# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27999408
_cell_length_b   12.70911538
_cell_length_c   46.61718833
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.90021393
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe198
_cell_volume   5443.20763617
_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  0.967284  0.581923  0.309508  1
  Fe  Fe2  1  0.300617  0.248590  0.309508  1
  Fe  Fe3  1  0.421211  0.598214  0.283790  1
  Fe  Fe4  1  0.633951  0.915257  0.309508  1
  Fe  Fe5  1  0.754544  0.264881  0.283790  1
  Fe  Fe6  1  0.693656  0.587485  0.296299  1
  Fe  Fe7  1  0.087877  0.931548  0.283790  1
  Fe  Fe8  1  0.026989  0.254152  0.296299  1
  Fe  Fe9  1  0.360322  0.920818  0.296299  1
  Fe  Fe10  1  0.089811  0.748181  0.305927  1
  Fe  Fe11  1  0.423144  0.414848  0.305927  1
  Fe  Fe12  1  0.545568  0.764816  0.281216  1
  Fe  Fe13  1  0.756477  0.081515  0.305927  1
  Fe  Fe14  1  0.878902  0.431483  0.281216  1
  Fe  Fe15  1  0.817464  0.756506  0.293463  1
  Fe  Fe16  1  0.212235  0.098149  0.281216  1
  Fe  Fe17  1  0.150797  0.423173  0.293463  1
  Fe  Fe18  1  0.484130  0.089840  0.293463  1
  Fe  Fe19  1  0.778405  0.559131  0.350412  1
  Fe  Fe20  1  0.111739  0.225798  0.350412  1
  Fe  Fe21  1  0.236134  0.573798  0.323041  1
  Fe  Fe22  1  0.445072  0.892464  0.350412  1
  Fe  Fe23  1  0.569467  0.240464  0.323041  1
  Fe  Fe24  1  0.507123  0.565822  0.337051  1
  Fe  Fe25  1  0.902801  0.907131  0.323041  1
  Fe  Fe26  1  0.840456  0.232488  0.337051  1
  Fe  Fe27  1  0.173790  0.899155  0.337051  1
  Fe  Fe28  1  0.901041  0.726957  0.347859  1
  Fe  Fe29  1  0.234374  0.393623  0.347859  1
  Fe  Fe30  1  0.356967  0.742063  0.321470  1
  Fe  Fe31  1  0.567708  0.060290  0.347859  1
  Fe  Fe32  1  0.690301  0.408730  0.321470  1
  Fe  Fe33  1  0.629979  0.734237  0.335119  1
  Fe  Fe34  1  0.023634  0.075396  0.321470  1
  Fe  Fe35  1  0.963312  0.400904  0.335119  1
  Fe  Fe36  1  0.296646  0.067571  0.335119  1
  Fe  Fe37  1  0.590198  0.536724  0.390279  1
  Fe  Fe38  1  0.923532  0.203390  0.390279  1
  Fe  Fe39  1  0.049044  0.551672  0.363557  1
  Fe  Fe40  1  0.256865  0.870057  0.390279  1
  Fe  Fe41  1  0.382377  0.218339  0.363557  1
  Fe  Fe42  1  0.319439  0.544061  0.376795  1
  Fe  Fe43  1  0.715710  0.885006  0.363557  1
  Fe  Fe44  1  0.652773  0.210728  0.376795  1
  Fe  Fe45  1  0.986106  0.877395  0.376795  1
  Fe  Fe46  1  0.713435  0.704850  0.387974  1
  Fe  Fe47  1  0.046768  0.371517  0.387974  1
  Fe  Fe48  1  0.170793  0.719369  0.361241  1
  Fe  Fe49  1  0.380101  0.038184  0.387974  1
  Fe  Fe50  1  0.504126  0.386036  0.361241  1
  Fe  Fe51  1  0.442129  0.712053  0.374693  1
  Fe  Fe52  1  0.837459  0.052702  0.361241  1
  Fe  Fe53  1  0.775462  0.378720  0.374693  1
  Fe  Fe54  1  0.108796  0.045386  0.374693  1
  Fe  Fe55  1  0.402939  0.514688  0.430191  1
  Fe  Fe56  1  0.736272  0.181355  0.430191  1
  Fe  Fe57  1  0.861259  0.529456  0.403618  1
  Fe  Fe58  1  0.069605  0.848021  0.430191  1
  Fe  Fe59  1  0.194592  0.196123  0.403618  1
  Fe  Fe60  1  0.132182  0.522119  0.416891  1
  Fe  Fe61  1  0.527925  0.862790  0.403618  1
  Fe  Fe62  1  0.465516  0.188786  0.416891  1
  Fe  Fe63  1  0.798849  0.855452  0.416891  1
  Fe  Fe64  1  0.525980  0.682685  0.427850  1
  Fe  Fe65  1  0.859314  0.349352  0.427850  1
  Fe  Fe66  1  0.984261  0.697430  0.401189  1
  Fe  Fe67  1  0.192647  0.016019  0.427850  1
  Fe  Fe68  1  0.317594  0.364097  0.401189  1
  Fe  Fe69  1  0.255134  0.689942  0.414513  1
  Fe  Fe70  1  0.650927  0.030763  0.401189  1
  Fe  Fe71  1  0.588467  0.356609  0.414513  1
  Fe  Fe72  1  0.921800  0.023275  0.414513  1
  Fe  Fe73  1  0.215547  0.492696  0.470140  1
  Fe  Fe74  1  0.548880  0.159362  0.470140  1
  Fe  Fe75  1  0.673766  0.507360  0.443519  1
  Fe  Fe76  1  0.882214  0.826029  0.470140  1
  Fe  Fe77  1  0.007099  0.174026  0.443519  1
  Fe  Fe78  1  0.944669  0.500049  0.456834  1
  Fe  Fe79  1  0.340433  0.840693  0.443519  1
  Fe  Fe80  1  0.278002  0.166716  0.456834  1
  Fe  Fe81  1  0.611335  0.833383  0.456834  1
  Fe  Fe82  1  0.338600  0.660651  0.467753  1
  Fe  Fe83  1  0.671933  0.327318  0.467753  1
  Fe  Fe84  1  0.796882  0.675397  0.441143  1
  Fe  Fe85  1  0.005266  0.993985  0.467753  1
  Fe  Fe86  1  0.130216  0.342063  0.441143  1
  Fe  Fe87  1  0.067741  0.668025  0.454439  1
  Fe  Fe88  1  0.463549  0.008730  0.441143  1
  Fe  Fe89  1  0.401075  0.334692  0.454439  1
  Fe  Fe90  1  0.734408  1.001358  0.454439  1
  Fe  Fe91  1  0.028117  0.470656  0.510065  1
  Fe  Fe92  1  0.361450  0.137323  0.510065  1
  Fe  Fe93  1  0.486402  0.485331  0.483448  1
  Fe  Fe94  1  0.694783  0.803990  0.510065  1
  Fe  Fe95  1  0.819736  0.151998  0.483448  1
  Fe  Fe96  1  0.757254  0.477985  0.496758  1
  Fe  Fe97  1  0.153069  0.818665  0.483448  1
  Fe  Fe98  1  0.090587  0.144652  0.496758  1
  Fe  Fe99  1  0.423920  0.811319  0.496758  1
  Fe  Fe100  1  0.151188  0.638646  0.507682  1
  Fe  Fe101  1  0.484522  0.305312  0.507682  1
  Fe  Fe102  1  0.609474  0.653321  0.481065  1
  Fe  Fe103  1  0.817855  0.971979  0.507682  1
  Fe  Fe104  1  0.942807  0.319987  0.481065  1
  Fe  Fe105  1  0.880337  0.645992  0.494373  1
  Fe  Fe106  1  0.276140  0.986654  0.481065  1
  Fe  Fe107  1  0.213670  0.312658  0.494373  1
  Fe  Fe108  1  0.547003  0.979325  0.494373  1
  Fe  Fe109  1  0.840708  0.448580  0.549988  1
  Fe  Fe110  1  0.174041  0.115247  0.549988  1
  Fe  Fe111  1  0.298991  0.463326  0.523377  1
  Fe  Fe112  1  0.507375  0.781914  0.549988  1
  Fe  Fe113  1  0.632324  0.129993  0.523377  1
  Fe  Fe114  1  0.569849  0.455952  0.536692  1
  Fe  Fe115  1  0.965658  0.796659  0.523377  1
  Fe  Fe116  1  0.903182  0.122619  0.536692  1
  Fe  Fe117  1  0.236516  0.789285  0.536692  1
  Fe  Fe118  1  0.963824  0.616617  0.547611  1
  Fe  Fe119  1  0.297158  0.283284  0.547611  1
  Fe  Fe120  1  0.422043  0.631281  0.520990  1
  Fe  Fe121  1  0.630491  0.949951  0.547611  1
  Fe  Fe122  1  0.755377  0.297948  0.520990  1
  Fe  Fe123  1  0.692922  0.623928  0.534297  1
  Fe  Fe124  1  0.088710  0.964615  0.520990  1
  Fe  Fe125  1  0.026255  0.290594  0.534297  1
  Fe  Fe126  1  0.359588  0.957261  0.534297  1
  Fe  Fe127  1  0.653330  0.426547  0.589941  1
  Fe  Fe128  1  0.986663  0.093214  0.589941  1
  Fe  Fe129  1  0.111610  0.441292  0.563280  1
  Fe  Fe130  1  0.319996  0.759880  0.589941  1
  Fe  Fe131  1  0.444944  0.107958  0.563280  1
  Fe  Fe132  1  0.382457  0.434035  0.576618  1
  Fe  Fe133  1  0.778277  0.774625  0.563280  1
  Fe  Fe134  1  0.715790  0.100702  0.576618  1
  Fe  Fe135  1  0.049123  0.767368  0.576618  1
  Fe  Fe136  1  0.776332  0.594521  0.587512  1
  Fe  Fe137  1  0.109665  0.261187  0.587512  1
  Fe  Fe138  1  0.234652  0.609289  0.560939  1
  Fe  Fe139  1  0.442999  0.927854  0.587512  1
  Fe  Fe140  1  0.567985  0.275956  0.560939  1
  Fe  Fe141  1  0.505408  0.601858  0.574239  1
  Fe  Fe142  1  0.901318  0.942622  0.560939  1
  Fe  Fe143  1  0.838741  0.268525  0.574239  1
  Fe  Fe144  1  0.172075  0.935191  0.574239  1
  Fe  Fe145  1  0.466798  0.404608  0.629889  1
  Fe  Fe146  1  0.800131  0.071275  0.629889  1
  Fe  Fe147  1  0.924156  0.419127  0.603156  1
  Fe  Fe148  1  0.133465  0.737941  0.629889  1
  Fe  Fe149  1  0.257489  0.085793  0.603156  1
  Fe  Fe150  1  0.195462  0.411924  0.616438  1
  Fe  Fe151  1  0.590822  0.752460  0.603156  1
  Fe  Fe152  1  0.528795  0.078591  0.616438  1
  Fe  Fe153  1  0.862128  0.745257  0.616438  1
  Fe  Fe154  1  0.588547  0.572305  0.627573  1
  Fe  Fe155  1  0.921880  0.238971  0.627573  1
  Fe  Fe156  1  0.047392  0.587253  0.600851  1
  Fe  Fe157  1  0.255214  0.905638  0.627573  1
  Fe  Fe158  1  0.380725  0.253920  0.600851  1
  Fe  Fe159  1  0.318151  0.579916  0.614335  1
  Fe  Fe160  1  0.714059  0.920587  0.600851  1
  Fe  Fe161  1  0.651484  0.246582  0.614335  1
  Fe  Fe162  1  0.984818  0.913249  0.614335  1
  Fe  Fe163  1  0.280623  0.381914  0.669660  1
  Fe  Fe164  1  0.613956  0.048581  0.669660  1
  Fe  Fe165  1  0.736549  0.397020  0.643271  1
  Fe  Fe166  1  0.947290  0.715247  0.669660  1
  Fe  Fe167  1  0.069883  0.063687  0.643271  1
  Fe  Fe168  1  0.007611  0.389740  0.656012  1
  Fe  Fe169  1  0.403216  0.730354  0.643271  1
  Fe  Fe170  1  0.340945  0.056406  0.656012  1
  Fe  Fe171  1  0.674278  0.723073  0.656012  1
  Fe  Fe172  1  0.401456  0.550179  0.668090  1
  Fe  Fe173  1  0.734790  0.216846  0.668090  1
  Fe  Fe174  1  0.859185  0.564846  0.640719  1
  Fe  Fe175  1  0.068123  0.883513  0.668090  1
  Fe  Fe176  1  0.192518  0.231513  0.640719  1
  Fe  Fe177  1  0.130467  0.558155  0.654079  1
  Fe  Fe178  1  0.525852  0.898179  0.640719  1
  Fe  Fe179  1  0.463801  0.224822  0.654079  1
  Fe  Fe180  1  0.797134  0.891489  0.654079  1
  Fe  Fe181  1  0.092022  0.359161  0.709914  1
  Fe  Fe182  1  0.425355  0.025828  0.709914  1
  Fe  Fe183  1  0.547780  0.375796  0.685204  1
  Fe  Fe184  1  0.758689  0.692494  0.709914  1
  Fe  Fe185  1  0.881113  0.042463  0.685204  1
  Fe  Fe186  1  0.820127  0.367471  0.697667  1
  Fe  Fe187  1  0.214446  0.709129  0.685204  1
  Fe  Fe188  1  0.153460  0.034137  0.697667  1
  Fe  Fe189  1  0.486793  0.700804  0.697667  1
  Fe  Fe190  1  0.216380  0.525763  0.707340  1
  Fe  Fe191  1  0.549713  0.192430  0.707340  1
  Fe  Fe192  1  0.670306  0.542054  0.681622  1
  Fe  Fe193  1  0.883047  0.859096  0.707340  1
  Fe  Fe194  1  0.003640  0.208720  0.681622  1
  Fe  Fe195  1  0.943935  0.536492  0.694832  1
  Fe  Fe196  1  0.336973  0.875387  0.681622  1
  Fe  Fe197  1  0.277268  0.203159  0.694832  1
  Fe  Fe198  1  0.610602  0.869825  0.694832  1
