# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22629150
_cell_length_b   13.51254677
_cell_length_c   46.86639654
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.00688735
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6761.73852221
_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  0.065748  0.529653  0.284133  1
  Fe  Fe2  1  0.399081  0.196320  0.284133  1
  Fe  Fe3  1  0.277670  0.513054  0.303767  1
  Fe  Fe4  1  0.600930  0.525791  0.288233  1
  Fe  Fe5  1  0.934263  0.192457  0.288233  1
  Fe  Fe6  1  0.267597  0.859124  0.288233  1
  Fe  Fe7  1  0.732415  0.862987  0.284133  1
  Fe  Fe8  1  0.611003  0.179720  0.303767  1
  Fe  Fe9  1  0.944336  0.846387  0.303767  1
  Fe  Fe10  1  0.134117  0.706729  0.284213  1
  Fe  Fe11  1  0.467450  0.373395  0.284213  1
  Fe  Fe12  1  0.358619  0.672387  0.303420  1
  Fe  Fe13  1  0.702615  0.683964  0.290489  1
  Fe  Fe14  1  0.035948  0.350631  0.290489  1
  Fe  Fe15  1  0.369281  0.017297  0.290489  1
  Fe  Fe16  1  0.800783  0.040062  0.284213  1
  Fe  Fe17  1  0.691953  0.339054  0.303420  1
  Fe  Fe18  1  0.025286  0.005720  0.303420  1
  Fe  Fe19  1  0.827124  0.499835  0.306549  1
  Fe  Fe20  1  0.160457  0.166501  0.306549  1
  Fe  Fe21  1  0.034726  0.478683  0.330879  1
  Fe  Fe22  1  0.484836  0.483233  0.326915  1
  Fe  Fe23  1  0.818170  0.149899  0.326915  1
  Fe  Fe24  1  0.151503  0.816566  0.326915  1
  Fe  Fe25  1  0.493790  0.833168  0.306549  1
  Fe  Fe26  1  0.368060  0.145350  0.330879  1
  Fe  Fe27  1  0.701393  0.812017  0.330879  1
  Fe  Fe28  1  0.912344  0.673972  0.309650  1
  Fe  Fe29  1  0.245677  0.340639  0.309650  1
  Fe  Fe30  1  0.122047  0.644512  0.331953  1
  Fe  Fe31  1  0.565295  0.652324  0.327043  1
  Fe  Fe32  1  0.898628  0.318991  0.327043  1
  Fe  Fe33  1  0.231962  0.985657  0.327043  1
  Fe  Fe34  1  0.579011  0.007306  0.309650  1
  Fe  Fe35  1  0.455381  0.311179  0.331953  1
  Fe  Fe36  1  0.788714  0.977845  0.331953  1
  Fe  Fe37  1  0.695378  0.463925  0.345478  1
  Fe  Fe38  1  0.028712  0.130591  0.345478  1
  Fe  Fe39  1  0.903123  0.439858  0.367360  1
  Fe  Fe40  1  0.247078  0.456706  0.351591  1
  Fe  Fe41  1  0.580411  0.123372  0.351591  1
  Fe  Fe42  1  0.913744  0.790039  0.351591  1
  Fe  Fe43  1  0.362045  0.797258  0.345478  1
  Fe  Fe44  1  0.236456  0.106524  0.367360  1
  Fe  Fe45  1  0.569789  0.773191  0.367360  1
  Fe  Fe46  1  0.779620  0.627070  0.346336  1
  Fe  Fe47  1  0.112954  0.293737  0.346336  1
  Fe  Fe48  1  0.986427  0.607793  0.368548  1
  Fe  Fe49  1  0.331648  0.624711  0.352839  1
  Fe  Fe50  1  0.664981  0.291378  0.352839  1
  Fe  Fe51  1  0.998314  0.958044  0.352839  1
  Fe  Fe52  1  0.446287  0.960403  0.346336  1
  Fe  Fe53  1  0.319760  0.274460  0.368548  1
  Fe  Fe54  1  0.653093  0.941127  0.368548  1
  Fe  Fe55  1  0.456117  0.433188  0.373863  1
  Fe  Fe56  1  0.789450  0.099855  0.373863  1
  Fe  Fe57  1  0.668013  0.411372  0.394077  1
  Fe  Fe58  1  0.113275  0.417519  0.388494  1
  Fe  Fe59  1  0.446608  0.084186  0.388494  1
  Fe  Fe60  1  0.779942  0.750853  0.388494  1
  Fe  Fe61  1  0.122783  0.766522  0.373863  1
  Fe  Fe62  1  1.001346  0.078038  0.394077  1
  Fe  Fe63  1  0.334680  0.744705  0.394077  1
  Fe  Fe64  1  0.542043  0.598898  0.374611  1
  Fe  Fe65  1  0.875376  0.265565  0.374611  1
  Fe  Fe66  1  0.751807  0.577884  0.395164  1
  Fe  Fe67  1  0.197568  0.583936  0.389849  1
  Fe  Fe68  1  0.530901  0.250603  0.389849  1
  Fe  Fe69  1  0.864235  0.917270  0.389849  1
  Fe  Fe70  1  0.208710  0.932231  0.374611  1
  Fe  Fe71  1  0.085140  0.244551  0.395164  1
  Fe  Fe72  1  0.418473  0.911217  0.395164  1
  Fe  Fe73  1  0.322628  0.394740  0.410234  1
  Fe  Fe74  1  0.655961  0.061407  0.410234  1
  Fe  Fe75  1  0.533626  0.372583  0.431275  1
  Fe  Fe76  1  0.877668  0.388331  0.415528  1
  Fe  Fe77  1  0.211001  0.054998  0.415528  1
  Fe  Fe78  1  0.544335  0.721664  0.415528  1
  Fe  Fe79  1  0.989294  0.728074  0.410234  1
  Fe  Fe80  1  0.866959  0.039250  0.431275  1
  Fe  Fe81  1  0.200292  0.705917  0.431275  1
  Fe  Fe82  1  0.406489  0.562587  0.411382  1
  Fe  Fe83  1  0.739822  0.229253  0.411382  1
  Fe  Fe84  1  0.617670  0.539014  0.432415  1
  Fe  Fe85  1  0.961515  0.554381  0.416607  1
  Fe  Fe86  1  0.294848  0.221048  0.416607  1
  Fe  Fe87  1  0.628182  0.887714  0.416607  1
  Fe  Fe88  1  0.073156  0.895920  0.411382  1
  Fe  Fe89  1  0.951003  0.205681  0.432415  1
  Fe  Fe90  1  0.284337  0.872347  0.432415  1
  Fe  Fe91  1  0.087839  0.365447  0.436743  1
  Fe  Fe92  1  0.421173  0.032114  0.436743  1
  Fe  Fe93  1  0.297713  0.342551  0.458189  1
  Fe  Fe94  1  0.743730  0.349818  0.452564  1
  Fe  Fe95  1  0.077064  0.016485  0.452564  1
  Fe  Fe96  1  0.410397  0.683152  0.452564  1
  Fe  Fe97  1  0.754506  0.698780  0.436743  1
  Fe  Fe98  1  0.631046  0.009218  0.458189  1
  Fe  Fe99  1  0.964379  0.675884  0.458189  1
  Fe  Fe100  1  0.171064  0.532404  0.437985  1
  Fe  Fe101  1  0.504398  0.199070  0.437985  1
  Fe  Fe102  1  0.381338  0.509373  0.459313  1
  Fe  Fe103  1  0.827456  0.516389  0.453678  1
  Fe  Fe104  1  0.160789  0.183056  0.453678  1
  Fe  Fe105  1  0.494123  0.849722  0.453678  1
  Fe  Fe106  1  0.837731  0.865737  0.437985  1
  Fe  Fe107  1  0.714671  0.176039  0.459313  1
  Fe  Fe108  1  0.048005  0.842706  0.459313  1
  Fe  Fe109  1  0.953869  0.326939  0.473788  1
  Fe  Fe110  1  0.287203  0.993606  0.473788  1
  Fe  Fe111  1  0.163776  0.304125  0.495124  1
  Fe  Fe112  1  0.507926  0.320042  0.479368  1
  Fe  Fe113  1  0.841259  0.986709  0.479368  1
  Fe  Fe114  1  0.174592  0.653376  0.479368  1
  Fe  Fe115  1  0.620536  0.660273  0.473788  1
  Fe  Fe116  1  0.497110  0.970792  0.495124  1
  Fe  Fe117  1  0.830443  0.637459  0.495124  1
  Fe  Fe118  1  0.037492  0.493338  0.474987  1
  Fe  Fe119  1  0.370825  0.160004  0.474987  1
  Fe  Fe120  1  0.247412  0.470830  0.496281  1
  Fe  Fe121  1  0.591483  0.486844  0.480534  1
  Fe  Fe122  1  0.924817  0.153510  0.480534  1
  Fe  Fe123  1  0.258150  0.820177  0.480534  1
  Fe  Fe124  1  0.704158  0.826671  0.474987  1
  Fe  Fe125  1  0.580745  0.137497  0.496281  1
  Fe  Fe126  1  0.914078  0.804163  0.496281  1
  Fe  Fe127  1  0.718058  0.297305  0.500625  1
  Fe  Fe128  1  0.051391  0.963972  0.500625  1
  Fe  Fe129  1  0.927978  0.274797  0.521919  1
  Fe  Fe130  1  0.373986  0.281291  0.516372  1
  Fe  Fe131  1  0.707320  0.947958  0.516372  1
  Fe  Fe132  1  0.040653  0.614625  0.516372  1
  Fe  Fe133  1  0.384725  0.630638  0.500625  1
  Fe  Fe134  1  0.261311  0.941464  0.521919  1
  Fe  Fe135  1  0.594645  0.608130  0.521919  1
  Fe  Fe136  1  0.801693  0.464009  0.501782  1
  Fe  Fe137  1  0.135027  0.130676  0.501782  1
  Fe  Fe138  1  0.011600  0.441195  0.523118  1
  Fe  Fe139  1  0.457544  0.448093  0.517538  1
  Fe  Fe140  1  0.790877  0.114759  0.517538  1
  Fe  Fe141  1  0.124211  0.781426  0.517538  1
  Fe  Fe142  1  0.468360  0.797343  0.501782  1
  Fe  Fe143  1  0.344934  0.107862  0.523118  1
  Fe  Fe144  1  0.678267  0.774529  0.523118  1
  Fe  Fe145  1  0.584132  0.258762  0.537593  1
  Fe  Fe146  1  0.917465  0.925429  0.537593  1
  Fe  Fe147  1  0.794405  0.235731  0.558921  1
  Fe  Fe148  1  0.138014  0.251746  0.543228  1
  Fe  Fe149  1  0.471347  0.918412  0.543228  1
  Fe  Fe150  1  0.804680  0.585079  0.543228  1
  Fe  Fe151  1  0.250799  0.592096  0.537593  1
  Fe  Fe152  1  0.127739  0.902398  0.558921  1
  Fe  Fe153  1  0.461072  0.569064  0.558921  1
  Fe  Fe154  1  0.667757  0.425584  0.538717  1
  Fe  Fe155  1  1.001090  0.092250  0.538717  1
  Fe  Fe156  1  0.877630  0.402688  0.560163  1
  Fe  Fe157  1  0.221739  0.418316  0.544342  1
  Fe  Fe158  1  0.555073  0.084983  0.544342  1
  Fe  Fe159  1  0.888406  0.751650  0.544342  1
  Fe  Fe160  1  0.334424  0.758917  0.538717  1
  Fe  Fe161  1  0.210964  0.069354  0.560163  1
  Fe  Fe162  1  0.544297  0.736021  0.560163  1
  Fe  Fe163  1  0.347800  0.229121  0.564491  1
  Fe  Fe164  1  0.681133  0.895787  0.564491  1
  Fe  Fe165  1  0.558981  0.205548  0.585524  1
  Fe  Fe166  1  1.003955  0.213754  0.580299  1
  Fe  Fe167  1  0.337288  0.880420  0.580299  1
  Fe  Fe168  1  0.670621  0.547087  0.580299  1
  Fe  Fe169  1  0.014467  0.562454  0.564491  1
  Fe  Fe170  1  0.892314  0.872215  0.585524  1
  Fe  Fe171  1  0.225648  0.538881  0.585524  1
  Fe  Fe172  1  0.431844  0.395551  0.565631  1
  Fe  Fe173  1  0.765177  0.062218  0.565631  1
  Fe  Fe174  1  0.642842  0.373394  0.586672  1
  Fe  Fe175  1  0.087802  0.379804  0.581378  1
  Fe  Fe176  1  0.421135  0.046470  0.581378  1
  Fe  Fe177  1  0.754468  0.713137  0.581378  1
  Fe  Fe178  1  0.098511  0.728885  0.565631  1
  Fe  Fe179  1  0.976175  0.040061  0.586672  1
  Fe  Fe180  1  0.309509  0.706728  0.586672  1
  Fe  Fe181  1  0.213663  0.190251  0.601742  1
  Fe  Fe182  1  0.546996  0.856917  0.601742  1
  Fe  Fe183  1  0.423427  0.169237  0.622295  1
  Fe  Fe184  1  0.767902  0.184198  0.607057  1
  Fe  Fe185  1  0.101235  0.850865  0.607057  1
  Fe  Fe186  1  0.434568  0.517532  0.607057  1
  Fe  Fe187  1  0.880330  0.523584  0.601742  1
  Fe  Fe188  1  0.756760  0.835904  0.622295  1
  Fe  Fe189  1  0.090093  0.502570  0.622295  1
  Fe  Fe190  1  0.297457  0.356763  0.602829  1
  Fe  Fe191  1  0.630790  0.023430  0.602829  1
  Fe  Fe192  1  0.509353  0.334946  0.623043  1
  Fe  Fe193  1  0.852195  0.350615  0.608412  1
  Fe  Fe194  1  0.185528  0.017282  0.608412  1
  Fe  Fe195  1  0.518861  0.683949  0.608412  1
  Fe  Fe196  1  0.964123  0.690096  0.602829  1
  Fe  Fe197  1  0.842687  0.001613  0.623043  1
  Fe  Fe198  1  0.176020  0.668280  0.623043  1
  Fe  Fe199  1  0.979043  0.160341  0.628358  1
  Fe  Fe200  1  0.312377  0.827008  0.628358  1
  Fe  Fe201  1  0.185849  0.141065  0.650570  1
  Fe  Fe202  1  0.633822  0.143424  0.644067  1
  Fe  Fe203  1  0.967155  0.810091  0.644067  1
  Fe  Fe204  1  0.300489  0.476757  0.644067  1
  Fe  Fe205  1  0.645710  0.493675  0.628358  1
  Fe  Fe206  1  0.519183  0.807732  0.650570  1
  Fe  Fe207  1  0.852516  0.474398  0.650570  1
  Fe  Fe208  1  0.062347  0.328277  0.629546  1
  Fe  Fe209  1  0.395681  0.994944  0.629546  1
  Fe  Fe210  1  0.270091  0.304210  0.651428  1
  Fe  Fe211  1  0.718392  0.311429  0.645315  1
  Fe  Fe212  1  0.051725  0.978096  0.645315  1
  Fe  Fe213  1  0.385059  0.644762  0.645315  1
  Fe  Fe214  1  0.729014  0.661610  0.629546  1
  Fe  Fe215  1  0.603425  0.970877  0.651428  1
  Fe  Fe216  1  0.936758  0.637544  0.651428  1
  Fe  Fe217  1  0.843422  0.123623  0.664953  1
  Fe  Fe218  1  0.176756  0.790289  0.664953  1
  Fe  Fe219  1  0.053126  0.094162  0.687256  1
  Fe  Fe220  1  0.400175  0.115811  0.669863  1
  Fe  Fe221  1  0.733508  0.782477  0.669863  1
  Fe  Fe222  1  0.066841  0.449144  0.669863  1
  Fe  Fe223  1  0.510089  0.456956  0.664953  1
  Fe  Fe224  1  0.386459  0.760829  0.687256  1
  Fe  Fe225  1  0.719793  0.427496  0.687256  1
  Fe  Fe226  1  0.930743  0.289452  0.666027  1
  Fe  Fe227  1  0.264077  0.956118  0.666027  1
  Fe  Fe228  1  0.138346  0.268300  0.690357  1
  Fe  Fe229  1  0.480634  0.284902  0.669991  1
  Fe  Fe230  1  0.813967  0.951569  0.669991  1
  Fe  Fe231  1  0.147300  0.618236  0.669991  1
  Fe  Fe232  1  0.597410  0.622785  0.666027  1
  Fe  Fe233  1  0.471679  0.934967  0.690357  1
  Fe  Fe234  1  0.805013  0.601633  0.690357  1
  Fe  Fe235  1  0.606850  0.095748  0.693486  1
  Fe  Fe236  1  0.940184  0.762414  0.693486  1
  Fe  Fe237  1  0.831353  0.061406  0.712693  1
  Fe  Fe238  1  0.262855  0.084171  0.706417  1
  Fe  Fe239  1  0.596188  0.750838  0.706417  1
  Fe  Fe240  1  0.929522  0.417504  0.706417  1
  Fe  Fe241  1  0.273517  0.429081  0.693486  1
  Fe  Fe242  1  0.164687  0.728073  0.712693  1
  Fe  Fe243  1  0.498020  0.394739  0.712693  1
  Fe  Fe244  1  0.687800  0.255081  0.693139  1
  Fe  Fe245  1  0.021133  0.921748  0.693139  1
  Fe  Fe246  1  0.899722  0.238481  0.712773  1
  Fe  Fe247  1  0.364540  0.242344  0.708673  1
  Fe  Fe248  1  0.697873  0.909011  0.708673  1
  Fe  Fe249  1  0.031207  0.575677  0.708673  1
  Fe  Fe250  1  0.354467  0.588414  0.693139  1
  Fe  Fe251  1  0.233055  0.905148  0.712773  1
  Fe  Fe252  1  0.566388  0.571815  0.712773  1
