# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28570110
_cell_length_b   13.12993549
_cell_length_c   46.95794699
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5833.51420304
_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  0.434429  0.123721  0.288444  1
  Fe  Fe2  1  0.932969  0.119073  0.288444  1
  Fe  Fe3  1  0.870130  0.499411  0.286287  1
  Fe  Fe4  1  1.002648  0.797298  0.327117  1
  Fe  Fe5  1  0.366508  0.500556  0.286896  1
  Fe  Fe6  1  0.501709  0.797018  0.326963  1
  Fe  Fe7  1  0.949325  0.309601  0.286887  1
  Fe  Fe8  1  0.454124  0.318240  0.287638  1
  Fe  Fe9  1  0.050381  0.596009  0.325757  1
  Fe  Fe10  1  0.470096  0.963517  0.309039  1
  Fe  Fe11  1  0.550728  0.594125  0.325036  1
  Fe  Fe12  1  0.972030  0.963010  0.309183  1
  Fe  Fe13  1  0.702623  0.306094  0.286805  1
  Fe  Fe14  1  0.196880  0.310070  0.286933  1
  Fe  Fe15  1  0.802436  0.596752  0.325587  1
  Fe  Fe16  1  0.221774  0.963767  0.309073  1
  Fe  Fe17  1  0.299453  0.596108  0.326032  1
  Fe  Fe18  1  0.720662  0.961590  0.309273  1
  Fe  Fe19  1  0.682889  0.117220  0.288405  1
  Fe  Fe20  1  0.185066  0.121616  0.288455  1
  Fe  Fe21  1  0.118928  0.501276  0.286182  1
  Fe  Fe22  1  0.252039  0.797424  0.327086  1
  Fe  Fe23  1  0.374223  0.397597  0.329207  1
  Fe  Fe24  1  0.753067  0.797578  0.327328  1
  Fe  Fe25  1  0.136549  0.043326  0.348119  1
  Fe  Fe26  1  0.635360  0.042716  0.348011  1
  Fe  Fe27  1  0.631295  0.401967  0.326456  1
  Fe  Fe28  1  0.765719  0.688012  0.367475  1
  Fe  Fe29  1  0.129548  0.398746  0.328277  1
  Fe  Fe30  1  0.265631  0.688980  0.367659  1
  Fe  Fe31  1  0.592557  0.202677  0.328760  1
  Fe  Fe32  1  0.090953  0.201221  0.328840  1
  Fe  Fe33  1  0.807989  0.490092  0.368083  1
  Fe  Fe34  1  0.181396  0.884994  0.367855  1
  Fe  Fe35  1  0.307605  0.490793  0.368656  1
  Fe  Fe36  1  0.680394  0.884220  0.367937  1
  Fe  Fe37  1  0.342236  0.202736  0.328689  1
  Fe  Fe38  1  0.841519  0.200885  0.328735  1
  Fe  Fe39  1  0.559582  0.490951  0.368023  1
  Fe  Fe40  1  0.931356  0.884493  0.367929  1
  Fe  Fe41  1  0.058119  0.490355  0.368376  1
  Fe  Fe42  1  0.430946  0.884730  0.367809  1
  Fe  Fe43  1  0.386289  0.043630  0.348026  1
  Fe  Fe44  1  0.885433  0.042169  0.348114  1
  Fe  Fe45  1  0.882013  0.398654  0.328203  1
  Fe  Fe46  1  0.015881  0.688620  0.367570  1
  Fe  Fe47  1  0.007278  0.287885  0.368975  1
  Fe  Fe48  1  0.515807  0.687581  0.367152  1
  Fe  Fe49  1  0.849307  0.970346  0.407823  1
  Fe  Fe50  1  0.350100  0.971122  0.407757  1
  Fe  Fe51  1  0.255515  0.287073  0.369255  1
  Fe  Fe52  1  0.453299  0.573703  0.410943  1
  Fe  Fe53  1  0.757942  0.288679  0.368674  1
  Fe  Fe54  1  0.952330  0.573501  0.410892  1
  Fe  Fe55  1  0.302768  0.126836  0.386784  1
  Fe  Fe56  1  0.800936  0.125679  0.386784  1
  Fe  Fe57  1  0.425402  0.377851  0.409276  1
  Fe  Fe58  1  0.950267  0.771910  0.409222  1
  Fe  Fe59  1  0.924844  0.377862  0.409437  1
  Fe  Fe60  1  0.450361  0.771390  0.409048  1
  Fe  Fe61  1  0.050488  0.124934  0.386895  1
  Fe  Fe62  1  0.551755  0.126690  0.386763  1
  Fe  Fe63  1  0.174846  0.378137  0.409629  1
  Fe  Fe64  1  0.700263  0.771394  0.409169  1
  Fe  Fe65  1  0.675126  0.377748  0.409279  1
  Fe  Fe66  1  0.200090  0.772271  0.409229  1
  Fe  Fe67  1  0.100449  0.970903  0.407801  1
  Fe  Fe68  1  0.599318  0.970776  0.407770  1
  Fe  Fe69  1  0.509860  0.290155  0.368329  1
  Fe  Fe70  1  0.702836  0.573401  0.410946  1
  Fe  Fe71  1  0.716367  0.209218  0.425222  1
  Fe  Fe72  1  0.202420  0.573800  0.411022  1
  Fe  Fe73  1  0.615487  0.863477  0.449343  1
  Fe  Fe74  1  0.115669  0.863733  0.449428  1
  Fe  Fe75  1  0.966039  0.208938  0.425236  1
  Fe  Fe76  1  0.076948  0.476722  0.452857  1
  Fe  Fe77  1  0.466771  0.209560  0.425231  1
  Fe  Fe78  1  0.577132  0.476505  0.452788  1
  Fe  Fe79  1  0.017390  0.059098  0.447306  1
  Fe  Fe80  1  0.517348  0.059328  0.447295  1
  Fe  Fe81  1  0.131681  0.297420  0.463535  1
  Fe  Fe82  1  0.594894  0.670071  0.452122  1
  Fe  Fe83  1  0.631821  0.297581  0.463549  1
  Fe  Fe84  1  0.094616  0.670144  0.452067  1
  Fe  Fe85  1  0.767124  0.059113  0.447288  1
  Fe  Fe86  1  0.267680  0.059360  0.447307  1
  Fe  Fe87  1  0.881653  0.297485  0.463543  1
  Fe  Fe88  1  0.344856  0.670201  0.452070  1
  Fe  Fe89  1  0.381735  0.297475  0.463528  1
  Fe  Fe90  1  0.844749  0.670069  0.452108  1
  Fe  Fe91  1  0.865693  0.863551  0.449403  1
  Fe  Fe92  1  0.365640  0.863630  0.449357  1
  Fe  Fe93  1  0.216343  0.209119  0.425225  1
  Fe  Fe94  1  0.327246  0.476719  0.452796  1
  Fe  Fe95  1  0.435743  0.150580  0.486514  1
  Fe  Fe96  1  0.827098  0.476626  0.452798  1
  Fe  Fe97  1  0.252774  0.765919  0.492441  1
  Fe  Fe98  1  0.752960  0.765917  0.492475  1
  Fe  Fe99  1  0.685591  0.150587  0.486487  1
  Fe  Fe100  1  0.800412  0.387389  0.502189  1
  Fe  Fe101  1  0.185725  0.150495  0.486518  1
  Fe  Fe102  1  0.300373  0.387167  0.502147  1
  Fe  Fe103  1  0.780692  0.957609  0.489377  1
  Fe  Fe104  1  0.280653  0.957694  0.489449  1
  Fe  Fe105  1  0.856755  0.242709  0.525556  1
  Fe  Fe106  1  0.223811  0.574152  0.495232  1
  Fe  Fe107  1  0.356868  0.242424  0.525598  1
  Fe  Fe108  1  0.723758  0.574070  0.495273  1
  Fe  Fe109  1  0.530584  0.957653  0.489392  1
  Fe  Fe110  1  0.030779  0.957661  0.489451  1
  Fe  Fe111  1  0.606876  0.242693  0.525594  1
  Fe  Fe112  1  0.973801  0.574140  0.495262  1
  Fe  Fe113  1  0.106633  0.242548  0.525566  1
  Fe  Fe114  1  0.473758  0.574102  0.495256  1
  Fe  Fe115  1  0.502874  0.765924  0.492428  1
  Fe  Fe116  1  1.002854  0.765901  0.492490  1
  Fe  Fe117  1  0.935581  0.150522  0.486476  1
  Fe  Fe118  1  0.050375  0.387300  0.502169  1
  Fe  Fe119  1  0.197478  0.052214  0.529355  1
  Fe  Fe120  1  0.550332  0.387244  0.502182  1
  Fe  Fe121  1  0.889122  0.670237  0.535832  1
  Fe  Fe122  1  0.389123  0.670340  0.535741  1
  Fe  Fe123  1  0.447476  0.052324  0.529285  1
  Fe  Fe124  1  0.536017  0.336613  0.564233  1
  Fe  Fe125  1  0.947603  0.052194  0.529192  1
  Fe  Fe126  1  0.036223  0.336730  0.564177  1
  Fe  Fe127  1  0.417664  0.860888  0.532281  1
  Fe  Fe128  1  0.917903  0.860816  0.532356  1
  Fe  Fe129  1  0.609772  0.148910  0.569918  1
  Fe  Fe130  1  0.979469  0.481177  0.540466  1
  Fe  Fe131  1  0.109573  0.148163  0.569837  1
  Fe  Fe132  1  0.479336  0.481085  0.540417  1
  Fe  Fe133  1  0.167725  0.860855  0.532376  1
  Fe  Fe134  1  0.667823  0.860865  0.532240  1
  Fe  Fe135  1  0.359697  0.148630  0.570088  1
  Fe  Fe136  1  0.729240  0.481098  0.540485  1
  Fe  Fe137  1  0.859764  0.148538  0.569750  1
  Fe  Fe138  1  0.229479  0.481104  0.540396  1
  Fe  Fe139  1  0.139139  0.670280  0.535803  1
  Fe  Fe140  1  0.639221  0.670342  0.535787  1
  Fe  Fe141  1  0.697549  0.052293  0.529171  1
  Fe  Fe142  1  0.786363  0.336855  0.564218  1
  Fe  Fe143  1  0.832366  0.956289  0.571755  1
  Fe  Fe144  1  0.285998  0.336328  0.564051  1
  Fe  Fe145  1  0.651558  0.573132  0.579462  1
  Fe  Fe146  1  0.152306  0.572938  0.579475  1
  Fe  Fe147  1  0.082039  0.956050  0.572071  1
  Fe  Fe148  1  0.249576  0.241885  0.612532  1
  Fe  Fe149  1  0.582331  0.956643  0.571763  1
  Fe  Fe150  1  0.750482  0.243638  0.612728  1
  Fe  Fe151  1  0.057283  0.764778  0.575695  1
  Fe  Fe152  1  0.557383  0.765358  0.575505  1
  Fe  Fe153  1  0.231034  0.052421  0.612639  1
  Fe  Fe154  1  0.705385  0.427510  0.603232  1
  Fe  Fe155  1  0.730594  0.053987  0.612209  1
  Fe  Fe156  1  0.206858  0.426930  0.603039  1
  Fe  Fe157  1  0.807532  0.765124  0.575678  1
  Fe  Fe158  1  0.307250  0.765101  0.575597  1
  Fe  Fe159  1  0.980095  0.052471  0.612286  1
  Fe  Fe160  1  0.454611  0.427190  0.603071  1
  Fe  Fe161  1  0.481263  0.053756  0.612422  1
  Fe  Fe162  1  0.956275  0.427541  0.603275  1
  Fe  Fe163  1  0.901828  0.572878  0.579519  1
  Fe  Fe164  1  0.402042  0.573265  0.579400  1
  Fe  Fe165  1  0.332226  0.956457  0.571965  1
  Fe  Fe166  1  0.500893  0.243610  0.612998  1
  Fe  Fe167  1  0.476170  0.862879  0.614969  1
  Fe  Fe168  1  0.999657  0.242280  0.612493  1
  Fe  Fe169  1  0.377522  0.520741  0.642739  1
  Fe  Fe170  1  0.875551  0.519333  0.642460  1
  Fe  Fe171  1  0.726328  0.863026  0.614937  1
  Fe  Fe172  1  0.870841  0.141772  0.655498  1
  Fe  Fe173  1  0.225586  0.861549  0.615197  1
  Fe  Fe174  1  0.371004  0.140596  0.655642  1
  Fe  Fe175  1  0.823852  0.665391  0.618387  1
  Fe  Fe176  1  0.324931  0.665827  0.618298  1
  Fe  Fe177  1  0.916409  0.951407  0.657444  1
  Fe  Fe178  1  0.409295  0.335495  0.652737  1
  Fe  Fe179  1  0.415211  0.952253  0.657341  1
  Fe  Fe180  1  0.910450  0.337947  0.653204  1
  Fe  Fe181  1  0.573669  0.666284  0.618251  1
  Fe  Fe182  1  0.074124  0.664974  0.618448  1
  Fe  Fe183  1  0.665699  0.952829  0.657183  1
  Fe  Fe184  1  0.158920  0.334960  0.652680  1
  Fe  Fe185  1  0.165166  0.949400  0.657733  1
  Fe  Fe186  1  0.662668  0.339269  0.653728  1
  Fe  Fe187  1  0.622973  0.519644  0.642015  1
  Fe  Fe188  1  0.130426  0.518256  0.642115  1
  Fe  Fe189  1  0.976926  0.861016  0.615535  1
  Fe  Fe190  1  0.120811  0.139839  0.655434  1
  Fe  Fe191  1  0.251115  0.760519  0.656313  1
  Fe  Fe192  1  0.621301  0.142544  0.655584  1
  Fe  Fe193  1  0.066816  0.431046  0.693676  1
  Fe  Fe194  1  0.564581  0.432933  0.692878  1
  Fe  Fe195  1  0.500018  0.761370  0.656232  1
  Fe  Fe196  1  0.629730  0.044752  0.699294  1
  Fe  Fe197  1  0.998198  0.757026  0.657728  1
  Fe  Fe198  1  0.128565  0.042250  0.699435  1
  Fe  Fe199  1  0.549859  0.618511  0.681806  1
  Fe  Fe200  1  0.056271  0.611539  0.679565  1
  Fe  Fe201  1  0.685006  0.846424  0.698165  1
  Fe  Fe202  1  0.052015  0.236873  0.695646  1
  Fe  Fe203  1  0.182556  0.841334  0.698712  1
  Fe  Fe204  1  0.553429  0.239448  0.696081  1
  Fe  Fe205  1  0.303267  0.618198  0.681917  1
  Fe  Fe206  1  0.791173  0.613970  0.680088  1
  Fe  Fe207  1  0.436293  0.846877  0.698223  1
  Fe  Fe208  1  0.802701  0.240647  0.695970  1
  Fe  Fe209  1  0.932603  0.845091  0.698680  1
  Fe  Fe210  1  0.301726  0.237468  0.695686  1
  Fe  Fe211  1  0.314918  0.432107  0.692517  1
  Fe  Fe212  1  0.822127  0.441740  0.694915  1
  Fe  Fe213  1  0.748781  0.761217  0.656170  1
  Fe  Fe214  1  0.877881  0.043440  0.699285  1
  Fe  Fe215  1  0.961028  0.676547  0.717420  1
  Fe  Fe216  1  0.379272  0.043555  0.699503  1
