# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.57175096
_cell_length_b   11.27279733
_cell_length_c   50.00257970
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6489.94155291
_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  0.902923  0.238247  0.334978  1
  Fe  Fe2  1  0.361251  0.040421  0.292477  1
  Fe  Fe3  1  0.222911  0.419585  0.292921  1
  Fe  Fe4  1  0.693461  0.704627  0.292387  1
  Fe  Fe5  1  0.568225  0.086747  0.291942  1
  Fe  Fe6  1  0.567768  0.329376  0.314356  1
  Fe  Fe7  1  0.900286  0.753662  0.291756  1
  Fe  Fe8  1  0.900124  0.998459  0.313825  1
  Fe  Fe9  1  0.234212  0.662195  0.311606  1
  Fe  Fe10  1  0.061483  0.584815  0.292251  1
  Fe  Fe11  1  0.401308  0.255459  0.291758  1
  Fe  Fe12  1  0.400858  0.494236  0.311704  1
  Fe  Fe13  1  0.734815  0.920211  0.291844  1
  Fe  Fe14  1  0.732976  0.163601  0.314016  1
  Fe  Fe15  1  0.857546  0.537463  0.292170  1
  Fe  Fe16  1  0.065606  0.830631  0.314008  1
  Fe  Fe17  1  0.193983  0.204410  0.292568  1
  Fe  Fe18  1  0.527817  0.872890  0.292480  1
  Fe  Fe19  1  0.950024  0.446008  0.332051  1
  Fe  Fe20  1  0.280717  0.117696  0.333856  1
  Fe  Fe21  1  0.157225  0.496628  0.336290  1
  Fe  Fe22  1  0.614003  0.783583  0.333837  1
  Fe  Fe23  1  0.627285  0.270750  0.270008  1
  Fe  Fe24  1  0.644078  0.494670  0.291050  1
  Fe  Fe25  1  0.959835  0.938716  0.269454  1
  Fe  Fe26  1  0.978992  0.167641  0.291552  1
  Fe  Fe27  1  0.311372  0.833449  0.291103  1
  Fe  Fe28  1  0.111970  0.285577  0.333211  1
  Fe  Fe29  1  0.447415  0.950607  0.333869  1
  Fe  Fe30  1  0.321271  0.327441  0.335082  1
  Fe  Fe31  1  0.780250  0.616740  0.333662  1
  Fe  Fe32  1  0.794145  0.105294  0.269606  1
  Fe  Fe33  1  0.811544  0.328264  0.291266  1
  Fe  Fe34  1  0.124231  0.770036  0.269961  1
  Fe  Fe35  1  0.143517  0.996148  0.291084  1
  Fe  Fe36  1  0.478982  0.666040  0.291338  1
  Fe  Fe37  1  0.752531  0.149859  0.400147  1
  Fe  Fe38  1  0.238603  0.908191  0.333898  1
  Fe  Fe39  1  0.201595  0.195149  0.374992  1
  Fe  Fe40  1  0.570929  0.574399  0.333856  1
  Fe  Fe41  1  0.535602  0.860579  0.375228  1
  Fe  Fe42  1  0.412892  0.237460  0.378982  1
  Fe  Fe43  1  0.870192  0.525688  0.374415  1
  Fe  Fe44  1  0.746263  0.903062  0.379017  1
  Fe  Fe45  1  0.080195  0.571544  0.379284  1
  Fe  Fe46  1  0.035482  0.361293  0.375025  1
  Fe  Fe47  1  0.368917  0.027627  0.375253  1
  Fe  Fe48  1  0.247036  0.404602  0.378957  1
  Fe  Fe49  1  0.702606  0.693566  0.375157  1
  Fe  Fe50  1  0.579542  0.070347  0.378997  1
  Fe  Fe51  1  0.738935  0.407766  0.334126  1
  Fe  Fe52  1  0.913287  0.736467  0.378875  1
  Fe  Fe53  1  0.072235  0.074682  0.334170  1
  Fe  Fe54  1  0.404297  0.741396  0.333779  1
  Fe  Fe55  1  0.828740  0.318213  0.377006  1
  Fe  Fe56  1  0.162468  0.985056  0.376746  1
  Fe  Fe57  1  0.129256  0.275999  0.416624  1
  Fe  Fe58  1  0.495966  0.651664  0.376751  1
  Fe  Fe59  1  0.487852  0.160108  0.335190  1
  Fe  Fe60  1  0.490780  0.406359  0.356653  1
  Fe  Fe61  1  0.821389  0.826677  0.335052  1
  Fe  Fe62  1  0.823885  0.071146  0.356983  1
  Fe  Fe63  1  0.159099  0.738507  0.355941  1
  Fe  Fe64  1  0.995727  0.151515  0.376958  1
  Fe  Fe65  1  0.328958  0.818243  0.376651  1
  Fe  Fe66  1  0.295665  0.109298  0.416618  1
  Fe  Fe67  1  0.662482  0.484842  0.376798  1
  Fe  Fe68  1  0.654791  0.993200  0.335176  1
  Fe  Fe69  1  0.657531  0.239081  0.356898  1
  Fe  Fe70  1  0.987541  0.659018  0.335163  1
  Fe  Fe71  1  0.990941  0.905779  0.356746  1
  Fe  Fe72  1  0.327062  0.572479  0.355962  1
  Fe  Fe73  1  0.634917  0.056688  0.470912  1
  Fe  Fe74  1  0.086577  0.816467  0.399729  1
  Fe  Fe75  1  0.091062  0.065515  0.419715  1
  Fe  Fe76  1  0.419765  0.483602  0.400059  1
  Fe  Fe77  1  0.424671  0.732027  0.419755  1
  Fe  Fe78  1  0.394899  0.030986  0.458284  1
  Fe  Fe79  1  0.757809  0.398770  0.419785  1
  Fe  Fe80  1  0.728820  0.697256  0.458205  1
  Fe  Fe81  1  0.061572  0.364533  0.458271  1
  Fe  Fe82  1  0.924358  0.232292  0.419782  1
  Fe  Fe83  1  0.257769  0.898743  0.419678  1
  Fe  Fe84  1  0.228169  0.197783  0.458284  1
  Fe  Fe85  1  0.591505  0.565315  0.419777  1
  Fe  Fe86  1  0.561878  0.864093  0.458311  1
  Fe  Fe87  1  0.585898  0.316852  0.400093  1
  Fe  Fe88  1  0.895130  0.531043  0.458274  1
  Fe  Fe89  1  0.919374  0.983148  0.400055  1
  Fe  Fe90  1  0.253758  0.649961  0.399800  1
  Fe  Fe91  1  0.691072  0.228810  0.444358  1
  Fe  Fe92  1  0.024721  0.895357  0.444198  1
  Fe  Fe93  1  0.025689  0.153288  0.462833  1
  Fe  Fe94  1  0.358181  0.562210  0.444371  1
  Fe  Fe95  1  0.462611  0.942150  0.416695  1
  Fe  Fe96  1  0.351623  0.315601  0.424585  1
  Fe  Fe97  1  0.796923  0.608211  0.416395  1
  Fe  Fe98  1  0.684712  0.981784  0.424545  1
  Fe  Fe99  1  0.019062  0.649190  0.424704  1
  Fe  Fe100  1  0.857808  0.062071  0.444299  1
  Fe  Fe101  1  0.191800  0.728829  0.444267  1
  Fe  Fe102  1  0.192441  0.986503  0.462822  1
  Fe  Fe103  1  0.524621  0.395522  0.444382  1
  Fe  Fe104  1  0.629595  0.775283  0.416667  1
  Fe  Fe105  1  0.517957  0.148676  0.424537  1
  Fe  Fe106  1  0.962753  0.442671  0.416586  1
  Fe  Fe107  1  0.851767  0.814929  0.424452  1
  Fe  Fe108  1  0.185334  0.482364  0.424537  1
  Fe  Fe109  1  0.587887  0.913382  0.540751  1
  Fe  Fe110  1  0.968424  0.723475  0.470929  1
  Fe  Fe111  1  0.970484  0.978714  0.488327  1
  Fe  Fe112  1  0.301674  0.390110  0.470950  1
  Fe  Fe113  1  0.303870  0.645533  0.488447  1
  Fe  Fe114  1  0.294263  0.919510  0.505732  1
  Fe  Fe115  1  0.637176  0.312075  0.488439  1
  Fe  Fe116  1  0.627913  0.586061  0.505799  1
  Fe  Fe117  1  0.960871  0.253119  0.505747  1
  Fe  Fe118  1  0.803829  0.145374  0.488380  1
  Fe  Fe119  1  0.137202  0.812144  0.488371  1
  Fe  Fe120  1  0.127453  0.086353  0.505699  1
  Fe  Fe121  1  0.470520  0.478806  0.488460  1
  Fe  Fe122  1  0.461213  0.752669  0.505794  1
  Fe  Fe123  1  0.468279  0.223387  0.470935  1
  Fe  Fe124  1  0.794396  0.419648  0.505789  1
  Fe  Fe125  1  0.801690  0.889922  0.470854  1
  Fe  Fe126  1  0.135151  0.556796  0.470926  1
  Fe  Fe127  1  0.582862  0.146172  0.516535  1
  Fe  Fe128  1  0.916076  0.813195  0.516486  1
  Fe  Fe129  1  0.928220  0.055366  0.532917  1
  Fe  Fe130  1  0.249282  0.479773  0.516551  1
  Fe  Fe131  1  0.359360  0.819779  0.462892  1
  Fe  Fe132  1  0.326316  0.136905  0.499459  1
  Fe  Fe133  1  0.692660  0.486444  0.462886  1
  Fe  Fe134  1  0.660227  0.803118  0.499490  1
  Fe  Fe135  1  0.993095  0.470444  0.499501  1
  Fe  Fe136  1  0.749527  0.979627  0.516491  1
  Fe  Fe137  1  0.082635  0.646560  0.516517  1
  Fe  Fe138  1  0.094556  0.888790  0.532941  1
  Fe  Fe139  1  0.416064  0.312943  0.516547  1
  Fe  Fe140  1  0.526142  0.653036  0.462906  1
  Fe  Fe141  1  0.493274  0.969943  0.499482  1
  Fe  Fe142  1  0.859093  0.319944  0.462875  1
  Fe  Fe143  1  0.826688  0.636795  0.499511  1
  Fe  Fe144  1  0.159547  0.303806  0.499474  1
  Fe  Fe145  1  0.493751  0.818597  0.590183  1
  Fe  Fe146  1  0.920871  0.581143  0.540890  1
  Fe  Fe147  1  0.882663  0.898692  0.564247  1
  Fe  Fe148  1  0.253653  0.247481  0.540689  1
  Fe  Fe149  1  0.215141  0.565390  0.564415  1
  Fe  Fe150  1  0.228089  0.817277  0.577012  1
  Fe  Fe151  1  0.549341  0.231149  0.564204  1
  Fe  Fe152  1  0.561747  0.484206  0.576839  1
  Fe  Fe153  1  0.895527  0.150112  0.577045  1
  Fe  Fe154  1  0.716207  0.064682  0.564305  1
  Fe  Fe155  1  0.048713  0.732371  0.564321  1
  Fe  Fe156  1  0.061841  0.983545  0.577118  1
  Fe  Fe157  1  0.382203  0.398295  0.564325  1
  Fe  Fe158  1  0.394704  0.650848  0.576890  1
  Fe  Fe159  1  0.420627  0.080271  0.540666  1
  Fe  Fe160  1  0.728820  0.317152  0.576885  1
  Fe  Fe161  1  0.754673  0.747130  0.540858  1
  Fe  Fe162  1  0.087074  0.414618  0.540816  1
  Fe  Fe163  1  0.526347  0.023625  0.581434  1
  Fe  Fe164  1  0.859558  0.691620  0.581990  1
  Fe  Fe165  1  0.837601  1.005099  0.608830  1
  Fe  Fe166  1  0.192031  0.358081  0.581513  1
  Fe  Fe167  1  0.260954  0.722012  0.532989  1
  Fe  Fe168  1  0.225007  0.035609  0.548199  1
  Fe  Fe169  1  0.594743  0.388610  0.532960  1
  Fe  Fe170  1  0.559391  0.701749  0.548300  1
  Fe  Fe171  1  0.892245  0.369120  0.548305  1
  Fe  Fe172  1  0.693538  0.857117  0.581742  1
  Fe  Fe173  1  0.025355  0.525500  0.581847  1
  Fe  Fe174  1  0.002969  0.839290  0.609003  1
  Fe  Fe175  1  0.358995  0.190739  0.581344  1
  Fe  Fe176  1  0.427730  0.555338  0.532982  1
  Fe  Fe177  1  0.392156  0.868565  0.548209  1
  Fe  Fe178  1  0.761642  0.221789  0.532947  1
  Fe  Fe179  1  0.726014  0.535446  0.548332  1
  Fe  Fe180  1  0.058507  0.202458  0.548267  1
  Fe  Fe181  1  0.459835  0.707934  0.662737  1
  Fe  Fe182  1  0.827182  0.485712  0.590447  1
  Fe  Fe183  1  0.804988  0.803842  0.622204  1
  Fe  Fe184  1  0.159787  0.152354  0.590311  1
  Fe  Fe185  1  0.138061  0.471606  0.621334  1
  Fe  Fe186  1  0.117036  0.786423  0.651791  1
  Fe  Fe187  1  0.472211  0.136977  0.620876  1
  Fe  Fe188  1  0.452896  0.449967  0.650422  1
  Fe  Fe189  1  0.786603  0.118338  0.651440  1
  Fe  Fe190  1  0.639495  0.970037  0.621343  1
  Fe  Fe191  1  0.970792  0.638357  0.622167  1
  Fe  Fe192  1  0.951682  0.951976  0.651931  1
  Fe  Fe193  1  0.305079  0.304183  0.620926  1
  Fe  Fe194  1  0.284726  0.620149  0.651171  1
  Fe  Fe195  1  0.326384  0.985555  0.590155  1
  Fe  Fe196  1  0.619319  0.284794  0.651079  1
  Fe  Fe197  1  0.660882  0.651867  0.590406  1
  Fe  Fe198  1  0.993448  0.319186  0.590353  1
  Fe  Fe199  1  0.437718  0.934850  0.631804  1
  Fe  Fe200  1  0.771624  0.600311  0.632455  1
  Fe  Fe201  1  0.751096  0.917139  0.662420  1
  Fe  Fe202  1  0.105438  0.268325  0.632240  1
  Fe  Fe203  1  0.169172  0.673431  0.608714  1
  Fe  Fe204  1  0.178333  0.927892  0.620257  1
  Fe  Fe205  1  0.504088  0.338546  0.608054  1
  Fe  Fe206  1  0.511634  0.594526  0.619933  1
  Fe  Fe207  1  0.845803  0.260822  0.620101  1
  Fe  Fe208  1  0.604122  0.767440  0.631987  1
  Fe  Fe209  1  0.939089  0.434477  0.632350  1
  Fe  Fe210  1  0.916334  0.750577  0.663059  1
  Fe  Fe211  1  0.271804  0.101306  0.632136  1
  Fe  Fe212  1  0.336487  0.506425  0.608376  1
  Fe  Fe213  1  0.344871  0.761430  0.620018  1
  Fe  Fe214  1  0.671160  0.171958  0.608395  1
  Fe  Fe215  1  0.678769  0.427370  0.619939  1
  Fe  Fe216  1  0.012293  0.094297  0.620350  1
  Fe  Fe217  1  0.349461  0.654906  0.732411  1
  Fe  Fe218  1  0.793715  0.374330  0.662408  1
  Fe  Fe219  1  0.713592  0.714982  0.673843  1
  Fe  Fe220  1  0.126829  0.042153  0.662879  1
  Fe  Fe221  1  0.053885  0.383746  0.674710  1
  Fe  Fe222  1  0.028634  0.688023  0.703302  1
  Fe  Fe223  1  0.386282  0.049873  0.674222  1
  Fe  Fe224  1  0.354619  0.351098  0.702049  1
  Fe  Fe225  1  0.691429  0.030593  0.702454  1
  Fe  Fe226  1  0.549726  0.884498  0.673279  1
  Fe  Fe227  1  0.885825  0.547525  0.674702  1
  Fe  Fe228  1  0.860638  0.865139  0.703384  1
  Fe  Fe229  1  0.219810  0.216782  0.674249  1
  Fe  Fe230  1  0.196041  0.524016  0.702988  1
  Fe  Fe231  1  0.293409  0.875526  0.662634  1
  Fe  Fe232  1  0.520281  0.184706  0.702032  1
  Fe  Fe233  1  0.626074  0.539256  0.662630  1
  Fe  Fe234  1  0.960834  0.209588  0.662724  1
  Fe  Fe235  1  0.413600  0.822518  0.705501  1
  Fe  Fe236  1  0.736017  0.481680  0.704904  1
  Fe  Fe237  1  0.654081  0.832143  0.714827  1
  Fe  Fe238  1  0.075756  0.157056  0.705225  1
  Fe  Fe239  1  0.086573  0.585374  0.661526  1
  Fe  Fe240  1  0.066416  0.897957  0.694065  1
  Fe  Fe241  1  0.419788  0.250669  0.660385  1
  Fe  Fe242  1  0.399298  0.557232  0.691477  1
  Fe  Fe243  1  0.730563  0.232532  0.693332  1
  Fe  Fe244  1  0.570713  0.645987  0.706263  1
  Fe  Fe245  1  0.907510  0.323603  0.705199  1
  Fe  Fe246  1  0.819760  0.665481  0.715123  1
  Fe  Fe247  1  0.242845  0.989185  0.705203  1
  Fe  Fe248  1  0.253056  0.418754  0.660683  1
  Fe  Fe249  1  0.233525  0.732357  0.693443  1
  Fe  Fe250  1  0.586944  0.085013  0.660627  1
  Fe  Fe251  1  0.560849  0.392270  0.693257  1
  Fe  Fe252  1  0.899001  0.068248  0.693730  1
