Fe  Fe190  1  0.221378  0.379018  0.594183  1
  Fe  Fe191  1  0.554711  0.045684  0.594183  1
  Fe  Fe192  1  0.425956  0.359593  0.615107  1
  Fe  Fe193  1  0.824189  0.369113  0.604222  1
  Fe  Fe194  1  0.157523  0.035779  0.604222  1
  Fe  Fe195  1  0.490856  0.702446  0.604222  1
  Fe  Fe196  1  0.888044  0.712351  0.594183  1
  Fe  Fe197  1  0.759289  0.026260  0.615107  1
  Fe  Fe198  1  0.092623  0.692926  0.615107  1
  Fe  Fe199  1  0.996986  0.178027  0.630051  1
  Fe  Fe200  1  0.330319  0.844694  0.630051  1
  Fe  Fe201  1  0.201606  0.159639  0.650155  1
  Fe  Fe202  1  0.598341  0.169655  0.640428  1
  Fe  Fe203  1  0.931674  0.836322  0.640428  1
  Fe  Fe204  1  0.265008  0.502988  0.640428  1
  Fe  Fe205  1  0.663653  0.511360  0.630051  1
  Fe  Fe206  1  0.534939  0.826305  0.650155  1
  Fe  Fe207  1  0.868272  0.492972  0.650155  1
  Fe  Fe208  1  0.028890  0.349644  0.625029  1
  Fe  Fe209  1  0.362223  0.016310  0.625029  1
  Fe  Fe210  1  0.233717  0.331304  0.645241  1
  Fe  Fe211  1  0.631731  0.340015  0.635074  1
  Fe  Fe212  1  0.965064  0.006681  0.635074  1
  Fe  Fe213  1  0.298397  0.673348  0.635074  1
  Fe  Fe214  1  0.695556  0.682977  0.625029  1
  Fe  Fe215  1  0.567051  0.997970  0.645241  1
  Fe  Fe216  1  0.900384  0.664637  0.645241  1
  Fe  Fe217  1  0.805137  0.149827  0.660117  1
  Fe  Fe218  1  0.138471  0.816494  0.660117  1
  Fe  Fe219  1  0.010092  0.128386  0.681482  1
  Fe  Fe220  1  0.404504  0.138783  0.671135  1
  Fe  Fe221  1  0.737837  0.805449  0.671135  1
  Fe  Fe222  1  0.071170  0.472116  0.671135  1
  Fe  Fe223  1  0.471804  0.483160  0.660117  1
  Fe  Fe224  1  0.343425  0.795053  0.681482  1
  Fe  Fe225  1  0.676759  0.461720  0.681482  1
  Fe  Fe226  1  0.837398  0.321259  0.655272  1
  Fe  Fe227  1  0.170731  0.987926  0.655272  1
  Fe  Fe228  1  0.041802  0.299769  0.676491  1
  Fe  Fe229  1  0.436634  0.312866  0.667129  1
  Fe  Fe230  1  0.769967  0.979533  0.667129  1
  Fe  Fe231  1  0.103300  0.646200  0.667129  1
  Fe  Fe232  1  0.504064  0.654592  0.655272  1
  Fe  Fe233  1  0.375135  0.966436  0.676491  1
  Fe  Fe234  1  0.708468  0.633102  0.676491  1
  Fe  Fe235  1  0.605547  0.127313  0.691554  1
  Fe  Fe236  1  0.938880  0.793980  0.691554  1
  Fe  Fe237  1  0.817654  0.101912  0.710363  1
  Fe  Fe238  1  0.216923  0.115289  0.700998  1
  Fe  Fe239  1  0.550257  0.781956  0.700998  1
  Fe  Fe240  1  0.883590  0.448622  0.700998  1
  Fe  Fe241  1  0.272214  0.460646  0.691554  1
  Fe  Fe242  1  0.150987  0.768579  0.710363  1
  Fe  Fe243  1  0.484320  0.435246  0.710363  1
  Fe  Fe244  1  0.646673  0.291196  0.686077  1
  Fe  Fe245  1  0.980006  0.957862  0.686077  1
  Fe  Fe246  1  0.852119  0.275569  0.706120  1
  Fe  Fe247  1  0.248397  0.287388  0.696144  1
  Fe  Fe248  1  0.581730  0.954055  0.696144  1
  Fe  Fe249  1  0.915064  0.620722  0.696144  1
  Fe  Fe250  1  0.313339  0.624529  0.686077  1
  Fe  Fe251  1  0.185453  0.942236  0.706120  1
  Fe  Fe252  1  0.518786  0.608902  0.706120  1
