# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.49272751
_cell_length_b   11.50184546
_cell_length_c   46.10152260
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   54.13693164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe204
_cell_volume   5798.1893551
_cell_formula_units_Z   204
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  0.143992  0.936739  0.304756  1
  Fe  Fe2  1  0.810658  0.936739  0.304756  1
  Fe  Fe3  1  0.211568  0.465841  0.292699  1
  Fe  Fe4  1  0.477325  0.936739  0.304756  1
  Fe  Fe5  1  0.878234  0.465841  0.292699  1
  Fe  Fe6  1  0.544901  0.465841  0.292699  1
  Fe  Fe7  1  0.289558  0.202087  0.299008  1
  Fe  Fe8  1  0.956225  0.202087  0.299008  1
  Fe  Fe9  1  0.356867  0.726358  0.287073  1
  Fe  Fe10  1  0.622892  0.202087  0.299008  1
  Fe  Fe11  1  0.023533  0.726358  0.287073  1
  Fe  Fe12  1  0.690200  0.726358  0.287073  1
  Fe  Fe13  1  0.005685  0.879110  0.329742  1
  Fe  Fe14  1  0.672352  0.879110  0.329742  1
  Fe  Fe15  1  0.074450  0.407868  0.316933  1
  Fe  Fe16  1  0.339019  0.879110  0.329742  1
  Fe  Fe17  1  0.741117  0.407868  0.316933  1
  Fe  Fe18  1  0.407783  0.407868  0.316933  1
  Fe  Fe19  1  0.151835  0.143325  0.323344  1
  Fe  Fe20  1  0.818502  0.143325  0.323344  1
  Fe  Fe21  1  0.218615  0.672045  0.310881  1
  Fe  Fe22  1  0.485169  0.143325  0.323344  1
  Fe  Fe23  1  0.885281  0.672045  0.310881  1
  Fe  Fe24  1  0.551948  0.672045  0.310881  1
  Fe  Fe25  1  0.868381  0.820393  0.355349  1
  Fe  Fe26  1  0.535047  0.820393  0.355349  1
  Fe  Fe27  1  0.937452  0.349289  0.342831  1
  Fe  Fe28  1  0.201714  0.820393  0.355349  1
  Fe  Fe29  1  0.604119  0.349289  0.342831  1
  Fe  Fe30  1  0.270785  0.349289  0.342831  1
  Fe  Fe31  1  0.014428  0.084725  0.349087  1
  Fe  Fe32  1  0.681095  0.084725  0.349087  1
  Fe  Fe33  1  0.082170  0.613365  0.336721  1
  Fe  Fe34  1  0.347761  0.084725  0.349087  1
  Fe  Fe35  1  0.748836  0.613365  0.336721  1
  Fe  Fe36  1  0.415503  0.613365  0.336721  1
  Fe  Fe37  1  0.730576  0.762792  0.381177  1
  Fe  Fe38  1  0.397243  0.762792  0.381177  1
  Fe  Fe39  1  0.799753  0.291371  0.368212  1
  Fe  Fe40  1  0.063910  0.762792  0.381177  1
  Fe  Fe41  1  0.466420  0.291371  0.368212  1
  Fe  Fe42  1  0.133086  0.291371  0.368212  1
  Fe  Fe43  1  0.876508  0.027058  0.374659  1
  Fe  Fe44  1  0.543175  0.027058  0.374659  1
  Fe  Fe45  1  0.945000  0.555554  0.361977  1
  Fe  Fe46  1  0.209842  0.027058  0.374659  1
  Fe  Fe47  1  0.611667  0.555554  0.361977  1
  Fe  Fe48  1  0.278334  0.555554  0.361977  1
  Fe  Fe49  1  0.593005  0.704549  0.406853  1
  Fe  Fe50  1  0.259672  0.704549  0.406853  1
  Fe  Fe51  1  0.662054  0.233337  0.394094  1
  Fe  Fe52  1  0.926338  0.704549  0.406853  1
  Fe  Fe53  1  0.328721  0.233337  0.394094  1
  Fe  Fe54  1  0.995388  0.233337  0.394094  1
  Fe  Fe55  1  0.738980  0.968927  0.400459  1
  Fe  Fe56  1  0.405647  0.968927  0.400459  1
  Fe  Fe57  1  0.807558  0.497697  0.387824  1
  Fe  Fe58  1  0.072313  0.968927  0.400459  1
  Fe  Fe59  1  0.474225  0.497697  0.387824  1
  Fe  Fe60  1  0.140891  0.497697  0.387824  1
  Fe  Fe61  1  0.455338  0.646647  0.432613  1
  Fe  Fe62  1  0.122004  0.646647  0.432613  1
  Fe  Fe63  1  0.524294  0.175485  0.419721  1
  Fe  Fe64  1  0.788671  0.646647  0.432613  1
  Fe  Fe65  1  0.190961  0.175485  0.419721  1
  Fe  Fe66  1  0.857628  0.175485  0.419721  1
  Fe  Fe67  1  0.601194  0.911107  0.426166  1
  Fe  Fe68  1  0.267861  0.911107  0.426166  1
  Fe  Fe69  1  0.670043  0.439788  0.413372  1
  Fe  Fe70  1  0.934528  0.911107  0.426166  1
  Fe  Fe71  1  0.336710  0.439788  0.413372  1
  Fe  Fe72  1  0.003377  0.439788  0.413372  1
  Fe  Fe73  1  0.317693  0.588617  0.458300  1
  Fe  Fe74  1  0.984360  0.588617  0.458300  1
  Fe  Fe75  1  0.386600  0.117504  0.445480  1
  Fe  Fe76  1  0.651027  0.588617  0.458300  1
  Fe  Fe77  1  0.053267  0.117504  0.445480  1
  Fe  Fe78  1  0.719933  0.117504  0.445480  1
  Fe  Fe79  1  0.463567  0.853065  0.451890  1
  Fe  Fe80  1  0.130234  0.853065  0.451890  1
  Fe  Fe81  1  0.532403  0.381895  0.439119  1
  Fe  Fe82  1  0.796901  0.853065  0.451890  1
  Fe  Fe83  1  0.199069  0.381895  0.439119  1
  Fe  Fe84  1  0.865736  0.381895  0.439119  1
  Fe  Fe85  1  0.180016  0.530682  0.484031  1
  Fe  Fe86  1  0.846683  0.530682  0.484031  1
  Fe  Fe87  1  0.248899  0.059590  0.471175  1
  Fe  Fe88  1  0.513349  0.530682  0.484031  1
  Fe  Fe89  1  0.915565  0.059590  0.471175  1
  Fe  Fe90  1  0.582232  0.059590  0.471175  1
  Fe  Fe91  1  0.325856  0.795135  0.477611  1
  Fe  Fe92  1  0.992522  0.795135  0.477611  1
  Fe  Fe93  1  0.394736  0.323986  0.464778  1
  Fe  Fe94  1  0.659189  0.795135  0.477611  1
  Fe  Fe95  1  0.061403  0.323986  0.464778  1
  Fe  Fe96  1  0.728069  0.323986  0.464778  1
  Fe  Fe97  1  0.042335  0.472735  0.509719  1
  Fe  Fe98  1  0.709002  0.472735  0.509719  1
  Fe  Fe99  1  0.111208  1.001628  0.496901  1
  Fe  Fe100  1  0.375669  0.472735  0.509719  1
  Fe  Fe101  1  0.777875  1.001628  0.496901  1
  Fe  Fe102  1  0.444542  1.001628  0.496901  1
  Fe  Fe103  1  0.188184  0.737168  0.503321  1
  Fe  Fe104  1  0.854850  0.737168  0.503321  1
  Fe  Fe105  1  0.257057  0.266061  0.490503  1
  Fe  Fe106  1  0.521517  0.737168  0.503321  1
  Fe  Fe107  1  0.923723  0.266061  0.490503  1
  Fe  Fe108  1  0.590390  0.266061  0.490503  1
  Fe  Fe109  1  0.904656  0.414810  0.535445  1
  Fe  Fe110  1  0.571323  0.414810  0.535445  1
  Fe  Fe111  1  0.973536  0.943660  0.522612  1
  Fe  Fe112  1  0.237989  0.414810  0.535445  1
  Fe  Fe113  1  0.640203  0.943660  0.522612  1
  Fe  Fe114  1  0.306869  0.943660  0.522612  1
  Fe  Fe115  1  0.050493  0.679206  0.529047  1
  Fe  Fe116  1  0.717160  0.679206  0.529047  1
  Fe  Fe117  1  0.119376  0.208113  0.516192  1
  Fe  Fe118  1  0.383827  0.679206  0.529047  1
  Fe  Fe119  1  0.786042  0.208113  0.516192  1
  Fe  Fe120  1  0.452709  0.208113  0.516192  1
  Fe  Fe121  1  0.766989  0.356900  0.561103  1
  Fe  Fe122  1  0.433656  0.356900  0.561103  1
  Fe  Fe123  1  0.835824  0.885731  0.548332  1
  Fe  Fe124  1  0.100323  0.356900  0.561103  1
  Fe  Fe125  1  0.502491  0.885731  0.548332  1
  Fe  Fe126  1  0.169158  0.885731  0.548332  1
  Fe  Fe127  1  0.912792  0.621292  0.554742  1
  Fe  Fe128  1  0.579459  0.621292  0.554742  1
  Fe  Fe129  1  0.981699  0.150178  0.541923  1
  Fe  Fe130  1  0.246125  0.621292  0.554742  1
  Fe  Fe131  1  0.648365  0.150178  0.541923  1
  Fe  Fe132  1  0.315032  0.150178  0.541923  1
  Fe  Fe133  1  0.629349  0.299008  0.586851  1
  Fe  Fe134  1  0.296015  0.299008  0.586851  1
  Fe  Fe135  1  0.698198  0.827689  0.574057  1
  Fe  Fe136  1  0.962682  0.299008  0.586851  1
  Fe  Fe137  1  0.364864  0.827689  0.574057  1
  Fe  Fe138  1  0.031531  0.827689  0.574057  1
  Fe  Fe139  1  0.775098  0.563311  0.580501  1
  Fe  Fe140  1  0.441764  0.563311  0.580501  1
  Fe  Fe141  1  0.844054  0.092149  0.567609  1
  Fe  Fe142  1  0.108431  0.563311  0.580501  1
  Fe  Fe143  1  0.510721  0.092149  0.567609  1
  Fe  Fe144  1  0.177387  0.092149  0.567609  1
  Fe  Fe145  1  0.491834  0.241098  0.612399  1
  Fe  Fe146  1  0.158500  0.241098  0.612399  1
  Fe  Fe147  1  0.560412  0.769868  0.599763  1
  Fe  Fe148  1  0.825167  0.241098  0.612399  1
  Fe  Fe149  1  0.227079  0.769868  0.599763  1
  Fe  Fe150  1  0.893745  0.769868  0.599763  1
  Fe  Fe151  1  0.637338  0.505459  0.606129  1
  Fe  Fe152  1  0.304004  0.505459  0.606129  1
  Fe  Fe153  1  0.706387  0.034246  0.593369  1
  Fe  Fe154  1  0.970671  0.505459  0.606129  1
  Fe  Fe155  1  0.373054  0.034246  0.593369  1
  Fe  Fe156  1  0.039720  0.034246  0.593369  1
  Fe  Fe157  1  0.354392  0.183242  0.638245  1
  Fe  Fe158  1  0.021058  0.183242  0.638245  1
  Fe  Fe159  1  0.422884  0.711738  0.625563  1
  Fe  Fe160  1  0.687725  0.183242  0.638245  1
  Fe  Fe161  1  0.089550  0.711738  0.625563  1
  Fe  Fe162  1  0.756217  0.711738  0.625563  1
  Fe  Fe163  1  0.499639  0.447425  0.632010  1
  Fe  Fe164  1  0.166306  0.447425  0.632010  1
  Fe  Fe165  1  0.568816  0.976004  0.619046  1
  Fe  Fe166  1  0.832972  0.447425  0.632010  1
  Fe  Fe167  1  0.235482  0.976004  0.619046  1
  Fe  Fe168  1  0.902149  0.976004  0.619046  1
  Fe  Fe169  1  0.217222  0.125431  0.663501  1
  Fe  Fe170  1  0.883889  0.125431  0.663501  1
  Fe  Fe171  1  0.284964  0.654071  0.651136  1
  Fe  Fe172  1  0.550556  0.125431  0.663501  1
  Fe  Fe173  1  0.951631  0.654071  0.651136  1
  Fe  Fe174  1  0.618297  0.654071  0.651136  1
  Fe  Fe175  1  0.361940  0.389507  0.657392  1
  Fe  Fe176  1  0.028607  0.389507  0.657392  1
  Fe  Fe177  1  0.431011  0.918403  0.644873  1
  Fe  Fe178  1  0.695273  0.389507  0.657392  1
  Fe  Fe179  1  0.097678  0.918403  0.644873  1
  Fe  Fe180  1  0.764345  0.918403  0.644873  1
  Fe  Fe181  1  0.080777  0.066751  0.689341  1
  Fe  Fe182  1  0.747444  0.066751  0.689341  1
  Fe  Fe183  1  0.147557  0.595471  0.676879  1
  Fe  Fe184  1  0.414111  0.066751  0.689341  1
  Fe  Fe185  1  0.814223  0.595471  0.676879  1
  Fe  Fe186  1  0.480890  0.595471  0.676879  1
  Fe  Fe187  1  0.224942  0.330928  0.683289  1
  Fe  Fe188  1  0.891609  0.330928  0.683289  1
  Fe  Fe189  1  0.293706  0.859686  0.670481  1
  Fe  Fe190  1  0.558275  0.330928  0.683289  1
  Fe  Fe191  1  0.960373  0.859686  0.670481  1
  Fe  Fe192  1  0.627040  0.859686  0.670481  1
  Fe  Fe193  1  0.942525  0.012438  0.713149  1
  Fe  Fe194  1  0.609192  0.012438  0.713149  1
  Fe  Fe195  1  0.009834  0.536709  0.701214  1
  Fe  Fe196  1  0.275858  0.012438  0.713149  1
  Fe  Fe197  1  0.676500  0.536709  0.701214  1
  Fe  Fe198  1  0.343167  0.536709  0.701214  1
  Fe  Fe199  1  0.087824  0.272955  0.707523  1
  Fe  Fe200  1  0.754491  0.272955  0.707523  1
  Fe  Fe201  1  0.155400  0.802057  0.695466  1
  Fe  Fe202  1  0.421158  0.272955  0.707523  1
  Fe  Fe203  1  0.822067  0.802057  0.695466  1
  Fe  Fe204  1  0.488733  0.802057  0.695466  1
