# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.21578380
_cell_length_b   13.47845268
_cell_length_c   46.91843213
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07209575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6748.33548188
_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  0.959171  0.506495  0.272429  1
  Fe  Fe2  1  0.292504  0.173162  0.272429  1
  Fe  Fe3  1  0.179315  0.487288  0.292402  1
  Fe  Fe4  1  0.568037  0.498784  0.282369  1
  Fe  Fe5  1  0.901370  0.165451  0.282369  1
  Fe  Fe6  1  0.234704  0.832118  0.282369  1
  Fe  Fe7  1  0.625837  0.839828  0.272429  1
  Fe  Fe8  1  0.512648  0.153955  0.292402  1
  Fe  Fe9  1  0.845981  0.820622  0.292402  1
  Fe  Fe10  1  0.031646  0.666976  0.278658  1
  Fe  Fe11  1  0.364979  0.333643  0.278658  1
  Fe  Fe12  1  0.253064  0.647829  0.298750  1
  Fe  Fe13  1  0.640338  0.657805  0.288869  1
  Fe  Fe14  1  0.973671  0.324472  0.288869  1
  Fe  Fe15  1  0.307004  0.991139  0.288869  1
  Fe  Fe16  1  0.698313  1.000309  0.278658  1
  Fe  Fe17  1  0.586398  0.314495  0.298750  1
  Fe  Fe18  1  0.919731  0.981162  0.298750  1
  Fe  Fe19  1  0.785399  0.477903  0.303359  1
  Fe  Fe20  1  0.118732  0.144569  0.303359  1
  Fe  Fe21  1  0.005019  0.458350  0.325958  1
  Fe  Fe22  1  0.395918  0.468870  0.314277  1
  Fe  Fe23  1  0.729251  0.135537  0.314277  1
  Fe  Fe24  1  0.062585  0.802204  0.314277  1
  Fe  Fe25  1  0.452065  0.811236  0.303359  1
  Fe  Fe26  1  0.338352  0.125016  0.325958  1
  Fe  Fe27  1  0.671686  0.791683  0.325958  1
  Fe  Fe28  1  0.858084  0.638604  0.311345  1
  Fe  Fe29  1  0.191418  0.305271  0.311345  1
  Fe  Fe30  1  0.078616  0.618770  0.333001  1
  Fe  Fe31  1  0.467695  0.628956  0.321751  1
  Fe  Fe32  1  0.801028  0.295623  0.321751  1
  Fe  Fe33  1  0.134361  0.962290  0.321751  1
  Fe  Fe34  1  0.524751  0.971937  0.311345  1
  Fe  Fe35  1  0.411950  0.285436  0.333001  1
  Fe  Fe36  1  0.745283  0.952103  0.333001  1
  Fe  Fe37  1  0.613521  0.448320  0.336329  1
  Fe  Fe38  1  0.946855  0.114986  0.336329  1
  Fe  Fe39  1  0.830977  0.429348  0.357909  1
  Fe  Fe40  1  0.222701  0.439095  0.347203  1
  Fe  Fe41  1  0.556035  0.105762  0.347203  1
  Fe  Fe42  1  0.889368  0.772428  0.347203  1
  Fe  Fe43  1  0.280188  0.781653  0.336329  1
  Fe  Fe44  1  0.164311  0.096015  0.357909  1
  Fe  Fe45  1  0.497644  0.762682  0.357909  1
  Fe  Fe46  1  0.686508  0.608863  0.343803  1
  Fe  Fe47  1  0.019841  0.275530  0.343803  1
  Fe  Fe48  1  0.904802  0.589584  0.365085  1
  Fe  Fe49  1  0.295810  0.599182  0.354173  1
  Fe  Fe50  1  0.629144  0.265848  0.354173  1
  Fe  Fe51  1  0.962477  0.932515  0.354173  1
  Fe  Fe52  1  0.353175  0.942196  0.343803  1
  Fe  Fe53  1  0.238135  0.256250  0.365085  1
  Fe  Fe54  1  0.571468  0.922917  0.365085  1
  Fe  Fe55  1  0.440210  0.419685  0.368529  1
  Fe  Fe56  1  0.773543  0.086351  0.368529  1
  Fe  Fe57  1  0.657676  0.400095  0.390100  1
  Fe  Fe58  1  0.048855  0.409953  0.379490  1
  Fe  Fe59  1  0.382188  0.076619  0.379490  1
  Fe  Fe60  1  0.715522  0.743286  0.379490  1
  Fe  Fe61  1  0.106877  0.753018  0.368529  1
  Fe  Fe62  1  0.991009  0.066762  0.390100  1
  Fe  Fe63  1  0.324342  0.733428  0.390100  1
  Fe  Fe64  1  0.513752  0.579745  0.375738  1
  Fe  Fe65  1  0.847086  0.246412  0.375738  1
  Fe  Fe66  1  0.731709  0.560347  0.397304  1
  Fe  Fe67  1  0.122926  0.570203  0.386525  1
  Fe  Fe68  1  0.456260  0.236869  0.386525  1
  Fe  Fe69  1  0.789593  0.903536  0.386525  1
  Fe  Fe70  1  0.180419  0.913078  0.375738  1
  Fe  Fe71  1  0.065042  0.227013  0.397304  1
  Fe  Fe72  1  0.398375  0.893680  0.397304  1
  Fe  Fe73  1  0.266767  0.390502  0.400906  1
  Fe  Fe74  1  0.600101  0.057168  0.400906  1
  Fe  Fe75  1  0.484505  0.371082  0.422354  1
  Fe  Fe76  1  0.875441  0.380730  0.411637  1
  Fe  Fe77  1  0.208775  0.047396  0.411637  1
  Fe  Fe78  1  0.542108  0.714063  0.411637  1
  Fe  Fe79  1  0.933434  0.723835  0.400906  1
  Fe  Fe80  1  0.817839  0.037749  0.422354  1
  Fe  Fe81  1  0.151172  0.704416  0.422354  1
  Fe  Fe82  1  0.340803  0.550677  0.407952  1
  Fe  Fe83  1  0.674136  0.217343  0.407952  1
  Fe  Fe84  1  0.558508  0.531300  0.429451  1
  Fe  Fe85  1  0.949552  0.541091  0.418744  1
  Fe  Fe86  1  0.282886  0.207758  0.418744  1
  Fe  Fe87  1  0.616219  0.874424  0.418744  1
  Fe  Fe88  1  0.007470  0.884010  0.407952  1
  Fe  Fe89  1  0.891842  0.197966  0.429451  1
  Fe  Fe90  1  0.225175  0.864633  0.429451  1
  Fe  Fe91  1  0.093308  0.361430  0.433121  1
  Fe  Fe92  1  0.426641  0.028097  0.433121  1
  Fe  Fe93  1  0.311152  0.342040  0.454587  1
  Fe  Fe94  1  0.702220  0.351673  0.443833  1
  Fe  Fe95  1  0.035554  0.018339  0.443833  1
  Fe  Fe96  1  0.368887  0.685006  0.443833  1
  Fe  Fe97  1  0.759975  0.694763  0.433121  1
  Fe  Fe98  1  0.644485  0.008706  0.454587  1
  Fe  Fe99  1  0.977819  0.675373  0.454587  1
  Fe  Fe100  1  0.167434  0.521696  0.440187  1
  Fe  Fe101  1  0.500768  0.188362  0.440187  1
  Fe  Fe102  1  0.385228  0.502280  0.461659  1
  Fe  Fe103  1  0.776298  0.511960  0.450940  1
  Fe  Fe104  1  0.109631  0.178626  0.450940  1
  Fe  Fe105  1  0.442964  0.845293  0.450940  1
  Fe  Fe106  1  0.834101  0.855029  0.440187  1
  Fe  Fe107  1  0.718562  0.168947  0.461659  1
  Fe  Fe108  1  0.051895  0.835614  0.461659  1
  Fe  Fe109  1  0.920009  0.332313  0.465320  1
  Fe  Fe110  1  0.253342  0.998979  0.465320  1
  Fe  Fe111  1  0.137822  0.312961  0.486795  1
  Fe  Fe112  1  0.528943  0.322634  0.476057  1
  Fe  Fe113  1  0.862276  0.989301  0.476057  1
  Fe  Fe114  1  0.195610  0.655968  0.476057  1
  Fe  Fe115  1  0.586675  0.665646  0.465320  1
  Fe  Fe116  1  0.471155  0.979627  0.486795  1
  Fe  Fe117  1  0.804488  0.646294  0.486795  1
  Fe  Fe118  1  0.994112  0.492615  0.472409  1
  Fe  Fe119  1  0.327445  0.159282  0.472409  1
  Fe  Fe120  1  0.211911  0.473239  0.493878  1
  Fe  Fe121  1  0.603015  0.482888  0.483138  1
  Fe  Fe122  1  0.936349  0.149555  0.483138  1
  Fe  Fe123  1  0.269682  0.816222  0.483138  1
  Fe  Fe124  1  0.660778  0.825949  0.472409  1
  Fe  Fe125  1  0.545245  0.139906  0.493878  1
  Fe  Fe126  1  0.878578  0.806573  0.493878  1
  Fe  Fe127  1  0.746727  0.303243  0.497531  1
  Fe  Fe128  1  0.080061  0.969909  0.497531  1
  Fe  Fe129  1  0.964527  0.283867  0.519000  1
  Fe  Fe130  1  0.355623  0.293594  0.508271  1
  Fe  Fe131  1  0.688957  0.960260  0.508271  1
  Fe  Fe132  1  0.022290  0.626927  0.508271  1
  Fe  Fe133  1  0.413394  0.636576  0.497531  1
  Fe  Fe134  1  0.297861  0.950533  0.519000  1
  Fe  Fe135  1  0.631194  0.617200  0.519000  1
  Fe  Fe136  1  0.820817  0.463521  0.504614  1
  Fe  Fe137  1  0.154151  0.130188  0.504614  1
  Fe  Fe138  1  0.038630  0.444169  0.526089  1
  Fe  Fe139  1  0.429696  0.453848  0.515351  1
  Fe  Fe140  1  0.763029  0.120514  0.515351  1
  Fe  Fe141  1  0.096362  0.787181  0.515351  1
  Fe  Fe142  1  0.487484  0.796855  0.504614  1
  Fe  Fe143  1  0.371963  0.110836  0.526089  1
  Fe  Fe144  1  0.705297  0.777503  0.526089  1
  Fe  Fe145  1  0.573410  0.274202  0.529749  1
  Fe  Fe146  1  0.906744  0.940868  0.529749  1
  Fe  Fe147  1  0.791204  0.254786  0.551222  1
  Fe  Fe148  1  0.182341  0.264522  0.540468  1
  Fe  Fe149  1  0.515674  0.931189  0.540468  1
  Fe  Fe150  1  0.849008  0.597855  0.540468  1
  Fe  Fe151  1  0.240077  0.607535  0.529749  1
  Fe  Fe152  1  0.124538  0.921453  0.551222  1
  Fe  Fe153  1  0.457871  0.588120  0.551222  1
  Fe  Fe154  1  0.647487  0.434442  0.536822  1
  Fe  Fe155  1  0.980820  0.101109  0.536822  1
  Fe  Fe156  1  0.865331  0.415052  0.558287  1
  Fe  Fe157  1  0.256418  0.424809  0.547576  1
  Fe  Fe158  1  0.589752  0.091476  0.547576  1
  Fe  Fe159  1  0.923085  0.758143  0.547576  1
  Fe  Fe160  1  0.314153  0.767776  0.536822  1
  Fe  Fe161  1  0.198664  0.081719  0.558287  1
  Fe  Fe162  1  0.531998  0.748385  0.558287  1
  Fe  Fe163  1  0.400130  0.245182  0.561958  1
  Fe  Fe164  1  0.733464  0.911849  0.561958  1
  Fe  Fe165  1  0.617836  0.225805  0.583457  1
  Fe  Fe166  1  0.009086  0.235391  0.572665  1
  Fe  Fe167  1  0.342420  0.902058  0.572665  1
  Fe  Fe168  1  0.675753  0.568724  0.572665  1
  Fe  Fe169  1  0.066797  0.578516  0.561958  1
  Fe  Fe170  1  0.951169  0.892472  0.583457  1
  Fe  Fe171  1  0.284502  0.559139  0.583457  1
  Fe  Fe172  1  0.474133  0.405399  0.569054  1
  Fe  Fe173  1  0.807467  0.072066  0.569054  1
  Fe  Fe174  1  0.691871  0.385980  0.590503  1
  Fe  Fe175  1  0.083197  0.395752  0.579772  1
  Fe  Fe176  1  0.416531  0.062419  0.579772  1
  Fe  Fe177  1  0.749864  0.729086  0.579772  1
  Fe  Fe178  1  0.140800  0.738733  0.569054  1
  Fe  Fe179  1  0.025205  0.052647  0.590503  1
  Fe  Fe180  1  0.358538  0.719314  0.590503  1
  Fe  Fe181  1  0.226930  0.216135  0.594105  1
  Fe  Fe182  1  0.560263  0.882802  0.594105  1
  Fe  Fe183  1  0.444886  0.196737  0.615671  1
  Fe  Fe184  1  0.835712  0.206279  0.604884  1
  Fe  Fe185  1  0.169046  0.872946  0.604884  1
  Fe  Fe186  1  0.502379  0.539613  0.604884  1
  Fe  Fe187  1  0.893597  0.549469  0.594105  1
  Fe  Fe188  1  0.778220  0.863404  0.615671  1
  Fe  Fe189  1  0.111553  0.530070  0.615671  1
  Fe  Fe190  1  0.300963  0.376387  0.601309  1
  Fe  Fe191  1  0.634296  0.043054  0.601309  1
  Fe  Fe192  1  0.518429  0.356797  0.622880  1
  Fe  Fe193  1  0.909784  0.366529  0.611919  1
  Fe  Fe194  1  0.243117  0.033196  0.611919  1
  Fe  Fe195  1  0.576450  0.699863  0.611919  1
  Fe  Fe196  1  0.967630  0.709720  0.601309  1
  Fe  Fe197  1  0.851762  0.023464  0.622880  1
  Fe  Fe198  1  0.185095  0.690131  0.622880  1
  Fe  Fe199  1  0.053837  0.186898  0.626324  1
  Fe  Fe200  1  0.387170  0.853565  0.626324  1
  Fe  Fe201  1  0.272131  0.167619  0.647606  1
  Fe  Fe202  1  0.662828  0.177300  0.637236  1
  Fe  Fe203  1  0.996162  0.843967  0.637236  1
  Fe  Fe204  1  0.329495  0.510634  0.637236  1
  Fe  Fe205  1  0.720504  0.520232  0.626324  1
  Fe  Fe206  1  0.605464  0.834286  0.647606  1
  Fe  Fe207  1  0.938797  0.500952  0.647606  1
  Fe  Fe208  1  0.127661  0.347134  0.633500  1
  Fe  Fe209  1  0.460995  0.013800  0.633500  1
  Fe  Fe210  1  0.345117  0.328162  0.655080  1
  Fe  Fe211  1  0.735937  0.337387  0.644206  1
  Fe  Fe212  1  0.069271  0.004054  0.644206  1
  Fe  Fe213  1  0.402604  0.670720  0.644206  1
  Fe  Fe214  1  0.794328  0.680467  0.633500  1
  Fe  Fe215  1  0.678451  0.994829  0.655080  1
  Fe  Fe216  1  0.011784  0.661496  0.655080  1
  Fe  Fe217  1  0.880022  0.157712  0.658408  1
  Fe  Fe218  1  0.213356  0.824379  0.658408  1
  Fe  Fe219  1  0.100555  0.137878  0.680064  1
  Fe  Fe220  1  0.490944  0.147526  0.669658  1
  Fe  Fe221  1  0.824277  0.814192  0.669658  1
  Fe  Fe222  1  0.157611  0.480859  0.669658  1
  Fe  Fe223  1  0.546689  0.491046  0.658408  1
  Fe  Fe224  1  0.433888  0.804545  0.680064  1
  Fe  Fe225  1  0.767221  0.471211  0.680064  1
  Fe  Fe226  1  0.953620  0.318132  0.665450  1
  Fe  Fe227  1  0.286953  0.984799  0.665450  1
  Fe  Fe228  1  0.173240  0.298579  0.688050  1
  Fe  Fe229  1  0.562721  0.307612  0.677132  1
  Fe  Fe230  1  0.896054  0.974278  0.677132  1
  Fe  Fe231  1  0.229387  0.640945  0.677132  1
  Fe  Fe232  1  0.620287  0.651466  0.665450  1
  Fe  Fe233  1  0.506573  0.965246  0.688050  1
  Fe  Fe234  1  0.839907  0.631913  0.688050  1
  Fe  Fe235  1  0.705574  0.128653  0.692659  1
  Fe  Fe236  1  0.038908  0.795320  0.692659  1
  Fe  Fe237  1  0.926993  0.109506  0.712751  1
  Fe  Fe238  1  0.318301  0.118677  0.702539  1
  Fe  Fe239  1  0.651634  0.785343  0.702539  1
  Fe  Fe240  1  0.984968  0.452010  0.702539  1
  Fe  Fe241  1  0.372241  0.461986  0.692659  1
  Fe  Fe242  1  0.260326  0.776173  0.712751  1
  Fe  Fe243  1  0.593659  0.442839  0.712751  1
  Fe  Fe244  1  0.779324  0.289194  0.699006  1
  Fe  Fe245  1  0.112657  0.955860  0.699006  1
  Fe  Fe246  1  0.999468  0.269987  0.718980  1
  Fe  Fe247  1  0.390602  0.277698  0.709040  1
  Fe  Fe248  1  0.723935  0.944364  0.709040  1
  Fe  Fe249  1  0.057268  0.611031  0.709040  1
  Fe  Fe250  1  0.445991  0.622527  0.699006  1
  Fe  Fe251  1  0.332801  0.936654  0.718980  1
  Fe  Fe252  1  0.666135  0.603320  0.718980  1
