# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22276169
_cell_length_b   11.20877458
_cell_length_c   48.53405524
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6074.66109363
_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  0.967909  0.469296  0.275518  1
  Fe  Fe2  1  0.301242  0.135962  0.275518  1
  Fe  Fe3  1  0.266884  0.434887  0.296711  1
  Fe  Fe4  1  0.634576  0.802629  0.275518  1
  Fe  Fe5  1  0.600218  0.101554  0.296711  1
  Fe  Fe6  1  0.566288  0.400890  0.320196  1
  Fe  Fe7  1  0.933551  0.768220  0.296711  1
  Fe  Fe8  1  0.899621  0.067557  0.320196  1
  Fe  Fe9  1  0.232954  0.734224  0.320196  1
  Fe  Fe10  1  0.134576  0.302629  0.275518  1
  Fe  Fe11  1  0.467909  0.969296  0.275518  1
  Fe  Fe12  1  0.433551  0.268220  0.296711  1
  Fe  Fe13  1  0.801242  0.635962  0.275518  1
  Fe  Fe14  1  0.766884  0.934887  0.296711  1
  Fe  Fe15  1  0.732954  0.234224  0.320196  1
  Fe  Fe16  1  0.100218  0.601554  0.296711  1
  Fe  Fe17  1  0.066288  0.900890  0.320196  1
  Fe  Fe18  1  0.399621  0.567557  0.320196  1
  Fe  Fe19  1  0.933551  0.268220  0.296711  1
  Fe  Fe20  1  0.266884  0.934887  0.296711  1
  Fe  Fe21  1  0.232954  0.234224  0.320196  1
  Fe  Fe22  1  0.600218  0.601554  0.296711  1
  Fe  Fe23  1  0.566288  0.900890  0.320196  1
  Fe  Fe24  1  0.634576  0.302629  0.275518  1
  Fe  Fe25  1  0.899621  0.567557  0.320196  1
  Fe  Fe26  1  0.967909  0.969296  0.275518  1
  Fe  Fe27  1  0.301242  0.635962  0.275518  1
  Fe  Fe28  1  0.066288  0.400890  0.320196  1
  Fe  Fe29  1  0.399621  0.067557  0.320196  1
  Fe  Fe30  1  0.467909  0.469296  0.275518  1
  Fe  Fe31  1  0.732954  0.734224  0.320196  1
  Fe  Fe32  1  0.801242  0.135962  0.275518  1
  Fe  Fe33  1  0.766884  0.434887  0.296711  1
  Fe  Fe34  1  0.134576  0.802629  0.275518  1
  Fe  Fe35  1  0.100218  0.101554  0.296711  1
  Fe  Fe36  1  0.433551  0.768220  0.296711  1
  Fe  Fe37  1  0.868494  0.369748  0.341631  1
  Fe  Fe38  1  0.201827  0.036414  0.341631  1
  Fe  Fe39  1  0.171201  0.339030  0.364501  1
  Fe  Fe40  1  0.535161  0.703081  0.341631  1
  Fe  Fe41  1  0.504535  0.005696  0.364501  1
  Fe  Fe42  1  0.473592  0.308067  0.386400  1
  Fe  Fe43  1  0.837868  0.672363  0.364501  1
  Fe  Fe44  1  0.806925  0.974734  0.386400  1
  Fe  Fe45  1  0.140259  0.641401  0.386400  1
  Fe  Fe46  1  0.035161  0.203081  0.341631  1
  Fe  Fe47  1  0.368494  0.869748  0.341631  1
  Fe  Fe48  1  0.337868  0.172363  0.364501  1
  Fe  Fe49  1  0.701827  0.536414  0.341631  1
  Fe  Fe50  1  0.671201  0.839030  0.364501  1
  Fe  Fe51  1  0.640259  0.141401  0.386400  1
  Fe  Fe52  1  0.004535  0.505696  0.364501  1
  Fe  Fe53  1  0.973592  0.808067  0.386400  1
  Fe  Fe54  1  0.306925  0.474734  0.386400  1
  Fe  Fe55  1  0.837868  0.172363  0.364501  1
  Fe  Fe56  1  0.171201  0.839030  0.364501  1
  Fe  Fe57  1  0.140259  0.141401  0.386400  1
  Fe  Fe58  1  0.504535  0.505696  0.364501  1
  Fe  Fe59  1  0.473592  0.808067  0.386400  1
  Fe  Fe60  1  0.535161  0.203081  0.341631  1
  Fe  Fe61  1  0.806925  0.474734  0.386400  1
  Fe  Fe62  1  0.868494  0.869748  0.341631  1
  Fe  Fe63  1  0.201827  0.536414  0.341631  1
  Fe  Fe64  1  0.973592  0.308067  0.386400  1
  Fe  Fe65  1  0.306925  0.974734  0.386400  1
  Fe  Fe66  1  0.368494  0.369748  0.341631  1
  Fe  Fe67  1  0.640259  0.641401  0.386400  1
  Fe  Fe68  1  0.701827  0.036414  0.341631  1
  Fe  Fe69  1  0.671201  0.339030  0.364501  1
  Fe  Fe70  1  0.035161  0.703081  0.341631  1
  Fe  Fe71  1  0.004535  0.005696  0.364501  1
  Fe  Fe72  1  0.337868  0.672363  0.364501  1
  Fe  Fe73  1  0.776233  0.277302  0.408910  1
  Fe  Fe74  1  0.109567  0.943969  0.408910  1
  Fe  Fe75  1  0.078730  0.246429  0.431028  1
  Fe  Fe76  1  0.442900  0.610636  0.408910  1
  Fe  Fe77  1  0.412064  0.913095  0.431028  1
  Fe  Fe78  1  0.381328  0.215634  0.453388  1
  Fe  Fe79  1  0.745397  0.579762  0.431028  1
  Fe  Fe80  1  0.714662  0.882300  0.453388  1
  Fe  Fe81  1  0.047995  0.548967  0.453388  1
  Fe  Fe82  1  0.942900  0.110636  0.408910  1
  Fe  Fe83  1  0.276233  0.777302  0.408910  1
  Fe  Fe84  1  0.245397  0.079762  0.431028  1
  Fe  Fe85  1  0.609567  0.443969  0.408910  1
  Fe  Fe86  1  0.578730  0.746429  0.431028  1
  Fe  Fe87  1  0.547995  0.048967  0.453388  1
  Fe  Fe88  1  0.912064  0.413095  0.431028  1
  Fe  Fe89  1  0.881328  0.715634  0.453388  1
  Fe  Fe90  1  0.214662  0.382300  0.453388  1
  Fe  Fe91  1  0.745397  0.079762  0.431028  1
  Fe  Fe92  1  0.078730  0.746429  0.431028  1
  Fe  Fe93  1  0.047995  0.048967  0.453388  1
  Fe  Fe94  1  0.412064  0.413095  0.431028  1
  Fe  Fe95  1  0.381328  0.715634  0.453388  1
  Fe  Fe96  1  0.442900  0.110636  0.408910  1
  Fe  Fe97  1  0.714662  0.382300  0.453388  1
  Fe  Fe98  1  0.776233  0.777302  0.408910  1
  Fe  Fe99  1  0.109567  0.443969  0.408910  1
  Fe  Fe100  1  0.881328  0.215634  0.453388  1
  Fe  Fe101  1  0.214662  0.882300  0.453388  1
  Fe  Fe102  1  0.276233  0.277302  0.408910  1
  Fe  Fe103  1  0.547995  0.548967  0.453388  1
  Fe  Fe104  1  0.609567  0.943969  0.408910  1
  Fe  Fe105  1  0.578730  0.246429  0.431028  1
  Fe  Fe106  1  0.942900  0.610636  0.408910  1
  Fe  Fe107  1  0.912064  0.913095  0.431028  1
  Fe  Fe108  1  0.245397  0.579762  0.431028  1
  Fe  Fe109  1  0.683872  0.184797  0.475608  1
  Fe  Fe110  1  0.017205  0.851464  0.475608  1
  Fe  Fe111  1  0.986442  0.153981  0.497891  1
  Fe  Fe112  1  0.350539  0.518131  0.475608  1
  Fe  Fe113  1  0.319775  0.820648  0.497891  1
  Fe  Fe114  1  0.289012  0.123165  0.520175  1
  Fe  Fe115  1  0.653109  0.487315  0.497891  1
  Fe  Fe116  1  0.622345  0.789832  0.520175  1
  Fe  Fe117  1  0.955679  0.456498  0.520175  1
  Fe  Fe118  1  0.850539  0.018131  0.475608  1
  Fe  Fe119  1  0.183872  0.684797  0.475608  1
  Fe  Fe120  1  0.153109  0.987315  0.497891  1
  Fe  Fe121  1  0.517205  0.351464  0.475608  1
  Fe  Fe122  1  0.486442  0.653981  0.497891  1
  Fe  Fe123  1  0.455679  0.956498  0.520175  1
  Fe  Fe124  1  0.819775  0.320648  0.497891  1
  Fe  Fe125  1  0.789012  0.623165  0.520175  1
  Fe  Fe126  1  0.122345  0.289832  0.520175  1
  Fe  Fe127  1  0.653109  0.987315  0.497891  1
  Fe  Fe128  1  0.986442  0.653981  0.497891  1
  Fe  Fe129  1  0.955679  0.956498  0.520175  1
  Fe  Fe130  1  0.319775  0.320648  0.497891  1
  Fe  Fe131  1  0.289012  0.623165  0.520175  1
  Fe  Fe132  1  0.350539  0.018131  0.475608  1
  Fe  Fe133  1  0.622345  0.289832  0.520175  1
  Fe  Fe134  1  0.683872  0.684797  0.475608  1
  Fe  Fe135  1  0.017205  0.351464  0.475608  1
  Fe  Fe136  1  0.789012  0.123165  0.520175  1
  Fe  Fe137  1  0.122345  0.789832  0.520175  1
  Fe  Fe138  1  0.183872  0.184797  0.475608  1
  Fe  Fe139  1  0.455679  0.456498  0.520175  1
  Fe  Fe140  1  0.517205  0.851464  0.475608  1
  Fe  Fe141  1  0.486442  0.153981  0.497891  1
  Fe  Fe142  1  0.850539  0.518131  0.475608  1
  Fe  Fe143  1  0.819775  0.820648  0.497891  1
  Fe  Fe144  1  0.153109  0.487315  0.497891  1
  Fe  Fe145  1  0.591556  0.092329  0.542395  1
  Fe  Fe146  1  0.924889  0.758995  0.542395  1
  Fe  Fe147  1  0.894154  0.061534  0.564754  1
  Fe  Fe148  1  0.258222  0.425662  0.542395  1
  Fe  Fe149  1  0.227487  0.728200  0.564754  1
  Fe  Fe150  1  0.196651  0.030660  0.586873  1
  Fe  Fe151  1  0.560820  0.394867  0.564754  1
  Fe  Fe152  1  0.529984  0.697327  0.586873  1
  Fe  Fe153  1  0.863317  0.363993  0.586873  1
  Fe  Fe154  1  0.758222  0.925662  0.542395  1
  Fe  Fe155  1  0.091556  0.592329  0.542395  1
  Fe  Fe156  1  0.060820  0.894867  0.564754  1
  Fe  Fe157  1  0.424889  0.258995  0.542395  1
  Fe  Fe158  1  0.394154  0.561534  0.564754  1
  Fe  Fe159  1  0.363317  0.863993  0.586873  1
  Fe  Fe160  1  0.727487  0.228200  0.564754  1
  Fe  Fe161  1  0.696651  0.530660  0.586873  1
  Fe  Fe162  1  0.029984  0.197327  0.586873  1
  Fe  Fe163  1  0.560820  0.894867  0.564754  1
  Fe  Fe164  1  0.894154  0.561534  0.564754  1
  Fe  Fe165  1  0.863317  0.863993  0.586873  1
  Fe  Fe166  1  0.227487  0.228200  0.564754  1
  Fe  Fe167  1  0.196651  0.530660  0.586873  1
  Fe  Fe168  1  0.258222  0.925662  0.542395  1
  Fe  Fe169  1  0.529984  0.197327  0.586873  1
  Fe  Fe170  1  0.591556  0.592329  0.542395  1
  Fe  Fe171  1  0.924889  0.258995  0.542395  1
  Fe  Fe172  1  0.696651  0.030660  0.586873  1
  Fe  Fe173  1  0.029984  0.697327  0.586873  1
  Fe  Fe174  1  0.091556  0.092329  0.542395  1
  Fe  Fe175  1  0.363317  0.363993  0.586873  1
  Fe  Fe176  1  0.424889  0.758995  0.542395  1
  Fe  Fe177  1  0.394154  0.061534  0.564754  1
  Fe  Fe178  1  0.758222  0.425662  0.542395  1
  Fe  Fe179  1  0.727487  0.728200  0.564754  1
  Fe  Fe180  1  0.060820  0.394867  0.564754  1
  Fe  Fe181  1  0.499292  0.999895  0.609383  1
  Fe  Fe182  1  0.832625  0.666562  0.609383  1
  Fe  Fe183  1  0.801683  0.968933  0.631281  1
  Fe  Fe184  1  0.165959  0.333228  0.609383  1
  Fe  Fe185  1  0.135016  0.635599  0.631281  1
  Fe  Fe186  1  0.104390  0.938215  0.654152  1
  Fe  Fe187  1  0.468349  0.302266  0.631281  1
  Fe  Fe188  1  0.437723  0.604881  0.654152  1
  Fe  Fe189  1  0.771057  0.271548  0.654152  1
  Fe  Fe190  1  0.665959  0.833228  0.609383  1
  Fe  Fe191  1  0.999292  0.499895  0.609383  1
  Fe  Fe192  1  0.968349  0.802266  0.631281  1
  Fe  Fe193  1  0.332625  0.166562  0.609383  1
  Fe  Fe194  1  0.301683  0.468933  0.631281  1
  Fe  Fe195  1  0.271057  0.771548  0.654152  1
  Fe  Fe196  1  0.635016  0.135599  0.631281  1
  Fe  Fe197  1  0.604390  0.438215  0.654152  1
  Fe  Fe198  1  0.937723  0.104881  0.654152  1
  Fe  Fe199  1  0.468349  0.802266  0.631281  1
  Fe  Fe200  1  0.801683  0.468933  0.631281  1
  Fe  Fe201  1  0.771057  0.771548  0.654152  1
  Fe  Fe202  1  0.135016  0.135599  0.631281  1
  Fe  Fe203  1  0.104390  0.438215  0.654152  1
  Fe  Fe204  1  0.165959  0.833228  0.609383  1
  Fe  Fe205  1  0.437723  0.104881  0.654152  1
  Fe  Fe206  1  0.499292  0.499895  0.609383  1
  Fe  Fe207  1  0.832625  0.166562  0.609383  1
  Fe  Fe208  1  0.604390  0.938215  0.654152  1
  Fe  Fe209  1  0.937723  0.604881  0.654152  1
  Fe  Fe210  1  0.999292  0.999895  0.609383  1
  Fe  Fe211  1  0.271057  0.271548  0.654152  1
  Fe  Fe212  1  0.332625  0.666562  0.609383  1
  Fe  Fe213  1  0.301683  0.968933  0.631281  1
  Fe  Fe214  1  0.665959  0.333228  0.609383  1
  Fe  Fe215  1  0.635016  0.635599  0.631281  1
  Fe  Fe216  1  0.968349  0.302266  0.631281  1
  Fe  Fe217  1  0.406596  0.907072  0.675587  1
  Fe  Fe218  1  0.739930  0.573739  0.675587  1
  Fe  Fe219  1  0.706000  0.873076  0.699072  1
  Fe  Fe220  1  0.073263  0.240405  0.675587  1
  Fe  Fe221  1  0.039333  0.539742  0.699072  1
  Fe  Fe222  1  0.004975  0.838667  0.720264  1
  Fe  Fe223  1  0.372666  0.206409  0.699072  1
  Fe  Fe224  1  0.338308  0.505333  0.720264  1
  Fe  Fe225  1  0.671642  0.172000  0.720264  1
  Fe  Fe226  1  0.573263  0.740405  0.675587  1
  Fe  Fe227  1  0.906596  0.407072  0.675587  1
  Fe  Fe228  1  0.872666  0.706409  0.699072  1
  Fe  Fe229  1  0.239930  0.073739  0.675587  1
  Fe  Fe230  1  0.206000  0.373076  0.699072  1
  Fe  Fe231  1  0.171642  0.672000  0.720264  1
  Fe  Fe232  1  0.539333  0.039742  0.699072  1
  Fe  Fe233  1  0.504975  0.338667  0.720264  1
  Fe  Fe234  1  0.838308  0.005333  0.720264  1
  Fe  Fe235  1  0.372666  0.706409  0.699072  1
  Fe  Fe236  1  0.706000  0.373076  0.699072  1
  Fe  Fe237  1  0.671642  0.672000  0.720264  1
  Fe  Fe238  1  0.039333  0.039742  0.699072  1
  Fe  Fe239  1  0.004975  0.338667  0.720264  1
  Fe  Fe240  1  0.073263  0.740405  0.675587  1
  Fe  Fe241  1  0.338308  0.005333  0.720264  1
  Fe  Fe242  1  0.406596  0.407072  0.675587  1
  Fe  Fe243  1  0.739930  0.073739  0.675587  1
  Fe  Fe244  1  0.504975  0.838667  0.720264  1
  Fe  Fe245  1  0.838308  0.505333  0.720264  1
  Fe  Fe246  1  0.906596  0.907072  0.675587  1
  Fe  Fe247  1  0.171642  0.172000  0.720264  1
  Fe  Fe248  1  0.239930  0.573739  0.675587  1
  Fe  Fe249  1  0.206000  0.873076  0.699072  1
  Fe  Fe250  1  0.573263  0.240405  0.675587  1
  Fe  Fe251  1  0.539333  0.539742  0.699072  1
  Fe  Fe252  1  0.872666  0.206409  0.699072  1
