# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.00916522
_cell_length_b   11.12190400
_cell_length_c   45.92713864
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.86306836
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5385.27403741
_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  0.068714  0.931323  0.293404  1
  Fe  Fe2  1  0.735381  0.931323  0.293404  1
  Fe  Fe3  1  0.674295  0.462032  0.283068  1
  Fe  Fe4  1  0.402048  0.931323  0.293404  1
  Fe  Fe5  1  0.340962  0.462032  0.283068  1
  Fe  Fe6  1  0.007629  0.462032  0.283068  1
  Fe  Fe7  1  0.489664  0.198016  0.289133  1
  Fe  Fe8  1  0.156331  0.198016  0.289133  1
  Fe  Fe9  1  0.088563  0.727240  0.277363  1
  Fe  Fe10  1  0.822998  0.198016  0.289133  1
  Fe  Fe11  1  0.755229  0.727240  0.277363  1
  Fe  Fe12  1  0.421896  0.727240  0.277363  1
  Fe  Fe13  1  0.881642  0.881597  0.319299  1
  Fe  Fe14  1  0.548309  0.881597  0.319299  1
  Fe  Fe15  1  0.478174  0.404356  0.306277  1
  Fe  Fe16  1  0.214975  0.881597  0.319299  1
  Fe  Fe17  1  0.144840  0.404356  0.306277  1
  Fe  Fe18  1  0.811507  0.404356  0.306277  1
  Fe  Fe19  1  0.295356  0.141936  0.312189  1
  Fe  Fe20  1  0.962023  0.141936  0.312189  1
  Fe  Fe21  1  0.893656  0.665713  0.300936  1
  Fe  Fe22  1  0.628689  0.141936  0.312189  1
  Fe  Fe23  1  0.560323  0.665713  0.300936  1
  Fe  Fe24  1  0.226989  0.665713  0.300936  1
  Fe  Fe25  1  0.687225  0.820710  0.343813  1
  Fe  Fe26  1  0.353892  0.820710  0.343813  1
  Fe  Fe27  1  0.284438  0.349747  0.332860  1
  Fe  Fe28  1  0.020558  0.820710  0.343813  1
  Fe  Fe29  1  0.951105  0.349747  0.332860  1
  Fe  Fe30  1  0.617772  0.349747  0.332860  1
  Fe  Fe31  1  0.102445  0.085315  0.338907  1
  Fe  Fe32  1  0.769111  0.085315  0.338907  1
  Fe  Fe33  1  0.700570  0.613965  0.326761  1
  Fe  Fe34  1  0.435778  0.085315  0.338907  1
  Fe  Fe35  1  0.367237  0.613965  0.326761  1
  Fe  Fe36  1  0.033904  0.613965  0.326761  1
  Fe  Fe37  1  0.494020  0.763421  0.369661  1
  Fe  Fe38  1  0.160687  0.763421  0.369661  1
  Fe  Fe39  1  0.089276  0.289970  0.356748  1
  Fe  Fe40  1  0.827354  0.763421  0.369661  1
  Fe  Fe41  1  0.755943  0.289970  0.356748  1
  Fe  Fe42  1  0.422610  0.289970  0.356748  1
  Fe  Fe43  1  0.905336  0.026967  0.363429  1
  Fe  Fe44  1  0.572003  0.026967  0.363429  1
  Fe  Fe45  1  0.502737  0.554003  0.350947  1
  Fe  Fe46  1  0.238669  0.026967  0.363429  1
  Fe  Fe47  1  0.169404  0.554003  0.350947  1
  Fe  Fe48  1  0.836070  0.554003  0.350947  1
  Fe  Fe49  1  0.298652  0.705033  0.394533  1
  Fe  Fe50  1  0.965318  0.705033  0.394533  1
  Fe  Fe51  1  0.895600  0.233482  0.382661  1
  Fe  Fe52  1  0.631985  0.705033  0.394533  1
  Fe  Fe53  1  0.562267  0.233482  0.382661  1
  Fe  Fe54  1  0.228933  0.233482  0.382661  1
  Fe  Fe55  1  0.709562  0.968496  0.388645  1
  Fe  Fe56  1  0.376228  0.968496  0.388645  1
  Fe  Fe57  1  0.306945  0.497341  0.376579  1
  Fe  Fe58  1  0.042895  0.968496  0.388645  1
  Fe  Fe59  1  0.973612  0.497341  0.376579  1
  Fe  Fe60  1  0.640278  0.497341  0.376579  1
  Fe  Fe61  1  0.103419  0.647178  0.419892  1
  Fe  Fe62  1  0.770086  0.647178  0.419892  1
  Fe  Fe63  1  0.700722  0.175661  0.407351  1
  Fe  Fe64  1  0.436752  0.647178  0.419892  1
  Fe  Fe65  1  0.367388  0.175661  0.407351  1
  Fe  Fe66  1  0.034055  0.175661  0.407351  1
  Fe  Fe67  1  0.514376  0.911332  0.413774  1
  Fe  Fe68  1  0.181043  0.911332  0.413774  1
  Fe  Fe69  1  0.111650  0.439562  0.401203  1
  Fe  Fe70  1  0.847710  0.911332  0.413774  1
  Fe  Fe71  1  0.778317  0.439562  0.401203  1
  Fe  Fe72  1  0.444983  0.439562  0.401203  1
  Fe  Fe73  1  0.907858  0.589139  0.444891  1
  Fe  Fe74  1  0.574524  0.589139  0.444891  1
  Fe  Fe75  1  0.505225  0.117589  0.432580  1
  Fe  Fe76  1  0.241191  0.589139  0.444891  1
  Fe  Fe77  1  0.171892  0.117589  0.432580  1
  Fe  Fe78  1  0.838559  0.117589  0.432580  1
  Fe  Fe79  1  0.318760  0.853096  0.438783  1
  Fe  Fe80  1  0.985427  0.853096  0.438783  1
  Fe  Fe81  1  0.916375  0.382070  0.426559  1
  Fe  Fe82  1  0.652094  0.853096  0.438783  1
  Fe  Fe83  1  0.583041  0.382070  0.426559  1
  Fe  Fe84  1  0.249708  0.382070  0.426559  1
  Fe  Fe85  1  0.712492  0.531328  0.470086  1
  Fe  Fe86  1  0.379159  0.531328  0.470086  1
  Fe  Fe87  1  0.310013  0.059970  0.457607  1
  Fe  Fe88  1  0.045825  0.531328  0.470086  1
  Fe  Fe89  1  0.976680  0.059970  0.457607  1
  Fe  Fe90  1  0.643347  0.059970  0.457607  1
  Fe  Fe91  1  0.123377  0.795454  0.463909  1
  Fe  Fe92  1  0.790044  0.795454  0.463909  1
  Fe  Fe93  1  0.720850  0.324120  0.451416  1
  Fe  Fe94  1  0.456711  0.795454  0.463909  1
  Fe  Fe95  1  0.387517  0.324120  0.451416  1
  Fe  Fe96  1  0.054184  0.324120  0.451416  1
  Fe  Fe97  1  0.516949  0.473302  0.495123  1
  Fe  Fe98  1  0.183615  0.473302  0.495123  1
  Fe  Fe99  1  0.114454  1.001937  0.482678  1
  Fe  Fe100  1  0.850282  0.473302  0.495123  1
  Fe  Fe101  1  0.781121  1.001937  0.482678  1
  Fe  Fe102  1  0.447788  1.001937  0.482678  1
  Fe  Fe103  1  0.927865  0.737508  0.488956  1
  Fe  Fe104  1  0.594532  0.737508  0.488956  1
  Fe  Fe105  1  0.525415  0.266238  0.476551  1
  Fe  Fe106  1  0.261198  0.737508  0.488956  1
  Fe  Fe107  1  0.192082  0.266238  0.476551  1
  Fe  Fe108  1  0.858749  0.266238  0.476551  1
  Fe  Fe109  1  0.321484  0.415487  0.520184  1
  Fe  Fe110  1  0.988151  0.415487  0.520184  1
  Fe  Fe111  1  0.919035  0.944218  0.507778  1
  Fe  Fe112  1  0.654817  0.415487  0.520184  1
  Fe  Fe113  1  0.585701  0.944218  0.507778  1
  Fe  Fe114  1  0.252368  0.944218  0.507778  1
  Fe  Fe115  1  0.732445  0.679788  0.514057  1
  Fe  Fe116  1  0.399112  0.679788  0.514057  1
  Fe  Fe117  1  0.329951  0.208423  0.501612  1
  Fe  Fe118  1  0.065778  0.679788  0.514057  1
  Fe  Fe119  1  0.996618  0.208423  0.501612  1
  Fe  Fe120  1  0.663284  0.208423  0.501612  1
  Fe  Fe121  1  0.126049  0.357605  0.545319  1
  Fe  Fe122  1  0.792716  0.357605  0.545319  1
  Fe  Fe123  1  0.723522  0.886272  0.532826  1
  Fe  Fe124  1  0.459383  0.357605  0.545319  1
  Fe  Fe125  1  0.390189  0.886272  0.532826  1
  Fe  Fe126  1  0.056856  0.886272  0.532826  1
  Fe  Fe127  1  0.536886  0.621755  0.539128  1
  Fe  Fe128  1  0.203553  0.621755  0.539128  1
  Fe  Fe129  1  0.134408  0.150398  0.526649  1
  Fe  Fe130  1  0.870219  0.621755  0.539128  1
  Fe  Fe131  1  0.801074  0.150398  0.526649  1
  Fe  Fe132  1  0.467741  0.150398  0.526649  1
  Fe  Fe133  1  0.930525  0.299656  0.570176  1
  Fe  Fe134  1  0.597191  0.299656  0.570176  1
  Fe  Fe135  1  0.528139  0.828630  0.557952  1
  Fe  Fe136  1  0.263858  0.299656  0.570176  1
  Fe  Fe137  1  0.194806  0.828630  0.557952  1
  Fe  Fe138  1  0.861473  0.828630  0.557952  1
  Fe  Fe139  1  0.341674  0.564137  0.564154  1
  Fe  Fe140  1  0.008341  0.564137  0.564154  1
  Fe  Fe141  1  0.939042  0.092586  0.551844  1
  Fe  Fe142  1  0.675008  0.564137  0.564154  1
  Fe  Fe143  1  0.605708  0.092586  0.551844  1
  Fe  Fe144  1  0.272375  0.092586  0.551844  1
  Fe  Fe145  1  0.735250  0.242163  0.595531  1
  Fe  Fe146  1  0.401916  0.242163  0.595531  1
  Fe  Fe147  1  0.332523  0.770393  0.582961  1
  Fe  Fe148  1  0.068583  0.242163  0.595531  1
  Fe  Fe149  1  0.999190  0.770393  0.582961  1
  Fe  Fe150  1  0.665857  0.770393  0.582961  1
  Fe  Fe151  1  0.146178  0.506065  0.589384  1
  Fe  Fe152  1  0.812845  0.506065  0.589384  1
  Fe  Fe153  1  0.743481  0.034547  0.576843  1
  Fe  Fe154  1  0.479511  0.506065  0.589384  1
  Fe  Fe155  1  0.410147  0.034547  0.576843  1
  Fe  Fe156  1  0.076814  0.034547  0.576843  1
  Fe  Fe157  1  0.539955  0.184384  0.620156  1
  Fe  Fe158  1  0.206621  0.184384  0.620156  1
  Fe  Fe159  1  0.137338  0.713229  0.608089  1
  Fe  Fe160  1  0.873288  0.184384  0.620156  1
  Fe  Fe161  1  0.804005  0.713229  0.608089  1
  Fe  Fe162  1  0.470671  0.713229  0.608089  1
  Fe  Fe163  1  0.951299  0.448244  0.614073  1
  Fe  Fe164  1  0.617966  0.448244  0.614073  1
  Fe  Fe165  1  0.548248  0.976692  0.602201  1
  Fe  Fe166  1  0.284633  0.448244  0.614073  1
  Fe  Fe167  1  0.214915  0.976692  0.602201  1
  Fe  Fe168  1  0.881581  0.976692  0.602201  1
  Fe  Fe169  1  0.344163  0.127723  0.645787  1
  Fe  Fe170  1  0.010829  0.127723  0.645787  1
  Fe  Fe171  1  0.941564  0.654758  0.633306  1
  Fe  Fe172  1  0.677496  0.127723  0.645787  1
  Fe  Fe173  1  0.608230  0.654758  0.633306  1
  Fe  Fe174  1  0.274897  0.654758  0.633306  1
  Fe  Fe175  1  0.757623  0.391755  0.639987  1
  Fe  Fe176  1  0.424290  0.391755  0.639987  1
  Fe  Fe177  1  0.352879  0.918304  0.627074  1
  Fe  Fe178  1  0.090957  0.391755  0.639987  1
  Fe  Fe179  1  0.019546  0.918304  0.627074  1
  Fe  Fe180  1  0.686213  0.918304  0.627074  1
  Fe  Fe181  1  0.146329  0.067760  0.669974  1
  Fe  Fe182  1  0.812996  0.067760  0.669974  1
  Fe  Fe183  1  0.744455  0.596410  0.657828  1
  Fe  Fe184  1  0.479662  0.067760  0.669974  1
  Fe  Fe185  1  0.411122  0.596410  0.657828  1
  Fe  Fe186  1  0.077788  0.596410  0.657828  1
  Fe  Fe187  1  0.562461  0.331978  0.663874  1
  Fe  Fe188  1  0.229128  0.331978  0.663874  1
  Fe  Fe189  1  0.159674  0.861015  0.652922  1
  Fe  Fe190  1  0.895795  0.331978  0.663874  1
  Fe  Fe191  1  0.826341  0.861015  0.652922  1
  Fe  Fe192  1  0.493008  0.861015  0.652922  1
  Fe  Fe193  1  0.953243  0.016012  0.695798  1
  Fe  Fe194  1  0.619910  0.016012  0.695798  1
  Fe  Fe195  1  0.551543  0.539789  0.684546  1
  Fe  Fe196  1  0.286577  0.016012  0.695798  1
  Fe  Fe197  1  0.218210  0.539789  0.684546  1
  Fe  Fe198  1  0.884877  0.539789  0.684546  1
  Fe  Fe199  1  0.368726  0.277369  0.690458  1
  Fe  Fe200  1  0.035393  0.277369  0.690458  1
  Fe  Fe201  1  0.965258  0.800128  0.677436  1
  Fe  Fe202  1  0.702059  0.277369  0.690458  1
  Fe  Fe203  1  0.631924  0.800128  0.677436  1
  Fe  Fe204  1  0.298591  0.800128  0.677436  1
  Fe  Fe205  1  0.758337  0.954485  0.719372  1
  Fe  Fe206  1  0.425004  0.954485  0.719372  1
  Fe  Fe207  1  0.357235  0.483709  0.707602  1
  Fe  Fe208  1  0.091670  0.954485  0.719372  1
  Fe  Fe209  1  0.023902  0.483709  0.707602  1
  Fe  Fe210  1  0.690569  0.483709  0.707602  1
  Fe  Fe211  1  0.172604  0.219694  0.713667  1
  Fe  Fe212  1  0.839271  0.219694  0.713667  1
  Fe  Fe213  1  0.778185  0.750402  0.703330  1
  Fe  Fe214  1  0.505937  0.219694  0.713667  1
  Fe  Fe215  1  0.444852  0.750402  0.703330  1
  Fe  Fe216  1  0.111519  0.750402  0.703330  1
