# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.08161657
_cell_length_b   11.08256891
_cell_length_c   47.50137129
_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   5804.53326417
_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  0.058856  0.392026  0.322419  1
  Fe  Fe2  1  0.392190  0.058693  0.322419  1
  Fe  Fe3  1  0.457103  0.456920  0.276452  1
  Fe  Fe4  1  0.725523  0.725360  0.322419  1
  Fe  Fe5  1  0.790436  0.123586  0.276452  1
  Fe  Fe6  1  0.757163  0.423670  0.299557  1
  Fe  Fe7  1  0.123770  0.790253  0.276452  1
  Fe  Fe8  1  0.090497  0.090337  0.299557  1
  Fe  Fe9  1  0.423830  0.757003  0.299557  1
  Fe  Fe10  1  0.923830  0.257003  0.299557  1
  Fe  Fe11  1  0.257163  0.923670  0.299557  1
  Fe  Fe12  1  0.225523  0.225360  0.322419  1
  Fe  Fe13  1  0.590497  0.590337  0.299557  1
  Fe  Fe14  1  0.558856  0.892026  0.322419  1
  Fe  Fe15  1  0.623770  0.290253  0.276452  1
  Fe  Fe16  1  0.892190  0.558693  0.322419  1
  Fe  Fe17  1  0.957103  0.956920  0.276452  1
  Fe  Fe18  1  0.290436  0.623586  0.276452  1
  Fe  Fe19  1  0.123770  0.290253  0.276452  1
  Fe  Fe20  1  0.457103  0.956920  0.276452  1
  Fe  Fe21  1  0.423830  0.257003  0.299557  1
  Fe  Fe22  1  0.790436  0.623586  0.276452  1
  Fe  Fe23  1  0.757163  0.923670  0.299557  1
  Fe  Fe24  1  0.725523  0.225360  0.322419  1
  Fe  Fe25  1  0.090497  0.590337  0.299557  1
  Fe  Fe26  1  0.058856  0.892026  0.322419  1
  Fe  Fe27  1  0.392190  0.558693  0.322419  1
  Fe  Fe28  1  0.957103  0.456920  0.276452  1
  Fe  Fe29  1  0.290436  0.123586  0.276452  1
  Fe  Fe30  1  0.257163  0.423670  0.299557  1
  Fe  Fe31  1  0.623770  0.790253  0.276452  1
  Fe  Fe32  1  0.590497  0.090337  0.299557  1
  Fe  Fe33  1  0.558856  0.392026  0.322419  1
  Fe  Fe34  1  0.923830  0.757003  0.299557  1
  Fe  Fe35  1  0.892190  0.058693  0.322419  1
  Fe  Fe36  1  0.225523  0.725360  0.322419  1
  Fe  Fe37  1  0.968135  0.301321  0.388812  1
  Fe  Fe38  1  0.301468  0.967988  0.388812  1
  Fe  Fe39  1  0.361805  0.361650  0.344411  1
  Fe  Fe40  1  0.634802  0.634654  0.388812  1
  Fe  Fe41  1  0.695138  0.028317  0.344411  1
  Fe  Fe42  1  0.665000  0.331514  0.366738  1
  Fe  Fe43  1  0.028471  0.694983  0.344411  1
  Fe  Fe44  1  0.998334  0.998181  0.366738  1
  Fe  Fe45  1  0.331667  0.664847  0.366738  1
  Fe  Fe46  1  0.831667  0.164847  0.366738  1
  Fe  Fe47  1  0.165000  0.831514  0.366738  1
  Fe  Fe48  1  0.134802  0.134654  0.388812  1
  Fe  Fe49  1  0.498334  0.498181  0.366738  1
  Fe  Fe50  1  0.468135  0.801321  0.388812  1
  Fe  Fe51  1  0.528471  0.194983  0.344411  1
  Fe  Fe52  1  0.801468  0.467988  0.388812  1
  Fe  Fe53  1  0.861805  0.861650  0.344411  1
  Fe  Fe54  1  0.195138  0.528317  0.344411  1
  Fe  Fe55  1  0.028471  0.194983  0.344411  1
  Fe  Fe56  1  0.361805  0.861650  0.344411  1
  Fe  Fe57  1  0.331667  0.164847  0.366738  1
  Fe  Fe58  1  0.695138  0.528317  0.344411  1
  Fe  Fe59  1  0.665000  0.831514  0.366738  1
  Fe  Fe60  1  0.634802  0.134654  0.388812  1
  Fe  Fe61  1  0.998334  0.498181  0.366738  1
  Fe  Fe62  1  0.968135  0.801321  0.388812  1
  Fe  Fe63  1  0.301468  0.467988  0.388812  1
  Fe  Fe64  1  0.861805  0.361650  0.344411  1
  Fe  Fe65  1  0.195138  0.028317  0.344411  1
  Fe  Fe66  1  0.165000  0.331514  0.366738  1
  Fe  Fe67  1  0.528471  0.694983  0.344411  1
  Fe  Fe68  1  0.498334  0.998181  0.366738  1
  Fe  Fe69  1  0.468135  0.301321  0.388812  1
  Fe  Fe70  1  0.831667  0.664847  0.366738  1
  Fe  Fe71  1  0.801468  0.967988  0.388812  1
  Fe  Fe72  1  0.134802  0.634654  0.388812  1
  Fe  Fe73  1  0.877741  0.210939  0.455353  1
  Fe  Fe74  1  0.211074  0.877605  0.455353  1
  Fe  Fe75  1  0.271355  0.271211  0.411038  1
  Fe  Fe76  1  0.544408  0.544272  0.455353  1
  Fe  Fe77  1  0.604688  0.937877  0.411038  1
  Fe  Fe78  1  0.574534  0.241061  0.433165  1
  Fe  Fe79  1  0.938021  0.604544  0.411038  1
  Fe  Fe80  1  0.907867  0.907727  0.433165  1
  Fe  Fe81  1  0.241200  0.574394  0.433165  1
  Fe  Fe82  1  0.741200  0.074394  0.433165  1
  Fe  Fe83  1  0.074534  0.741061  0.433165  1
  Fe  Fe84  1  0.044408  0.044272  0.455353  1
  Fe  Fe85  1  0.407867  0.407727  0.433165  1
  Fe  Fe86  1  0.377741  0.710939  0.455353  1
  Fe  Fe87  1  0.438021  0.104544  0.411038  1
  Fe  Fe88  1  0.711074  0.377605  0.455353  1
  Fe  Fe89  1  0.771355  0.771211  0.411038  1
  Fe  Fe90  1  0.104688  0.437877  0.411038  1
  Fe  Fe91  1  0.938021  0.104544  0.411038  1
  Fe  Fe92  1  0.271355  0.771211  0.411038  1
  Fe  Fe93  1  0.241200  0.074394  0.433165  1
  Fe  Fe94  1  0.604688  0.437877  0.411038  1
  Fe  Fe95  1  0.574534  0.741061  0.433165  1
  Fe  Fe96  1  0.544408  0.044272  0.455353  1
  Fe  Fe97  1  0.907867  0.407727  0.433165  1
  Fe  Fe98  1  0.877741  0.710939  0.455353  1
  Fe  Fe99  1  0.211074  0.377605  0.455353  1
  Fe  Fe100  1  0.771355  0.271211  0.411038  1
  Fe  Fe101  1  0.104688  0.937877  0.411038  1
  Fe  Fe102  1  0.074534  0.241061  0.433165  1
  Fe  Fe103  1  0.438021  0.604544  0.411038  1
  Fe  Fe104  1  0.407867  0.907727  0.433165  1
  Fe  Fe105  1  0.377741  0.210939  0.455353  1
  Fe  Fe106  1  0.741200  0.574394  0.433165  1
  Fe  Fe107  1  0.711074  0.877605  0.455353  1
  Fe  Fe108  1  0.044408  0.544272  0.455353  1
  Fe  Fe109  1  0.787330  0.120540  0.521842  1
  Fe  Fe110  1  0.120663  0.787207  0.521842  1
  Fe  Fe111  1  0.180932  0.180801  0.477505  1
  Fe  Fe112  1  0.453997  0.453874  0.521842  1
  Fe  Fe113  1  0.514266  0.847468  0.477505  1
  Fe  Fe114  1  0.484131  0.150671  0.499673  1
  Fe  Fe115  1  0.847599  0.514134  0.477505  1
  Fe  Fe116  1  0.817465  0.817337  0.499673  1
  Fe  Fe117  1  0.150798  0.484004  0.499673  1
  Fe  Fe118  1  0.650798  0.984004  0.499673  1
  Fe  Fe119  1  0.984131  0.650671  0.499673  1
  Fe  Fe120  1  0.953997  0.953874  0.521842  1
  Fe  Fe121  1  0.317465  0.317337  0.499673  1
  Fe  Fe122  1  0.287330  0.620540  0.521842  1
  Fe  Fe123  1  0.347599  0.014134  0.477505  1
  Fe  Fe124  1  0.620663  0.287207  0.521842  1
  Fe  Fe125  1  0.680932  0.680801  0.477505  1
  Fe  Fe126  1  0.014266  0.347468  0.477505  1
  Fe  Fe127  1  0.847599  0.014134  0.477505  1
  Fe  Fe128  1  0.180932  0.680801  0.477505  1
  Fe  Fe129  1  0.150798  0.984004  0.499673  1
  Fe  Fe130  1  0.514266  0.347468  0.477505  1
  Fe  Fe131  1  0.484131  0.650671  0.499673  1
  Fe  Fe132  1  0.453997  0.953874  0.521842  1
  Fe  Fe133  1  0.817465  0.317337  0.499673  1
  Fe  Fe134  1  0.787330  0.620540  0.521842  1
  Fe  Fe135  1  0.120663  0.287207  0.521842  1
  Fe  Fe136  1  0.680932  0.180801  0.477505  1
  Fe  Fe137  1  0.014266  0.847468  0.477505  1
  Fe  Fe138  1  0.984131  0.150671  0.499673  1
  Fe  Fe139  1  0.347599  0.514134  0.477505  1
  Fe  Fe140  1  0.317465  0.817337  0.499673  1
  Fe  Fe141  1  0.287330  0.120540  0.521842  1
  Fe  Fe142  1  0.650798  0.484004  0.499673  1
  Fe  Fe143  1  0.620663  0.787207  0.521842  1
  Fe  Fe144  1  0.953997  0.453874  0.521842  1
  Fe  Fe145  1  0.696908  0.030131  0.588309  1
  Fe  Fe146  1  0.030241  0.696797  0.588309  1
  Fe  Fe147  1  0.090522  0.090403  0.543994  1
  Fe  Fe148  1  0.363574  0.363464  0.588309  1
  Fe  Fe149  1  0.423855  0.757069  0.543994  1
  Fe  Fe150  1  0.393729  0.060280  0.566182  1
  Fe  Fe151  1  0.757188  0.423736  0.543994  1
  Fe  Fe152  1  0.727062  0.726947  0.566182  1
  Fe  Fe153  1  0.060396  0.393614  0.566182  1
  Fe  Fe154  1  0.560396  0.893614  0.566182  1
  Fe  Fe155  1  0.893729  0.560280  0.566182  1
  Fe  Fe156  1  0.863574  0.863464  0.588309  1
  Fe  Fe157  1  0.227062  0.226947  0.566182  1
  Fe  Fe158  1  0.196908  0.530131  0.588309  1
  Fe  Fe159  1  0.257188  0.923736  0.543994  1
  Fe  Fe160  1  0.530241  0.196797  0.588309  1
  Fe  Fe161  1  0.590522  0.590403  0.543994  1
  Fe  Fe162  1  0.923855  0.257069  0.543994  1
  Fe  Fe163  1  0.757188  0.923736  0.543994  1
  Fe  Fe164  1  0.090522  0.590403  0.543994  1
  Fe  Fe165  1  0.060396  0.893614  0.566182  1
  Fe  Fe166  1  0.423855  0.257069  0.543994  1
  Fe  Fe167  1  0.393729  0.560280  0.566182  1
  Fe  Fe168  1  0.363574  0.863464  0.588309  1
  Fe  Fe169  1  0.727062  0.226947  0.566182  1
  Fe  Fe170  1  0.696908  0.530131  0.588309  1
  Fe  Fe171  1  0.030241  0.196797  0.588309  1
  Fe  Fe172  1  0.590522  0.090403  0.543994  1
  Fe  Fe173  1  0.923855  0.757069  0.543994  1
  Fe  Fe174  1  0.893729  0.060280  0.566182  1
  Fe  Fe175  1  0.257188  0.423736  0.543994  1
  Fe  Fe176  1  0.227062  0.726947  0.566182  1
  Fe  Fe177  1  0.196908  0.030131  0.588309  1
  Fe  Fe178  1  0.560396  0.393614  0.566182  1
  Fe  Fe179  1  0.530241  0.696797  0.588309  1
  Fe  Fe180  1  0.863574  0.363464  0.588309  1
  Fe  Fe181  1  0.606458  0.939691  0.654936  1
  Fe  Fe182  1  0.939791  0.606358  0.654936  1
  Fe  Fe183  1  0.000128  0.000020  0.610535  1
  Fe  Fe184  1  0.273125  0.273025  0.654936  1
  Fe  Fe185  1  0.333461  0.666687  0.610535  1
  Fe  Fe186  1  0.303262  0.969827  0.632609  1
  Fe  Fe187  1  0.666794  0.333354  0.610535  1
  Fe  Fe188  1  0.636596  0.636494  0.632609  1
  Fe  Fe189  1  0.969929  0.303161  0.632609  1
  Fe  Fe190  1  0.469929  0.803161  0.632609  1
  Fe  Fe191  1  0.803262  0.469827  0.632609  1
  Fe  Fe192  1  0.773125  0.773025  0.654936  1
  Fe  Fe193  1  0.136596  0.136494  0.632609  1
  Fe  Fe194  1  0.106458  0.439691  0.654936  1
  Fe  Fe195  1  0.166794  0.833354  0.610535  1
  Fe  Fe196  1  0.439791  0.106358  0.654936  1
  Fe  Fe197  1  0.500128  0.500020  0.610535  1
  Fe  Fe198  1  0.833461  0.166687  0.610535  1
  Fe  Fe199  1  0.666794  0.833354  0.610535  1
  Fe  Fe200  1  0.000128  0.500020  0.610535  1
  Fe  Fe201  1  0.969929  0.803161  0.632609  1
  Fe  Fe202  1  0.333461  0.166687  0.610535  1
  Fe  Fe203  1  0.303262  0.469827  0.632609  1
  Fe  Fe204  1  0.273125  0.773025  0.654936  1
  Fe  Fe205  1  0.636596  0.136494  0.632609  1
  Fe  Fe206  1  0.606458  0.439691  0.654936  1
  Fe  Fe207  1  0.939791  0.106358  0.654936  1
  Fe  Fe208  1  0.500128  0.000020  0.610535  1
  Fe  Fe209  1  0.833461  0.666687  0.610535  1
  Fe  Fe210  1  0.803262  0.969827  0.632609  1
  Fe  Fe211  1  0.166794  0.333354  0.610535  1
  Fe  Fe212  1  0.136596  0.636494  0.632609  1
  Fe  Fe213  1  0.106458  0.939691  0.654936  1
  Fe  Fe214  1  0.469929  0.303161  0.632609  1
  Fe  Fe215  1  0.439791  0.606358  0.654936  1
  Fe  Fe216  1  0.773125  0.273025  0.654936  1
  Fe  Fe217  1  0.511160  0.844422  0.722895  1
  Fe  Fe218  1  0.844493  0.511088  0.722895  1
  Fe  Fe219  1  0.909406  0.909315  0.676928  1
  Fe  Fe220  1  0.177826  0.177755  0.722895  1
  Fe  Fe221  1  0.242740  0.575982  0.676928  1
  Fe  Fe222  1  0.211099  0.877671  0.699790  1
  Fe  Fe223  1  0.576073  0.242648  0.676928  1
  Fe  Fe224  1  0.544433  0.544338  0.699790  1
  Fe  Fe225  1  0.877766  0.211004  0.699790  1
  Fe  Fe226  1  0.377766  0.711004  0.699790  1
  Fe  Fe227  1  0.711099  0.377671  0.699790  1
  Fe  Fe228  1  0.677826  0.677755  0.722895  1
  Fe  Fe229  1  0.044433  0.044338  0.699790  1
  Fe  Fe230  1  0.011160  0.344422  0.722895  1
  Fe  Fe231  1  0.076073  0.742648  0.676928  1
  Fe  Fe232  1  0.344493  0.011088  0.722895  1
  Fe  Fe233  1  0.409406  0.409315  0.676928  1
  Fe  Fe234  1  0.742740  0.075982  0.676928  1
  Fe  Fe235  1  0.576073  0.742648  0.676928  1
  Fe  Fe236  1  0.909406  0.409315  0.676928  1
  Fe  Fe237  1  0.877766  0.711004  0.699790  1
  Fe  Fe238  1  0.242740  0.075982  0.676928  1
  Fe  Fe239  1  0.211099  0.377671  0.699790  1
  Fe  Fe240  1  0.177826  0.677755  0.722895  1
  Fe  Fe241  1  0.544433  0.044338  0.699790  1
  Fe  Fe242  1  0.511160  0.344422  0.722895  1
  Fe  Fe243  1  0.844493  0.011088  0.722895  1
  Fe  Fe244  1  0.409406  0.909315  0.676928  1
  Fe  Fe245  1  0.742740  0.575982  0.676928  1
  Fe  Fe246  1  0.711099  0.877671  0.699790  1
  Fe  Fe247  1  0.076073  0.242648  0.676928  1
  Fe  Fe248  1  0.044433  0.544338  0.699790  1
  Fe  Fe249  1  0.011160  0.844422  0.722895  1
  Fe  Fe250  1  0.377766  0.211004  0.699790  1
  Fe  Fe251  1  0.344493  0.511088  0.722895  1
  Fe  Fe252  1  0.677826  0.177755  0.722895  1
