# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57427813
_cell_length_b   15.09057765
_cell_length_c   48.06802516
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.89738821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe198
_cell_volume   6123.12756564
_cell_formula_units_Z   198
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  0.646583  0.574207  0.283139  1
  Fe  Fe2  1  0.174129  0.378920  0.321257  1
  Fe  Fe3  1  0.268116  0.565568  0.295912  1
  Fe  Fe4  1  0.647892  0.073376  0.283029  1
  Fe  Fe5  1  0.602819  0.231703  0.295580  1
  Fe  Fe6  1  0.551768  0.390289  0.308356  1
  Fe  Fe7  1  0.980973  0.240802  0.283012  1
  Fe  Fe8  1  0.928213  0.399436  0.295389  1
  Fe  Fe9  1  0.891472  0.556591  0.308643  1
  Fe  Fe10  1  0.314326  0.907181  0.283061  1
  Fe  Fe11  1  0.267244  0.065863  0.295383  1
  Fe  Fe12  1  0.224328  0.222682  0.308801  1
  Fe  Fe13  1  0.600545  0.732912  0.295455  1
  Fe  Fe14  1  0.558228  0.889996  0.308731  1
  Fe  Fe15  1  0.981379  0.740376  0.283107  1
  Fe  Fe16  1  0.934026  0.899225  0.295420  1
  Fe  Fe17  1  0.891803  0.056437  0.308703  1
  Fe  Fe18  1  0.225216  0.722889  0.308740  1
  Fe  Fe19  1  0.505331  0.544534  0.323564  1
  Fe  Fe20  1  0.032580  0.342205  0.361723  1
  Fe  Fe21  1  0.126261  0.532359  0.336391  1
  Fe  Fe22  1  0.503912  0.043989  0.323208  1
  Fe  Fe23  1  0.460746  0.198712  0.336033  1
  Fe  Fe24  1  0.412059  0.353636  0.348924  1
  Fe  Fe25  1  0.838054  0.210493  0.323254  1
  Fe  Fe26  1  0.790443  0.365403  0.335846  1
  Fe  Fe27  1  0.747582  0.520254  0.348846  1
  Fe  Fe28  1  0.170739  0.877100  0.323204  1
  Fe  Fe29  1  0.127766  0.031825  0.336093  1
  Fe  Fe30  1  0.080456  0.187105  0.348781  1
  Fe  Fe31  1  0.460986  0.699013  0.336181  1
  Fe  Fe32  1  0.413580  0.853941  0.348822  1
  Fe  Fe33  1  0.837304  0.710563  0.323224  1
  Fe  Fe34  1  0.794353  0.865207  0.336101  1
  Fe  Fe35  1  0.746967  0.020346  0.348766  1
  Fe  Fe36  1  0.080174  0.687349  0.348841  1
  Fe  Fe37  1  0.364125  0.507791  0.362991  1
  Fe  Fe38  1  0.890311  0.306426  0.402116  1
  Fe  Fe39  1  0.983967  0.496181  0.376014  1
  Fe  Fe40  1  0.364575  0.007919  0.363012  1
  Fe  Fe41  1  0.317361  0.163194  0.375919  1
  Fe  Fe42  1  0.269582  0.318155  0.388981  1
  Fe  Fe43  1  0.697704  0.174458  0.362945  1
  Fe  Fe44  1  0.649942  0.329811  0.375874  1
  Fe  Fe45  1  0.604374  0.484671  0.389122  1
  Fe  Fe46  1  0.031218  0.841299  0.363026  1
  Fe  Fe47  1  0.984024  0.996552  0.375947  1
  Fe  Fe48  1  0.937970  0.151495  0.389050  1
  Fe  Fe49  1  0.317354  0.663135  0.375988  1
  Fe  Fe50  1  0.271341  0.818029  0.389164  1
  Fe  Fe51  1  0.698085  0.674448  0.363036  1
  Fe  Fe52  1  0.650784  0.829778  0.375966  1
  Fe  Fe53  1  0.604710  0.984668  0.389136  1
  Fe  Fe54  1  0.938057  0.651249  0.389179  1
  Fe  Fe55  1  0.222104  0.472492  0.402824  1
  Fe  Fe56  1  0.747710  0.270710  0.442284  1
  Fe  Fe57  1  0.842060  0.460748  0.415964  1
  Fe  Fe58  1  0.222240  0.972526  0.402812  1
  Fe  Fe59  1  0.175428  0.127521  0.415957  1
  Fe  Fe60  1  0.127868  0.282464  0.429104  1
  Fe  Fe61  1  0.555482  0.139202  0.402765  1
  Fe  Fe62  1  0.508003  0.294256  0.415852  1
  Fe  Fe63  1  0.461620  0.449011  0.429214  1
  Fe  Fe64  1  0.888982  0.805801  0.402828  1
  Fe  Fe65  1  0.842274  0.960810  0.416002  1
  Fe  Fe66  1  0.795184  0.115792  0.429136  1
  Fe  Fe67  1  0.175584  0.627446  0.416037  1
  Fe  Fe68  1  0.128502  0.782330  0.429261  1
  Fe  Fe69  1  0.555602  0.639135  0.402826  1
  Fe  Fe70  1  0.508956  0.794108  0.416022  1
  Fe  Fe71  1  0.461814  0.949002  0.429235  1
  Fe  Fe72  1  0.795114  0.615614  0.429257  1
  Fe  Fe73  1  0.080169  0.436982  0.442754  1
  Fe  Fe74  1  0.605446  0.235044  0.482384  1
  Fe  Fe75  1  0.699885  0.425205  0.455946  1
  Fe  Fe76  1  0.080429  0.936965  0.442775  1
  Fe  Fe77  1  0.033145  0.091909  0.455969  1
  Fe  Fe78  1  0.985682  0.246831  0.469155  1
  Fe  Fe79  1  0.413625  0.103665  0.442720  1
  Fe  Fe80  1  0.366200  0.258641  0.455885  1
  Fe  Fe81  1  0.319265  0.413398  0.469267  1
  Fe  Fe82  1  0.747137  0.770256  0.442789  1
  Fe  Fe83  1  0.699971  0.925186  0.456015  1
  Fe  Fe84  1  0.652851  0.080118  0.469203  1
  Fe  Fe85  1  0.033232  0.591848  0.456040  1
  Fe  Fe86  1  0.986163  0.746687  0.469326  1
  Fe  Fe87  1  0.413768  0.603607  0.442789  1
  Fe  Fe88  1  0.366655  0.758508  0.456040  1
  Fe  Fe89  1  0.319481  0.913363  0.469306  1
  Fe  Fe90  1  0.652794  0.579996  0.469315  1
  Fe  Fe91  1  0.938042  0.401415  0.482732  1
  Fe  Fe92  1  0.463201  0.199440  0.522412  1
  Fe  Fe93  1  0.557717  0.389633  0.495958  1
  Fe  Fe94  1  0.938275  0.901389  0.482768  1
  Fe  Fe95  1  0.890957  0.056286  0.495999  1
  Fe  Fe96  1  0.843519  0.211218  0.509191  1
  Fe  Fe97  1  0.271472  0.068097  0.482715  1
  Fe  Fe98  1  0.224054  0.223035  0.495902  1
  Fe  Fe99  1  0.177027  0.377800  0.509288  1
  Fe  Fe100  1  0.604980  0.734691  0.482782  1
  Fe  Fe101  1  0.557779  0.889561  0.496047  1
  Fe  Fe102  1  0.510596  0.044487  0.509241  1
  Fe  Fe103  1  0.891037  0.556231  0.496062  1
  Fe  Fe104  1  0.843926  0.711080  0.509354  1
  Fe  Fe105  1  0.271568  0.568048  0.482776  1
  Fe  Fe106  1  0.224449  0.722895  0.496068  1
  Fe  Fe107  1  0.177243  0.877757  0.509340  1
  Fe  Fe108  1  0.510542  0.544410  0.509336  1
  Fe  Fe109  1  0.795805  0.365816  0.522755  1
  Fe  Fe110  1  0.320996  0.163893  0.562378  1
  Fe  Fe111  1  0.415539  0.354042  0.535980  1
  Fe  Fe112  1  0.796050  0.865781  0.522800  1
  Fe  Fe113  1  0.748774  0.020662  0.536036  1
  Fe  Fe114  1  0.701309  0.175636  0.549197  1
  Fe  Fe115  1  0.129234  0.032484  0.522752  1
  Fe  Fe116  1  0.081782  0.187426  0.535925  1
  Fe  Fe117  1  0.034872  0.342233  0.549283  1
  Fe  Fe118  1  0.462741  0.699087  0.522811  1
  Fe  Fe119  1  0.415605  0.853927  0.536085  1
  Fe  Fe120  1  0.368437  0.008870  0.549256  1
  Fe  Fe121  1  0.748850  0.520616  0.536087  1
  Fe  Fe122  1  0.701793  0.675506  0.549349  1
  Fe  Fe123  1  0.129320  0.532446  0.522802  1
  Fe  Fe124  1  0.082263  0.687279  0.536098  1
  Fe  Fe125  1  0.035109  0.842184  0.549342  1
  Fe  Fe126  1  0.368399  0.508848  0.549329  1
  Fe  Fe127  1  0.653470  0.330169  0.562827  1
  Fe  Fe128  1  0.178928  0.128394  0.602278  1
  Fe  Fe129  1  0.273265  0.318466  0.576001  1
  Fe  Fe130  1  0.653784  0.830129  0.562878  1
  Fe  Fe131  1  0.606562  0.985026  0.576073  1
  Fe  Fe132  1  0.559008  0.140100  0.589152  1
  Fe  Fe133  1  0.986919  0.996836  0.562839  1
  Fe  Fe134  1  0.939356  0.151808  0.575959  1
  Fe  Fe135  1  0.893036  0.306686  0.589256  1
  Fe  Fe136  1  0.320436  0.663439  0.562883  1
  Fe  Fe137  1  0.273337  0.818293  0.576115  1
  Fe  Fe138  1  0.226536  0.973255  0.589263  1
  Fe  Fe139  1  0.606583  0.485004  0.576105  1
  Fe  Fe140  1  0.560007  0.639955  0.589318  1
  Fe  Fe141  1  0.987010  0.496805  0.562874  1
  Fe  Fe142  1  0.940003  0.651669  0.576120  1
  Fe  Fe143  1  0.893372  0.806629  0.589322  1
  Fe  Fe144  1  0.226615  0.473316  0.589301  1
  Fe  Fe145  1  0.510645  0.294486  0.602948  1
  Fe  Fe146  1  0.036769  0.093003  0.642062  1
  Fe  Fe147  1  0.131409  0.282822  0.616076  1
  Fe  Fe148  1  0.510987  0.794442  0.602988  1
  Fe  Fe149  1  0.464749  0.949343  0.616145  1
  Fe  Fe150  1  0.416853  0.104646  0.629050  1
  Fe  Fe151  1  0.844275  0.961129  0.602978  1
  Fe  Fe152  1  0.796467  0.116145  0.615998  1
  Fe  Fe153  1  0.750897  0.271320  0.629098  1
  Fe  Fe154  1  0.177628  0.627763  0.602992  1
  Fe  Fe155  1  0.131669  0.782568  0.616199  1
  Fe  Fe156  1  0.084468  0.937626  0.629198  1
  Fe  Fe157  1  0.464882  0.449321  0.616173  1
  Fe  Fe158  1  0.417764  0.604605  0.629138  1
  Fe  Fe159  1  0.844175  0.461137  0.602982  1
  Fe  Fe160  1  0.798257  0.615999  0.616187  1
  Fe  Fe161  1  0.751122  0.771259  0.629146  1
  Fe  Fe162  1  0.084300  0.438038  0.629125  1
  Fe  Fe163  1  0.368240  0.258645  0.643315  1
  Fe  Fe164  1  0.894423  0.057147  0.681449  1
  Fe  Fe165  1  0.988120  0.247081  0.656012  1
  Fe  Fe166  1  0.368910  0.758651  0.643367  1
  Fe  Fe167  1  0.322223  0.913631  0.656097  1
  Fe  Fe168  1  0.274520  0.068502  0.668669  1
  Fe  Fe169  1  0.701939  0.925289  0.643310  1
  Fe  Fe170  1  0.653029  0.080315  0.656153  1
  Fe  Fe171  1  0.611195  0.235099  0.668851  1
  Fe  Fe172  1  0.035369  0.592147  0.643365  1
  Fe  Fe173  1  0.988012  0.747397  0.656074  1
  Fe  Fe174  1  0.943992  0.902081  0.669237  1
  Fe  Fe175  1  0.321309  0.413748  0.656017  1
  Fe  Fe176  1  0.278463  0.568328  0.668928  1
  Fe  Fe177  1  0.702020  0.425393  0.643358  1
  Fe  Fe178  1  0.654690  0.580596  0.656050  1
  Fe  Fe179  1  0.611769  0.735343  0.668977  1
  Fe  Fe180  1  0.945255  0.401476  0.668917  1
  Fe  Fe181  1  0.224623  0.222177  0.683492  1
  Fe  Fe182  1  0.752915  0.028783  0.722015  1
  Fe  Fe183  1  0.847785  0.211914  0.696733  1
  Fe  Fe184  1  0.224233  0.722278  0.683423  1
  Fe  Fe185  1  0.182400  0.879356  0.696671  1
  Fe  Fe186  1  0.129598  0.038019  0.709045  1
  Fe  Fe187  1  0.559435  0.889475  0.683723  1
  Fe  Fe188  1  0.509078  0.046027  0.696332  1
  Fe  Fe189  1  0.470662  0.203227  0.709220  1
  Fe  Fe190  1  0.890985  0.555263  0.683389  1
  Fe  Fe191  1  0.848897  0.712001  0.696674  1
  Fe  Fe192  1  0.803183  0.870316  0.709557  1
  Fe  Fe193  1  0.182234  0.379151  0.696709  1
  Fe  Fe194  1  0.135012  0.537844  0.709048  1
  Fe  Fe195  1  0.557422  0.388921  0.683414  1
  Fe  Fe196  1  0.515342  0.546015  0.696702  1
  Fe  Fe197  1  0.468271  0.704731  0.709069  1
  Fe  Fe198  1  0.801642  0.370853  0.709002  1
