# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.12485283
_cell_length_b   13.50889005
_cell_length_c   46.07668673
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.33140866
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6597.96027673
_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  0.092865  0.511675  0.288848  1
  Fe  Fe2  1  0.426198  0.178341  0.288848  1
  Fe  Fe3  1  0.300024  0.498314  0.308145  1
  Fe  Fe4  1  0.697624  0.502941  0.299166  1
  Fe  Fe5  1  0.030957  0.169607  0.299166  1
  Fe  Fe6  1  0.364290  0.836274  0.299166  1
  Fe  Fe7  1  0.759531  0.845008  0.288848  1
  Fe  Fe8  1  0.633357  0.164981  0.308145  1
  Fe  Fe9  1  0.966690  0.831648  0.308145  1
  Fe  Fe10  1  0.127861  0.681902  0.284896  1
  Fe  Fe11  1  0.461194  0.348569  0.284896  1
  Fe  Fe12  1  0.337827  0.664595  0.303440  1
  Fe  Fe13  1  0.728838  0.673346  0.294251  1
  Fe  Fe14  1  0.062171  0.340013  0.294251  1
  Fe  Fe15  1  0.395505  0.006680  0.294251  1
  Fe  Fe16  1  0.794528  0.015236  0.284896  1
  Fe  Fe17  1  0.671160  0.331261  0.303440  1
  Fe  Fe18  1  0.004494  0.997928  0.303440  1
  Fe  Fe19  1  0.905083  0.490552  0.318374  1
  Fe  Fe20  1  0.238416  0.157218  0.318374  1
  Fe  Fe21  1  0.110523  0.466984  0.340091  1
  Fe  Fe22  1  0.509257  0.477236  0.327750  1
  Fe  Fe23  1  0.842590  0.143903  0.327750  1
  Fe  Fe24  1  0.175923  0.810570  0.327750  1
  Fe  Fe25  1  0.571749  0.823885  0.318374  1
  Fe  Fe26  1  0.443857  0.133651  0.340091  1
  Fe  Fe27  1  0.777190  0.800317  0.340091  1
  Fe  Fe28  1  0.937384  0.661441  0.313117  1
  Fe  Fe29  1  0.270718  0.328108  0.313117  1
  Fe  Fe30  1  0.142826  0.638723  0.335184  1
  Fe  Fe31  1  0.541921  0.651658  0.323931  1
  Fe  Fe32  1  0.875254  0.318324  0.323931  1
  Fe  Fe33  1  0.208588  0.984991  0.323931  1
  Fe  Fe34  1  0.604051  0.994775  0.313117  1
  Fe  Fe35  1  0.476159  0.305390  0.335184  1
  Fe  Fe36  1  0.809492  0.972057  0.335184  1
  Fe  Fe37  1  0.713443  0.457574  0.350391  1
  Fe  Fe38  1  0.046777  0.124241  0.350391  1
  Fe  Fe39  1  0.919852  0.439059  0.371108  1
  Fe  Fe40  1  0.316966  0.448674  0.360632  1
  Fe  Fe41  1  0.650299  0.115341  0.360632  1
  Fe  Fe42  1  0.983632  0.782008  0.360632  1
  Fe  Fe43  1  0.380110  0.790908  0.350391  1
  Fe  Fe44  1  0.253185  0.105726  0.371108  1
  Fe  Fe45  1  0.586519  0.772392  0.371108  1
  Fe  Fe46  1  0.746301  0.628800  0.345478  1
  Fe  Fe47  1  0.079634  0.295466  0.345478  1
  Fe  Fe48  1  0.952210  0.610548  0.365934  1
  Fe  Fe49  1  0.350372  0.618864  0.355292  1
  Fe  Fe50  1  0.683706  0.285531  0.355292  1
  Fe  Fe51  1  0.017039  0.952197  0.355292  1
  Fe  Fe52  1  0.412967  0.962133  0.345478  1
  Fe  Fe53  1  0.285543  0.277214  0.365934  1
  Fe  Fe54  1  0.618877  0.943881  0.365934  1
  Fe  Fe55  1  0.523498  0.428708  0.381230  1
  Fe  Fe56  1  0.856831  0.095375  0.381230  1
  Fe  Fe57  1  0.728866  0.409032  0.402718  1
  Fe  Fe58  1  0.125755  0.418898  0.392398  1
  Fe  Fe59  1  0.459089  0.085565  0.392398  1
  Fe  Fe60  1  0.792422  0.752232  0.392398  1
  Fe  Fe61  1  0.190165  0.762041  0.381230  1
  Fe  Fe62  1  0.062199  0.075698  0.402718  1
  Fe  Fe63  1  0.395533  0.742365  0.402718  1
  Fe  Fe64  1  0.555166  0.600422  0.376323  1
  Fe  Fe65  1  0.888499  0.267088  0.376323  1
  Fe  Fe66  1  0.760671  0.580624  0.397669  1
  Fe  Fe67  1  0.157931  0.590432  0.387242  1
  Fe  Fe68  1  0.491264  0.257099  0.387242  1
  Fe  Fe69  1  0.824597  0.923765  0.387242  1
  Fe  Fe70  1  0.221832  0.933755  0.376323  1
  Fe  Fe71  1  0.094004  0.247290  0.397669  1
  Fe  Fe72  1  0.427338  0.913957  0.397669  1
  Fe  Fe73  1  0.331850  0.399693  0.413206  1
  Fe  Fe74  1  0.665183  0.066359  0.413206  1
  Fe  Fe75  1  0.537953  0.380013  0.434056  1
  Fe  Fe76  1  0.934695  0.389931  0.423695  1
  Fe  Fe77  1  0.268028  0.056597  0.423695  1
  Fe  Fe78  1  0.601361  0.723264  0.423695  1
  Fe  Fe79  1  0.998517  0.733026  0.413206  1
  Fe  Fe80  1  0.871287  0.046680  0.434056  1
  Fe  Fe81  1  0.204620  0.713346  0.434056  1
  Fe  Fe82  1  0.364269  0.570790  0.407857  1
  Fe  Fe83  1  0.697603  0.237457  0.407857  1
  Fe  Fe84  1  0.569772  0.551556  0.428896  1
  Fe  Fe85  1  0.966658  0.561497  0.418502  1
  Fe  Fe86  1  0.299991  0.228163  0.418502  1
  Fe  Fe87  1  0.633324  0.894830  0.418502  1
  Fe  Fe88  1  0.030936  0.904123  0.407857  1
  Fe  Fe89  1  0.903105  0.218222  0.428896  1
  Fe  Fe90  1  0.236438  0.884889  0.428896  1
  Fe  Fe91  1  0.140571  0.370301  0.444799  1
  Fe  Fe92  1  0.473904  0.036967  0.444799  1
  Fe  Fe93  1  0.346527  0.350906  0.465740  1
  Fe  Fe94  1  0.743657  0.360456  0.455187  1
  Fe  Fe95  1  0.076990  0.027123  0.455187  1
  Fe  Fe96  1  0.410324  0.693790  0.455187  1
  Fe  Fe97  1  0.807238  0.703634  0.444799  1
  Fe  Fe98  1  0.679860  0.017573  0.465740  1
  Fe  Fe99  1  0.013193  0.684239  0.465740  1
  Fe  Fe100  1  0.172562  0.541833  0.439580  1
  Fe  Fe101  1  0.505895  0.208500  0.439580  1
  Fe  Fe102  1  0.378608  0.522276  0.460434  1
  Fe  Fe103  1  0.775462  0.532026  0.450035  1
  Fe  Fe104  1  0.108796  0.198693  0.450035  1
  Fe  Fe105  1  0.442129  0.865359  0.450035  1
  Fe  Fe106  1  0.839228  0.875166  0.439580  1
  Fe  Fe107  1  0.711941  0.188943  0.460434  1
  Fe  Fe108  1  0.045274  0.855610  0.460434  1
  Fe  Fe109  1  0.949476  0.341097  0.476208  1
  Fe  Fe110  1  0.282810  0.007764  0.476208  1
  Fe  Fe111  1  0.155343  0.321634  0.497239  1
  Fe  Fe112  1  0.552454  0.331349  0.486690  1
  Fe  Fe113  1  0.885787  0.998016  0.486690  1
  Fe  Fe114  1  0.219121  0.664682  0.486690  1
  Fe  Fe115  1  0.616143  0.674431  0.476208  1
  Fe  Fe116  1  0.488676  0.988300  0.497239  1
  Fe  Fe117  1  0.822010  0.654967  0.497239  1
  Fe  Fe118  1  0.981353  0.512679  0.471004  1
  Fe  Fe119  1  0.314687  0.179346  0.471004  1
  Fe  Fe120  1  0.187223  0.493182  0.492032  1
  Fe  Fe121  1  0.584380  0.502824  0.481437  1
  Fe  Fe122  1  0.917714  0.169491  0.481437  1
  Fe  Fe123  1  0.251047  0.836158  0.481437  1
  Fe  Fe124  1  0.648020  0.846012  0.471004  1
  Fe  Fe125  1  0.520556  0.159849  0.492032  1
  Fe  Fe126  1  0.853890  0.826516  0.492032  1
  Fe  Fe127  1  0.758333  0.311819  0.507675  1
  Fe  Fe128  1  0.091666  0.978486  0.507675  1
  Fe  Fe129  1  0.964202  0.292322  0.528702  1
  Fe  Fe130  1  0.361175  0.302177  0.518270  1
  Fe  Fe131  1  0.694508  0.968844  0.518270  1
  Fe  Fe132  1  0.027842  0.635510  0.518270  1
  Fe  Fe133  1  0.424999  0.645152  0.507675  1
  Fe  Fe134  1  0.297535  0.958989  0.528702  1
  Fe  Fe135  1  0.630869  0.625656  0.528702  1
  Fe  Fe136  1  0.790212  0.483368  0.502467  1
  Fe  Fe137  1  0.123546  0.150034  0.502467  1
  Fe  Fe138  1  0.996079  0.463904  0.523498  1
  Fe  Fe139  1  0.393101  0.473652  0.513017  1
  Fe  Fe140  1  0.726435  0.140319  0.513017  1
  Fe  Fe141  1  0.059768  0.806986  0.513017  1
  Fe  Fe142  1  0.456879  0.816701  0.502467  1
  Fe  Fe143  1  0.329412  0.130571  0.523498  1
  Fe  Fe144  1  0.662746  0.797237  0.523498  1
  Fe  Fe145  1  0.566948  0.282725  0.539273  1
  Fe  Fe146  1  0.900281  0.949392  0.539273  1
  Fe  Fe147  1  0.772994  0.263168  0.560127  1
  Fe  Fe148  1  0.170093  0.272975  0.549672  1
  Fe  Fe149  1  0.503426  0.939642  0.549672  1
  Fe  Fe150  1  0.836760  0.606308  0.549672  1
  Fe  Fe151  1  0.233614  0.616058  0.539273  1
  Fe  Fe152  1  0.106327  0.929835  0.560127  1
  Fe  Fe153  1  0.439660  0.596502  0.560127  1
  Fe  Fe154  1  0.599029  0.454095  0.533966  1
  Fe  Fe155  1  0.932362  0.120762  0.533966  1
  Fe  Fe156  1  0.804984  0.434700  0.554908  1
  Fe  Fe157  1  0.201898  0.444545  0.544519  1
  Fe  Fe158  1  0.535232  0.111211  0.544519  1
  Fe  Fe159  1  0.868565  0.777878  0.544519  1
  Fe  Fe160  1  0.265696  0.787429  0.533966  1
  Fe  Fe161  1  0.138318  0.101367  0.554908  1
  Fe  Fe162  1  0.471651  0.768034  0.554908  1
  Fe  Fe163  1  0.375784  0.253446  0.570811  1
  Fe  Fe164  1  0.709117  0.920112  0.570811  1
  Fe  Fe165  1  0.581286  0.234211  0.591850  1
  Fe  Fe166  1  0.978898  0.243505  0.581205  1
  Fe  Fe167  1  0.312231  0.910171  0.581205  1
  Fe  Fe168  1  0.645564  0.576838  0.581205  1
  Fe  Fe169  1  0.042450  0.586779  0.570811  1
  Fe  Fe170  1  0.914619  0.900878  0.591850  1
  Fe  Fe171  1  0.247953  0.567544  0.591850  1
  Fe  Fe172  1  0.407602  0.424988  0.565650  1
  Fe  Fe173  1  0.740935  0.091655  0.565650  1
  Fe  Fe174  1  0.613705  0.405309  0.586501  1
  Fe  Fe175  1  0.010861  0.415070  0.576012  1
  Fe  Fe176  1  0.344194  0.081737  0.576012  1
  Fe  Fe177  1  0.677527  0.748404  0.576012  1
  Fe  Fe178  1  0.074269  0.758322  0.565650  1
  Fe  Fe179  1  0.947039  0.071975  0.586501  1
  Fe  Fe180  1  0.280372  0.738642  0.586501  1
  Fe  Fe181  1  0.184884  0.224378  0.602038  1
  Fe  Fe182  1  0.518218  0.891044  0.602038  1
  Fe  Fe183  1  0.390390  0.204579  0.623384  1
  Fe  Fe184  1  0.787625  0.214569  0.612465  1
  Fe  Fe185  1  0.120958  0.881236  0.612465  1
  Fe  Fe186  1  0.454291  0.547902  0.612465  1
  Fe  Fe187  1  0.851551  0.557711  0.602038  1
  Fe  Fe188  1  0.723723  0.871246  0.623384  1
  Fe  Fe189  1  0.057056  0.537913  0.623384  1
  Fe  Fe190  1  0.216689  0.395970  0.596988  1
  Fe  Fe191  1  0.550023  0.062636  0.596988  1
  Fe  Fe192  1  0.422057  0.376293  0.618476  1
  Fe  Fe193  1  0.819800  0.386103  0.607308  1
  Fe  Fe194  1  0.153133  0.052770  0.607308  1
  Fe  Fe195  1  0.486467  0.719436  0.607308  1
  Fe  Fe196  1  0.883356  0.729303  0.596988  1
  Fe  Fe197  1  0.755391  0.042960  0.618476  1
  Fe  Fe198  1  0.088724  0.709627  0.618476  1
  Fe  Fe199  1  0.993345  0.194454  0.633773  1
  Fe  Fe200  1  0.326679  0.861120  0.633773  1
  Fe  Fe201  1  0.199255  0.176202  0.654229  1
  Fe  Fe202  1  0.595183  0.186137  0.644415  1
  Fe  Fe203  1  0.928516  0.852804  0.644415  1
  Fe  Fe204  1  0.261850  0.519470  0.644415  1
  Fe  Fe205  1  0.660012  0.527787  0.633773  1
  Fe  Fe206  1  0.532588  0.842868  0.654229  1
  Fe  Fe207  1  0.865921  0.509535  0.654229  1
  Fe  Fe208  1  0.025703  0.365942  0.628598  1
  Fe  Fe209  1  0.359037  0.032609  0.628598  1
  Fe  Fe210  1  0.232112  0.347427  0.649315  1
  Fe  Fe211  1  0.628590  0.356327  0.639074  1
  Fe  Fe212  1  0.961923  0.022994  0.639074  1
  Fe  Fe213  1  0.295256  0.689660  0.639074  1
  Fe  Fe214  1  0.692370  0.699276  0.628598  1
  Fe  Fe215  1  0.565445  0.014094  0.649315  1
  Fe  Fe216  1  0.898779  0.680760  0.649315  1
  Fe  Fe217  1  0.802730  0.166278  0.664522  1
  Fe  Fe218  1  0.136063  0.832945  0.664522  1
  Fe  Fe219  1  0.008171  0.143560  0.686590  1
  Fe  Fe220  1  0.403634  0.153344  0.675776  1
  Fe  Fe221  1  0.736968  0.820010  0.675776  1
  Fe  Fe222  1  0.070301  0.486677  0.675776  1
  Fe  Fe223  1  0.469396  0.499611  0.664522  1
  Fe  Fe224  1  0.341504  0.810227  0.686590  1
  Fe  Fe225  1  0.674838  0.476893  0.686590  1
  Fe  Fe226  1  0.835032  0.338017  0.659616  1
  Fe  Fe227  1  0.168365  0.004684  0.659616  1
  Fe  Fe228  1  0.040473  0.314450  0.681333  1
  Fe  Fe229  1  0.436299  0.327765  0.671957  1
  Fe  Fe230  1  0.769632  0.994431  0.671957  1
  Fe  Fe231  1  0.102965  0.661098  0.671957  1
  Fe  Fe232  1  0.501699  0.671351  0.659616  1
  Fe  Fe233  1  0.373806  0.981116  0.681333  1
  Fe  Fe234  1  0.707139  0.647783  0.681333  1
  Fe  Fe235  1  0.607728  0.140407  0.696266  1
  Fe  Fe236  1  0.941062  0.807073  0.696266  1
  Fe  Fe237  1  0.817695  0.123099  0.714810  1
  Fe  Fe238  1  0.216717  0.131655  0.705455  1
  Fe  Fe239  1  0.550051  0.798322  0.705455  1
  Fe  Fe240  1  0.883384  0.464988  0.705455  1
  Fe  Fe241  1  0.274395  0.473740  0.696266  1
  Fe  Fe242  1  0.151028  0.789766  0.714810  1
  Fe  Fe243  1  0.484361  0.456432  0.714810  1
  Fe  Fe244  1  0.645532  0.306687  0.691561  1
  Fe  Fe245  1  0.978865  0.973354  0.691561  1
  Fe  Fe246  1  0.852691  0.293327  0.710858  1
  Fe  Fe247  1  0.247932  0.302060  0.700541  1
  Fe  Fe248  1  0.581265  0.968727  0.700541  1
  Fe  Fe249  1  0.914598  0.635394  0.700541  1
  Fe  Fe250  1  0.312198  0.640020  0.691561  1
  Fe  Fe251  1  0.186024  0.959993  0.710858  1
  Fe  Fe252  1  0.519357  0.626660  0.710858  1
