# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.32681941
_cell_length_b   13.73325901
_cell_length_c   46.68534771
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.33274910
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6919.58317507
_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  0.962446  0.509963  0.278046  1
  Fe  Fe2  1  0.295779  0.176630  0.278046  1
  Fe  Fe3  1  0.176673  0.493078  0.297933  1
  Fe  Fe4  1  0.570052  0.502095  0.288585  1
  Fe  Fe5  1  0.903386  0.168762  0.288585  1
  Fe  Fe6  1  0.236719  0.835429  0.288585  1
  Fe  Fe7  1  0.629113  0.843296  0.278046  1
  Fe  Fe8  1  0.510007  0.159745  0.297933  1
  Fe  Fe9  1  0.843340  0.826411  0.297933  1
  Fe  Fe10  1  0.029495  0.670245  0.284483  1
  Fe  Fe11  1  0.362828  0.336911  0.284483  1
  Fe  Fe12  1  0.245837  0.654356  0.304926  1
  Fe  Fe13  1  0.637818  0.662995  0.294615  1
  Fe  Fe14  1  0.971152  0.329662  0.294615  1
  Fe  Fe15  1  0.304485  0.996328  0.294615  1
  Fe  Fe16  1  0.696161  0.003578  0.284483  1
  Fe  Fe17  1  0.579170  0.321022  0.304926  1
  Fe  Fe18  1  0.912504  0.987689  0.304926  1
  Fe  Fe19  1  0.784835  0.484269  0.308360  1
  Fe  Fe20  1  0.118168  0.150936  0.308360  1
  Fe  Fe21  1  0.001326  0.465242  0.330083  1
  Fe  Fe22  1  0.392605  0.474909  0.318792  1
  Fe  Fe23  1  0.725938  0.141576  0.318792  1
  Fe  Fe24  1  0.059272  0.808243  0.318792  1
  Fe  Fe25  1  0.451501  0.817602  0.308360  1
  Fe  Fe26  1  0.334659  0.131909  0.330083  1
  Fe  Fe27  1  0.667992  0.798575  0.330083  1
  Fe  Fe28  1  0.854820  0.644849  0.315298  1
  Fe  Fe29  1  0.188153  0.311516  0.315298  1
  Fe  Fe30  1  0.073072  0.625535  0.336941  1
  Fe  Fe31  1  0.463509  0.635788  0.325968  1
  Fe  Fe32  1  0.796842  0.302454  0.325968  1
  Fe  Fe33  1  0.130175  0.969121  0.325968  1
  Fe  Fe34  1  0.521487  0.978182  0.315298  1
  Fe  Fe35  1  0.406405  0.292201  0.336941  1
  Fe  Fe36  1  0.739739  0.958868  0.336941  1
  Fe  Fe37  1  0.609466  0.456013  0.340707  1
  Fe  Fe38  1  0.942799  0.122680  0.340707  1
  Fe  Fe39  1  0.826676  0.437195  0.362042  1
  Fe  Fe40  1  0.218671  0.446417  0.351255  1
  Fe  Fe41  1  0.552004  0.113084  0.351255  1
  Fe  Fe42  1  0.885338  0.779750  0.351255  1
  Fe  Fe43  1  0.276133  0.789346  0.340707  1
  Fe  Fe44  1  0.160009  0.103862  0.362042  1
  Fe  Fe45  1  0.493343  0.770529  0.362042  1
  Fe  Fe46  1  0.681419  0.616147  0.347590  1
  Fe  Fe47  1  0.014753  0.282814  0.347590  1
  Fe  Fe48  1  0.898769  0.597954  0.369196  1
  Fe  Fe49  1  0.290644  0.606971  0.358334  1
  Fe  Fe50  1  0.623977  0.273638  0.358334  1
  Fe  Fe51  1  0.957311  0.940305  0.358334  1
  Fe  Fe52  1  0.348086  0.949481  0.347590  1
  Fe  Fe53  1  0.232102  0.264621  0.369196  1
  Fe  Fe54  1  0.565436  0.931288  0.369196  1
  Fe  Fe55  1  0.435373  0.427943  0.372774  1
  Fe  Fe56  1  0.768706  0.094610  0.372774  1
  Fe  Fe57  1  0.652468  0.409407  0.394424  1
  Fe  Fe58  1  0.043947  0.418658  0.383671  1
  Fe  Fe59  1  0.377280  0.085324  0.383671  1
  Fe  Fe60  1  0.710613  0.751991  0.383671  1
  Fe  Fe61  1  0.102040  0.761277  0.372774  1
  Fe  Fe62  1  0.985801  0.076074  0.394424  1
  Fe  Fe63  1  0.319134  0.742740  0.394424  1
  Fe  Fe64  1  0.507578  0.588672  0.379944  1
  Fe  Fe65  1  0.840911  0.255339  0.379944  1
  Fe  Fe66  1  0.725038  0.569886  0.401520  1
  Fe  Fe67  1  0.116523  0.579131  0.390732  1
  Fe  Fe68  1  0.449856  0.245798  0.390732  1
  Fe  Fe69  1  0.783190  0.912465  0.390732  1
  Fe  Fe70  1  0.174245  0.922006  0.379944  1
  Fe  Fe71  1  0.058371  0.236553  0.401520  1
  Fe  Fe72  1  0.391704  0.903220  0.401520  1
  Fe  Fe73  1  0.261292  0.400084  0.405155  1
  Fe  Fe74  1  0.594625  0.066751  0.405155  1
  Fe  Fe75  1  0.478493  0.381514  0.426704  1
  Fe  Fe76  1  0.869805  0.390844  0.415944  1
  Fe  Fe77  1  0.203138  0.057511  0.415944  1
  Fe  Fe78  1  0.536471  0.724177  0.415944  1
  Fe  Fe79  1  0.927959  0.733418  0.405155  1
  Fe  Fe80  1  0.811826  0.048181  0.426704  1
  Fe  Fe81  1  0.145160  0.714848  0.426704  1
  Fe  Fe82  1  0.333842  0.560588  0.412282  1
  Fe  Fe83  1  0.667175  0.227255  0.412282  1
  Fe  Fe84  1  0.551123  0.542072  0.433864  1
  Fe  Fe85  1  0.942459  0.551363  0.423086  1
  Fe  Fe86  1  0.275793  0.218030  0.423086  1
  Fe  Fe87  1  0.609126  0.884696  0.423086  1
  Fe  Fe88  1  0.000508  0.893921  0.412282  1
  Fe  Fe89  1  0.884456  0.208738  0.433864  1
  Fe  Fe90  1  0.217789  0.875405  0.433864  1
  Fe  Fe91  1  0.087178  0.372239  0.437501  1
  Fe  Fe92  1  0.420512  0.038906  0.437501  1
  Fe  Fe93  1  0.304521  0.353672  0.459047  1
  Fe  Fe94  1  0.695808  0.362957  0.448276  1
  Fe  Fe95  1  0.029141  0.029624  0.448276  1
  Fe  Fe96  1  0.362474  0.696290  0.448276  1
  Fe  Fe97  1  0.753845  0.705572  0.437501  1
  Fe  Fe98  1  0.637855  0.020338  0.459047  1
  Fe  Fe99  1  0.971188  0.687005  0.459047  1
  Fe  Fe100  1  0.159863  0.532744  0.444634  1
  Fe  Fe101  1  0.493197  0.199411  0.444634  1
  Fe  Fe102  1  0.377206  0.514172  0.466196  1
  Fe  Fe103  1  0.768504  0.523470  0.455423  1
  Fe  Fe104  1  0.101837  0.190137  0.455423  1
  Fe  Fe105  1  0.435171  0.856803  0.455423  1
  Fe  Fe106  1  0.826530  0.866078  0.444634  1
  Fe  Fe107  1  0.710540  0.180839  0.466196  1
  Fe  Fe108  1  0.043873  0.847505  0.466196  1
  Fe  Fe109  1  0.913171  0.344393  0.469828  1
  Fe  Fe110  1  0.246505  0.011060  0.469828  1
  Fe  Fe111  1  0.130541  0.325812  0.491383  1
  Fe  Fe112  1  0.521853  0.335097  0.480603  1
  Fe  Fe113  1  0.855187  0.001764  0.480603  1
  Fe  Fe114  1  0.188520  0.668431  0.480603  1
  Fe  Fe115  1  0.579838  0.677727  0.469828  1
  Fe  Fe116  1  0.463874  0.992479  0.491383  1
  Fe  Fe117  1  0.797208  0.659145  0.491383  1
  Fe  Fe118  1  0.985886  0.504895  0.476979  1
  Fe  Fe119  1  0.319220  0.171561  0.476979  1
  Fe  Fe120  1  0.203251  0.486319  0.498535  1
  Fe  Fe121  1  0.594554  0.495607  0.487760  1
  Fe  Fe122  1  0.927888  0.162273  0.487760  1
  Fe  Fe123  1  0.261221  0.828940  0.487760  1
  Fe  Fe124  1  0.652553  0.838228  0.476979  1
  Fe  Fe125  1  0.536584  0.152986  0.498535  1
  Fe  Fe126  1  0.869918  0.819653  0.498535  1
  Fe  Fe127  1  0.739206  0.316524  0.502164  1
  Fe  Fe128  1  0.072540  0.983191  0.502164  1
  Fe  Fe129  1  0.956571  0.297949  0.523719  1
  Fe  Fe130  1  0.347903  0.307237  0.512938  1
  Fe  Fe131  1  0.681236  0.973904  0.512938  1
  Fe  Fe132  1  0.014570  0.640570  0.512938  1
  Fe  Fe133  1  0.405873  0.649858  0.502164  1
  Fe  Fe134  1  0.289904  0.964615  0.523719  1
  Fe  Fe135  1  0.623238  0.631282  0.523719  1
  Fe  Fe136  1  0.811916  0.477031  0.509315  1
  Fe  Fe137  1  0.145250  0.143698  0.509315  1
  Fe  Fe138  1  0.029286  0.458450  0.530870  1
  Fe  Fe139  1  0.420604  0.467746  0.520095  1
  Fe  Fe140  1  0.753937  0.134413  0.520095  1
  Fe  Fe141  1  0.087271  0.801080  0.520095  1
  Fe  Fe142  1  0.478583  0.810365  0.509315  1
  Fe  Fe143  1  0.362619  0.125117  0.530870  1
  Fe  Fe144  1  0.695953  0.791784  0.530870  1
  Fe  Fe145  1  0.565251  0.288671  0.534503  1
  Fe  Fe146  1  0.898584  0.955338  0.534503  1
  Fe  Fe147  1  0.782594  0.270099  0.556064  1
  Fe  Fe148  1  0.173953  0.279373  0.545275  1
  Fe  Fe149  1  0.507287  0.946040  0.545275  1
  Fe  Fe150  1  0.840620  0.612707  0.545275  1
  Fe  Fe151  1  0.231918  0.622005  0.534503  1
  Fe  Fe152  1  0.115927  0.936766  0.556064  1
  Fe  Fe153  1  0.449261  0.603432  0.556064  1
  Fe  Fe154  1  0.637936  0.449172  0.541651  1
  Fe  Fe155  1  0.971269  0.115839  0.541651  1
  Fe  Fe156  1  0.855279  0.430605  0.563197  1
  Fe  Fe157  1  0.246650  0.439886  0.552422  1
  Fe  Fe158  1  0.579983  0.106553  0.552422  1
  Fe  Fe159  1  0.913316  0.773220  0.552422  1
  Fe  Fe160  1  0.304603  0.782505  0.541651  1
  Fe  Fe161  1  0.188612  0.097271  0.563197  1
  Fe  Fe162  1  0.521946  0.763938  0.563197  1
  Fe  Fe163  1  0.391335  0.260772  0.566834  1
  Fe  Fe164  1  0.724668  0.927439  0.566834  1
  Fe  Fe165  1  0.608616  0.242255  0.588417  1
  Fe  Fe166  1  0.999998  0.251481  0.577612  1
  Fe  Fe167  1  0.333331  0.918147  0.577612  1
  Fe  Fe168  1  0.666665  0.584814  0.577612  1
  Fe  Fe169  1  0.058001  0.594105  0.566834  1
  Fe  Fe170  1  0.941949  0.908922  0.588417  1
  Fe  Fe171  1  0.275282  0.575589  0.588417  1
  Fe  Fe172  1  0.463964  0.421329  0.573994  1
  Fe  Fe173  1  0.797298  0.087996  0.573994  1
  Fe  Fe174  1  0.681165  0.402759  0.595543  1
  Fe  Fe175  1  0.072653  0.412000  0.584754  1
  Fe  Fe176  1  0.405986  0.078666  0.584754  1
  Fe  Fe177  1  0.739319  0.745333  0.584754  1
  Fe  Fe178  1  0.130631  0.754663  0.573994  1
  Fe  Fe179  1  0.014499  0.069426  0.595543  1
  Fe  Fe180  1  0.347832  0.736093  0.595543  1
  Fe  Fe181  1  0.217420  0.232957  0.599178  1
  Fe  Fe182  1  0.550753  0.899624  0.599178  1
  Fe  Fe183  1  0.434879  0.214171  0.620754  1
  Fe  Fe184  1  0.825934  0.223712  0.609966  1
  Fe  Fe185  1  0.159268  0.890379  0.609966  1
  Fe  Fe186  1  0.492601  0.557045  0.609966  1
  Fe  Fe187  1  0.884086  0.566291  0.599178  1
  Fe  Fe188  1  0.768213  0.880838  0.620754  1
  Fe  Fe189  1  0.101546  0.547504  0.620754  1
  Fe  Fe190  1  0.289990  0.393437  0.606275  1
  Fe  Fe191  1  0.623323  0.060103  0.606275  1
  Fe  Fe192  1  0.507084  0.374900  0.627924  1
  Fe  Fe193  1  0.898511  0.384186  0.617027  1
  Fe  Fe194  1  0.231844  0.050853  0.617027  1
  Fe  Fe195  1  0.565177  0.717519  0.617027  1
  Fe  Fe196  1  0.956656  0.726770  0.606275  1
  Fe  Fe197  1  0.840418  0.041567  0.627924  1
  Fe  Fe198  1  0.173751  0.708233  0.627924  1
  Fe  Fe199  1  0.043688  0.204889  0.631503  1
  Fe  Fe200  1  0.377022  0.871556  0.631503  1
  Fe  Fe201  1  0.261038  0.186696  0.653108  1
  Fe  Fe202  1  0.651813  0.195872  0.642365  1
  Fe  Fe203  1  0.985147  0.862539  0.642365  1
  Fe  Fe204  1  0.318480  0.529205  0.642365  1
  Fe  Fe205  1  0.710355  0.538222  0.631503  1
  Fe  Fe206  1  0.594371  0.853363  0.653108  1
  Fe  Fe207  1  0.927705  0.520030  0.653108  1
  Fe  Fe208  1  0.115781  0.365648  0.638656  1
  Fe  Fe209  1  0.449115  0.032315  0.638656  1
  Fe  Fe210  1  0.332991  0.346831  0.659991  1
  Fe  Fe211  1  0.723786  0.356426  0.649443  1
  Fe  Fe212  1  0.057120  0.023093  0.649443  1
  Fe  Fe213  1  0.390453  0.689760  0.649443  1
  Fe  Fe214  1  0.782448  0.698981  0.638656  1
  Fe  Fe215  1  0.666325  0.013497  0.659991  1
  Fe  Fe216  1  0.999658  0.680164  0.659991  1
  Fe  Fe217  1  0.869385  0.177309  0.663757  1
  Fe  Fe218  1  0.202719  0.843975  0.663757  1
  Fe  Fe219  1  0.087637  0.157995  0.685401  1
  Fe  Fe220  1  0.478949  0.167056  0.674730  1
  Fe  Fe221  1  0.812282  0.833722  0.674730  1
  Fe  Fe222  1  0.145615  0.500389  0.674730  1
  Fe  Fe223  1  0.536052  0.510642  0.663757  1
  Fe  Fe224  1  0.420971  0.824661  0.685401  1
  Fe  Fe225  1  0.754304  0.491328  0.685401  1
  Fe  Fe226  1  0.941132  0.337601  0.670615  1
  Fe  Fe227  1  0.274465  0.004268  0.670615  1
  Fe  Fe228  1  0.157623  0.318575  0.692338  1
  Fe  Fe229  1  0.549852  0.327934  0.681907  1
  Fe  Fe230  1  0.883186  0.994601  0.681907  1
  Fe  Fe231  1  0.216519  0.661268  0.681907  1
  Fe  Fe232  1  0.607798  0.670935  0.670615  1
  Fe  Fe233  1  0.490956  0.985241  0.692338  1
  Fe  Fe234  1  0.824289  0.651908  0.692338  1
  Fe  Fe235  1  0.696620  0.148488  0.695773  1
  Fe  Fe236  1  0.029954  0.815155  0.695773  1
  Fe  Fe237  1  0.912963  0.132599  0.716215  1
  Fe  Fe238  1  0.304639  0.139849  0.706083  1
  Fe  Fe239  1  0.637972  0.806515  0.706083  1
  Fe  Fe240  1  0.971305  0.473182  0.706083  1
  Fe  Fe241  1  0.363287  0.481821  0.695773  1
  Fe  Fe242  1  0.246296  0.799265  0.716215  1
  Fe  Fe243  1  0.579629  0.465932  0.716215  1
  Fe  Fe244  1  0.765784  0.309765  0.702765  1
  Fe  Fe245  1  0.099117  0.976432  0.702765  1
  Fe  Fe246  1  0.980011  0.292880  0.722652  1
  Fe  Fe247  1  0.372405  0.300748  0.712114  1
  Fe  Fe248  1  0.705738  0.967415  0.712114  1
  Fe  Fe249  1  0.039072  0.634082  0.712114  1
  Fe  Fe250  1  0.432451  0.643099  0.702765  1
  Fe  Fe251  1  0.313345  0.959547  0.722652  1
  Fe  Fe252  1  0.646678  0.626214  0.722652  1
