# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28581693
_cell_length_b   13.12914842
_cell_length_c   46.95629052
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5833.02443166
_cell_formula_units_Z   216
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  0.492161  0.253541  0.303727  1
  Fe  Fe2  1  0.994400  0.255430  0.302930  1
  Fe  Fe3  1  0.557299  0.641729  0.297314  1
  Fe  Fe4  1  0.427591  0.925107  0.340381  1
  Fe  Fe5  1  0.056133  0.644234  0.297172  1
  Fe  Fe6  1  0.925768  0.929453  0.338884  1
  Fe  Fe7  1  0.230838  0.068283  0.314695  1
  Fe  Fe8  1  0.718743  0.072514  0.316523  1
  Fe  Fe9  1  0.229301  0.449011  0.300921  1
  Fe  Fe10  1  0.363865  0.839606  0.298386  1
  Fe  Fe11  1  0.730276  0.445828  0.300637  1
  Fe  Fe12  1  0.860174  0.841390  0.297930  1
  Fe  Fe13  1  0.477432  0.067968  0.314805  1
  Fe  Fe14  1  0.983837  0.074951  0.317049  1
  Fe  Fe15  1  0.481003  0.447031  0.300526  1
  Fe  Fe16  1  0.612577  0.840056  0.298445  1
  Fe  Fe17  1  0.979591  0.449606  0.300961  1
  Fe  Fe18  1  0.110129  0.845152  0.297898  1
  Fe  Fe19  1  0.242501  0.254368  0.304089  1
  Fe  Fe20  1  0.749707  0.244740  0.301691  1
  Fe  Fe21  1  0.306840  0.642930  0.297105  1
  Fe  Fe22  1  0.178686  0.925962  0.340300  1
  Fe  Fe23  1  0.805449  0.643041  0.297324  1
  Fe  Fe24  1  0.888608  0.009937  0.279189  1
  Fe  Fe25  1  0.305096  0.165741  0.353874  1
  Fe  Fe26  1  0.803116  0.167146  0.354154  1
  Fe  Fe27  1  0.298576  0.545881  0.340967  1
  Fe  Fe28  1  0.153164  0.824927  0.381417  1
  Fe  Fe29  1  0.798412  0.544701  0.341112  1
  Fe  Fe30  1  0.653910  0.823447  0.381677  1
  Fe  Fe31  1  1.001695  0.021505  0.378166  1
  Fe  Fe32  1  0.501245  0.020190  0.378364  1
  Fe  Fe33  1  0.086494  0.351511  0.343929  1
  Fe  Fe34  1  0.092742  0.737077  0.338878  1
  Fe  Fe35  1  0.590239  0.347197  0.342880  1
  Fe  Fe36  1  0.593273  0.733645  0.339429  1
  Fe  Fe37  1  0.252507  0.020653  0.378317  1
  Fe  Fe38  1  0.751422  0.021080  0.378228  1
  Fe  Fe39  1  0.336870  0.350974  0.343871  1
  Fe  Fe40  1  0.342785  0.734224  0.339271  1
  Fe  Fe41  1  0.838025  0.348514  0.343404  1
  Fe  Fe42  1  0.843983  0.735067  0.339167  1
  Fe  Fe43  1  0.057997  0.168231  0.354500  1
  Fe  Fe44  1  0.550546  0.166834  0.354598  1
  Fe  Fe45  1  0.048383  0.546638  0.341176  1
  Fe  Fe46  1  0.904504  0.825455  0.381078  1
  Fe  Fe47  1  0.548873  0.543931  0.341026  1
  Fe  Fe48  1  0.676353  0.925260  0.340442  1
  Fe  Fe49  1  0.079877  0.113547  0.417140  1
  Fe  Fe50  1  0.579141  0.113332  0.417156  1
  Fe  Fe51  1  0.177148  0.444580  0.384078  1
  Fe  Fe52  1  0.009609  0.730421  0.424545  1
  Fe  Fe53  1  0.678044  0.442829  0.383883  1
  Fe  Fe54  1  0.509921  0.729828  0.424854  1
  Fe  Fe55  1  0.735116  0.921344  0.420941  1
  Fe  Fe56  1  0.234832  0.921378  0.421019  1
  Fe  Fe57  1  0.883836  0.258939  0.393341  1
  Fe  Fe58  1  0.907666  0.633995  0.384327  1
  Fe  Fe59  1  0.382203  0.259284  0.393543  1
  Fe  Fe60  1  0.408836  0.632719  0.384191  1
  Fe  Fe61  1  0.984860  0.921694  0.420921  1
  Fe  Fe62  1  0.484973  0.921117  0.421114  1
  Fe  Fe63  1  0.134441  0.259552  0.393577  1
  Fe  Fe64  1  0.158604  0.634053  0.383973  1
  Fe  Fe65  1  0.632958  0.258962  0.393382  1
  Fe  Fe66  1  0.658169  0.632481  0.384405  1
  Fe  Fe67  1  0.829396  0.113593  0.417097  1
  Fe  Fe68  1  0.329627  0.113212  0.417217  1
  Fe  Fe69  1  0.927222  0.444182  0.384117  1
  Fe  Fe70  1  0.759949  0.730175  0.424862  1
  Fe  Fe71  1  0.428462  0.442859  0.383613  1
  Fe  Fe72  1  0.403753  0.823596  0.381646  1
  Fe  Fe73  1  0.816716  0.016222  0.460789  1
  Fe  Fe74  1  0.316706  0.016150  0.460878  1
  Fe  Fe75  1  0.963798  0.349738  0.432440  1
  Fe  Fe76  1  0.875213  0.634237  0.467422  1
  Fe  Fe77  1  0.463610  0.349866  0.432384  1
  Fe  Fe78  1  0.375034  0.634186  0.467338  1
  Fe  Fe79  1  0.595425  0.825599  0.464381  1
  Fe  Fe80  1  0.095296  0.825627  0.464242  1
  Fe  Fe81  1  0.656821  0.205366  0.456134  1
  Fe  Fe82  1  0.787339  0.537919  0.426866  1
  Fe  Fe83  1  0.157056  0.205377  0.456221  1
  Fe  Fe84  1  0.287268  0.537851  0.426524  1
  Fe  Fe85  1  0.845478  0.825647  0.464268  1
  Fe  Fe86  1  0.345262  0.825594  0.464334  1
  Fe  Fe87  1  0.907007  0.205312  0.456150  1
  Fe  Fe88  1  0.037157  0.538296  0.426776  1
  Fe  Fe89  1  0.406954  0.205370  0.456202  1
  Fe  Fe90  1  0.537333  0.537569  0.426699  1
  Fe  Fe91  1  0.566831  0.016116  0.460841  1
  Fe  Fe92  1  0.066706  0.016211  0.460810  1
  Fe  Fe93  1  0.713909  0.349627  0.432399  1
  Fe  Fe94  1  0.625155  0.634155  0.467448  1
  Fe  Fe95  1  0.213620  0.350138  0.432565  1
  Fe  Fe96  1  0.259802  0.730022  0.424651  1
  Fe  Fe97  1  0.680539  0.920523  0.504170  1
  Fe  Fe98  1  0.180383  0.920589  0.504160  1
  Fe  Fe99  1  0.727868  0.299110  0.494437  1
  Fe  Fe100  1  0.613205  0.535868  0.510148  1
  Fe  Fe101  1  0.228081  0.299274  0.494466  1
  Fe  Fe102  1  0.113298  0.535987  0.510089  1
  Fe  Fe103  1  0.458243  0.728807  0.507221  1
  Fe  Fe104  1  0.958300  0.728818  0.507180  1
  Fe  Fe105  1  0.401363  0.112345  0.501375  1
  Fe  Fe106  1  0.534409  0.443830  0.471031  1
  Fe  Fe107  1  0.901403  0.112370  0.501357  1
  Fe  Fe108  1  0.034277  0.443873  0.471046  1
  Fe  Fe109  1  0.708392  0.728759  0.507235  1
  Fe  Fe110  1  0.208135  0.728878  0.507181  1
  Fe  Fe111  1  0.651412  0.112329  0.501349  1
  Fe  Fe112  1  0.784320  0.443732  0.471066  1
  Fe  Fe113  1  0.151364  0.112405  0.501396  1
  Fe  Fe114  1  0.284478  0.444079  0.471017  1
  Fe  Fe115  1  0.430445  0.920564  0.504193  1
  Fe  Fe116  1  0.930473  0.920559  0.504134  1
  Fe  Fe117  1  0.477938  0.299244  0.494430  1
  Fe  Fe118  1  0.363228  0.536037  0.510118  1
  Fe  Fe119  1  0.977930  0.299152  0.494458  1
  Fe  Fe120  1  0.125039  0.634279  0.467262  1
  Fe  Fe121  1  0.543301  0.822705  0.547221  1
  Fe  Fe122  1  0.043050  0.823019  0.547255  1
  Fe  Fe123  1  0.504528  0.209736  0.543743  1
  Fe  Fe124  1  0.393623  0.477540  0.571391  1
  Fe  Fe125  1  0.004788  0.210009  0.543872  1
  Fe  Fe126  1  0.894400  0.476861  0.571387  1
  Fe  Fe127  1  0.194758  0.627408  0.549315  1
  Fe  Fe128  1  0.695252  0.627042  0.549337  1
  Fe  Fe129  1  0.272336  0.016418  0.544550  1
  Fe  Fe130  1  0.309313  0.389093  0.533070  1
  Fe  Fe131  1  0.772482  0.016263  0.544523  1
  Fe  Fe132  1  0.809263  0.388874  0.533102  1
  Fe  Fe133  1  0.444901  0.627372  0.549332  1
  Fe  Fe134  1  0.945038  0.627126  0.549313  1
  Fe  Fe135  1  0.522288  0.016292  0.544548  1
  Fe  Fe136  1  0.559237  0.388980  0.533088  1
  Fe  Fe137  1  0.022435  0.016444  0.544513  1
  Fe  Fe138  1  0.059455  0.388945  0.533070  1
  Fe  Fe139  1  0.293190  0.822942  0.547235  1
  Fe  Fe140  1  0.793339  0.822811  0.547254  1
  Fe  Fe141  1  0.254707  0.209888  0.543837  1
  Fe  Fe142  1  0.144025  0.477262  0.571388  1
  Fe  Fe143  1  0.754875  0.209738  0.543828  1
  Fe  Fe144  1  0.863285  0.535797  0.510133  1
  Fe  Fe145  1  0.276866  0.716132  0.588808  1
  Fe  Fe146  1  0.777758  0.715307  0.588863  1
  Fe  Fe147  1  0.379980  0.112942  0.585732  1
  Fe  Fe148  1  0.185567  0.397770  0.627957  1
  Fe  Fe149  1  0.880866  0.112783  0.585691  1
  Fe  Fe150  1  0.683094  0.399387  0.627380  1
  Fe  Fe151  1  0.979408  0.559740  0.609853  1
  Fe  Fe152  1  0.478056  0.561519  0.609740  1
  Fe  Fe153  1  0.127820  0.915086  0.587466  1
  Fe  Fe154  1  0.102757  0.308745  0.587355  1
  Fe  Fe155  1  0.627742  0.914168  0.587389  1
  Fe  Fe156  1  0.602418  0.308313  0.587001  1
  Fe  Fe157  1  0.228534  0.560776  0.609841  1
  Fe  Fe158  1  0.730401  0.559587  0.609842  1
  Fe  Fe159  1  0.377870  0.914524  0.587417  1
  Fe  Fe160  1  0.352458  0.308600  0.587188  1
  Fe  Fe161  1  0.877967  0.915097  0.587566  1
  Fe  Fe162  1  0.852992  0.308632  0.587364  1
  Fe  Fe163  1  0.026955  0.715701  0.588845  1
  Fe  Fe164  1  0.528033  0.715527  0.588835  1
  Fe  Fe165  1  0.130439  0.113073  0.585704  1
  Fe  Fe166  1  0.937485  0.396304  0.628304  1
  Fe  Fe167  1  0.630036  0.112653  0.585585  1
  Fe  Fe168  1  0.643894  0.477302  0.571410  1
  Fe  Fe169  1  0.062966  0.643729  0.648615  1
  Fe  Fe170  1  0.564170  0.643116  0.648511  1
  Fe  Fe171  1  0.193329  0.998428  0.629163  1
  Fe  Fe172  1  0.058912  0.284479  0.670179  1
  Fe  Fe173  1  0.693242  0.997489  0.628961  1
  Fe  Fe174  1  0.557148  0.287698  0.668357  1
  Fe  Fe175  1  0.769854  0.483713  0.667943  1
  Fe  Fe176  1  0.269118  0.485564  0.667900  1
  Fe  Fe177  1  0.858574  0.801726  0.628810  1
  Fe  Fe178  1  0.987172  0.195518  0.628615  1
  Fe  Fe179  1  0.358953  0.801950  0.628707  1
  Fe  Fe180  1  0.485746  0.196075  0.628249  1
  Fe  Fe181  1  0.020181  0.483769  0.667872  1
  Fe  Fe182  1  0.518545  0.485232  0.667795  1
  Fe  Fe183  1  0.107979  0.802240  0.628695  1
  Fe  Fe184  1  0.235619  0.196346  0.628546  1
  Fe  Fe185  1  0.609034  0.801445  0.628769  1
  Fe  Fe186  1  0.735185  0.195671  0.627976  1
  Fe  Fe187  1  0.813931  0.642807  0.648596  1
  Fe  Fe188  1  0.313014  0.644283  0.648520  1
  Fe  Fe189  1  0.943410  0.998886  0.629477  1
  Fe  Fe190  1  0.801821  0.288854  0.667428  1
  Fe  Fe191  1  0.443497  0.997824  0.629059  1
  Fe  Fe192  1  0.434870  0.398561  0.627658  1
  Fe  Fe193  1  0.862042  0.562732  0.708188  1
  Fe  Fe194  1  0.360564  0.567383  0.708193  1
  Fe  Fe195  1  0.929311  0.889435  0.669664  1
  Fe  Fe196  1  0.794111  0.185882  0.709739  1
  Fe  Fe197  1  0.430277  0.889145  0.669515  1
  Fe  Fe198  1  0.297751  0.187025  0.710349  1
  Fe  Fe199  1  0.624481  0.376378  0.709703  1
  Fe  Fe200  1  0.130231  0.380348  0.709831  1
  Fe  Fe201  1  0.649404  0.722682  0.687553  1
  Fe  Fe202  1  0.727064  0.090331  0.670599  1
  Fe  Fe203  1  0.148247  0.724861  0.687360  1
  Fe  Fe204  1  0.230056  0.089691  0.671048  1
  Fe  Fe205  1  0.881733  0.368205  0.708997  1
  Fe  Fe206  1  0.376930  0.376844  0.709749  1
  Fe  Fe207  1  0.897705  0.722935  0.687589  1
  Fe  Fe208  1  0.978339  0.092319  0.671600  1
  Fe  Fe209  1  0.399643  0.723437  0.687450  1
  Fe  Fe210  1  0.478001  0.090430  0.670874  1
  Fe  Fe211  1  0.612679  0.564838  0.708178  1
  Fe  Fe212  1  0.110486  0.569231  0.708230  1
  Fe  Fe213  1  0.679665  0.889027  0.669537  1
  Fe  Fe214  1  0.546540  0.185159  0.710453  1
  Fe  Fe215  1  0.180671  0.888867  0.669309  1
  Fe  Fe216  1  0.309627  0.287785  0.668430  1
