# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.61090512
_cell_length_b   17.06124455
_cell_length_c   16.99500227
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   67.58908947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe335
_cell_volume   4184.60493592
_cell_formula_units_Z   335
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  0.063533  0.047690  0.312250  1
  Fe  Fe2  1  0.063533  0.047690  0.562570  1
  Fe  Fe3  1  0.063533  0.047690  0.812891  1
  Fe  Fe4  1  0.920901  0.190260  0.062570  1
  Fe  Fe5  1  0.920738  0.190450  0.312414  1
  Fe  Fe6  1  0.920697  0.190522  0.562570  1
  Fe  Fe7  1  0.920738  0.190450  0.812727  1
  Fe  Fe8  1  0.778004  0.333218  0.062570  1
  Fe  Fe9  1  0.777861  0.333345  0.312523  1
  Fe  Fe10  1  0.777837  0.333380  0.562570  1
  Fe  Fe11  1  0.777861  0.333345  0.812618  1
  Fe  Fe12  1  0.635007  0.476211  0.062570  1
  Fe  Fe13  1  0.634975  0.476242  0.312549  1
  Fe  Fe14  1  0.634967  0.476252  0.562570  1
  Fe  Fe15  1  0.634975  0.476242  0.812592  1
  Fe  Fe16  1  0.492053  0.619164  0.062570  1
  Fe  Fe17  1  0.492084  0.619132  0.312549  1
  Fe  Fe18  1  0.492094  0.619124  0.562570  1
  Fe  Fe19  1  0.492084  0.619132  0.812592  1
  Fe  Fe20  1  0.349060  0.762160  0.062570  1
  Fe  Fe21  1  0.349185  0.762019  0.312524  1
  Fe  Fe22  1  0.349222  0.761994  0.562570  1
  Fe  Fe23  1  0.349185  0.762019  0.812617  1
  Fe  Fe24  1  0.206095  0.905068  0.062570  1
  Fe  Fe25  1  0.206288  0.904900  0.312414  1
  Fe  Fe26  1  0.206364  0.904854  0.562570  1
  Fe  Fe27  1  0.206288  0.904900  0.812727  1
  Fe  Fe28  1  0.229883  0.047742  0.062570  1
  Fe  Fe29  1  0.230094  0.047720  0.312414  1
  Fe  Fe30  1  0.230172  0.047693  0.562570  1
  Fe  Fe31  1  0.230094  0.047720  0.812727  1
  Fe  Fe32  1  0.087359  0.190257  0.062570  1
  Fe  Fe33  1  0.087363  0.190448  0.312414  1
  Fe  Fe34  1  0.087343  0.190520  0.562570  1
  Fe  Fe35  1  0.087363  0.190448  0.812727  1
  Fe  Fe36  1  0.944615  0.333103  0.062570  1
  Fe  Fe37  1  0.944525  0.333314  0.312506  1
  Fe  Fe38  1  0.944501  0.333371  0.562570  1
  Fe  Fe39  1  0.944525  0.333314  0.812635  1
  Fe  Fe40  1  0.801695  0.476170  0.062570  1
  Fe  Fe41  1  0.801652  0.476226  0.312551  1
  Fe  Fe42  1  0.801639  0.476244  0.562570  1
  Fe  Fe43  1  0.801652  0.476226  0.812590  1
  Fe  Fe44  1  0.658766  0.619119  0.062570  1
  Fe  Fe45  1  0.658768  0.619119  0.312556  1
  Fe  Fe46  1  0.658769  0.619119  0.562570  1
  Fe  Fe47  1  0.658768  0.619119  0.812585  1
  Fe  Fe48  1  0.515815  0.762050  0.062570  1
  Fe  Fe49  1  0.515874  0.762003  0.312551  1
  Fe  Fe50  1  0.515894  0.761989  0.562570  1
  Fe  Fe51  1  0.515874  0.762003  0.812590  1
  Fe  Fe52  1  0.372737  0.904988  0.062570  1
  Fe  Fe53  1  0.372962  0.904881  0.312506  1
  Fe  Fe54  1  0.373022  0.904851  0.562570  1
  Fe  Fe55  1  0.372962  0.904881  0.812635  1
  Fe  Fe56  1  0.396670  0.047694  0.062570  1
  Fe  Fe57  1  0.396808  0.047707  0.312522  1
  Fe  Fe58  1  0.396843  0.047696  0.562570  1
  Fe  Fe59  1  0.396808  0.047707  0.812619  1
  Fe  Fe60  1  0.253858  0.190422  0.062570  1
  Fe  Fe61  1  0.253989  0.190527  0.312513  1
  Fe  Fe62  1  0.253997  0.190534  0.562570  1
  Fe  Fe63  1  0.253989  0.190527  0.812628  1
  Fe  Fe64  1  0.111127  0.333214  0.062570  1
  Fe  Fe65  1  0.111162  0.333341  0.312524  1
  Fe  Fe66  1  0.111155  0.333377  0.562570  1
  Fe  Fe67  1  0.111162  0.333341  0.812617  1
  Fe  Fe68  1  0.968321  0.476175  0.062570  1
  Fe  Fe69  1  0.968310  0.476226  0.312550  1
  Fe  Fe70  1  0.968304  0.476244  0.562570  1
  Fe  Fe71  1  0.968310  0.476226  0.812591  1
  Fe  Fe72  1  0.825460  0.619118  0.062570  1
  Fe  Fe73  1  0.825448  0.619118  0.312558  1
  Fe  Fe74  1  0.825444  0.619118  0.562570  1
  Fe  Fe75  1  0.825448  0.619118  0.812583  1
  Fe  Fe76  1  0.682569  0.762011  0.062570  1
  Fe  Fe77  1  0.682575  0.761993  0.312559  1
  Fe  Fe78  1  0.682578  0.761985  0.562570  1
  Fe  Fe79  1  0.682575  0.761993  0.812581  1
  Fe  Fe80  1  0.539637  0.904878  0.062570  1
  Fe  Fe81  1  0.539690  0.904856  0.312550  1
  Fe  Fe82  1  0.539707  0.904846  0.562570  1
  Fe  Fe83  1  0.539690  0.904856  0.812591  1
  Fe  Fe84  1  0.563529  0.047699  0.062570  1
  Fe  Fe85  1  0.563528  0.047702  0.312544  1
  Fe  Fe86  1  0.563530  0.047697  0.562570  1
  Fe  Fe87  1  0.563528  0.047702  0.812597  1
  Fe  Fe88  1  0.420634  0.190517  0.062570  1
  Fe  Fe89  1  0.420667  0.190544  0.312548  1
  Fe  Fe90  1  0.420670  0.190544  0.562570  1
  Fe  Fe91  1  0.420667  0.190544  0.812593  1
  Fe  Fe92  1  0.277790  0.333341  0.062570  1
  Fe  Fe93  1  0.277817  0.333385  0.312549  1
  Fe  Fe94  1  0.277816  0.333393  0.562570  1
  Fe  Fe95  1  0.277817  0.333385  0.812592  1
  Fe  Fe96  1  0.134955  0.476212  0.062570  1
  Fe  Fe97  1  0.134965  0.476237  0.312549  1
  Fe  Fe98  1  0.134964  0.476250  0.562570  1
  Fe  Fe99  1  0.134965  0.476237  0.812592  1
  Fe  Fe100  1  0.992123  0.619151  0.062570  1
  Fe  Fe101  1  0.992117  0.619126  0.312550  1
  Fe  Fe102  1  0.992112  0.619121  0.562570  1
  Fe  Fe103  1  0.992117  0.619126  0.812591  1
  Fe  Fe104  1  0.849288  0.762051  0.062570  1
  Fe  Fe105  1  0.849266  0.762004  0.312552  1
  Fe  Fe106  1  0.849257  0.761989  0.562570  1
  Fe  Fe107  1  0.849266  0.762004  0.812589  1
  Fe  Fe108  1  0.706440  0.904879  0.062570  1
  Fe  Fe109  1  0.706405  0.904858  0.312550  1
  Fe  Fe110  1  0.706396  0.904847  0.562570  1
  Fe  Fe111  1  0.706405  0.904858  0.812591  1
  Fe  Fe112  1  0.730391  0.047697  0.062570  1
  Fe  Fe113  1  0.730243  0.047710  0.312522  1
  Fe  Fe114  1  0.730218  0.047699  0.562570  1
  Fe  Fe115  1  0.730243  0.047710  0.812619  1
  Fe  Fe116  1  0.587407  0.190519  0.062570  1
  Fe  Fe117  1  0.587353  0.190545  0.312548  1
  Fe  Fe118  1  0.587351  0.190545  0.562570  1
  Fe  Fe119  1  0.587353  0.190545  0.812593  1
  Fe  Fe120  1  0.444493  0.333378  0.062570  1
  Fe  Fe121  1  0.444487  0.333397  0.312554  1
  Fe  Fe122  1  0.444487  0.333399  0.562570  1
  Fe  Fe123  1  0.444487  0.333397  0.812587  1
  Fe  Fe124  1  0.301615  0.476255  0.062570  1
  Fe  Fe125  1  0.301626  0.476254  0.312554  1
  Fe  Fe126  1  0.301627  0.476258  0.562570  1
  Fe  Fe127  1  0.301626  0.476254  0.812587  1
  Fe  Fe128  1  0.158757  0.619175  0.062570  1
  Fe  Fe129  1  0.158772  0.619123  0.312548  1
  Fe  Fe130  1  0.158771  0.619123  0.562570  1
  Fe  Fe131  1  0.158772  0.619123  0.812593  1
  Fe  Fe132  1  0.015945  0.762158  0.062570  1
  Fe  Fe133  1  0.015939  0.762019  0.312524  1
  Fe  Fe134  1  0.015923  0.761994  0.562570  1
  Fe  Fe135  1  0.015939  0.762019  0.812617  1
  Fe  Fe136  1  0.873247  0.904991  0.062570  1
  Fe  Fe137  1  0.873112  0.904883  0.312506  1
  Fe  Fe138  1  0.873076  0.904853  0.562570  1
  Fe  Fe139  1  0.873112  0.904883  0.812635  1
  Fe  Fe140  1  0.897139  0.047746  0.062570  1
  Fe  Fe141  1  0.896946  0.047723  0.312414  1
  Fe  Fe142  1  0.896891  0.047695  0.562570  1
  Fe  Fe143  1  0.896946  0.047723  0.812727  1
  Fe  Fe144  1  0.754263  0.190427  0.062570  1
  Fe  Fe145  1  0.754044  0.190531  0.312513  1
  Fe  Fe146  1  0.754031  0.190537  0.562570  1
  Fe  Fe147  1  0.754044  0.190531  0.812628  1
  Fe  Fe148  1  0.611228  0.333345  0.062570  1
  Fe  Fe149  1  0.611167  0.333389  0.312549  1
  Fe  Fe150  1  0.611162  0.333395  0.562570  1
  Fe  Fe151  1  0.611167  0.333389  0.812592  1
  Fe  Fe152  1  0.468297  0.476257  0.062570  1
  Fe  Fe153  1  0.468294  0.476258  0.312554  1
  Fe  Fe154  1  0.468295  0.476260  0.562570  1
  Fe  Fe155  1  0.468294  0.476258  0.812587  1
  Fe  Fe156  1  0.325385  0.619186  0.062570  1
  Fe  Fe157  1  0.325423  0.619129  0.312549  1
  Fe  Fe158  1  0.325429  0.619126  0.562570  1
  Fe  Fe159  1  0.325423  0.619129  0.812592  1
  Fe  Fe160  1  0.182478  0.762212  0.062570  1
  Fe  Fe161  1  0.182565  0.762007  0.312513  1
  Fe  Fe162  1  0.182571  0.761995  0.562570  1
  Fe  Fe163  1  0.182565  0.762007  0.812628  1
  Fe  Fe164  1  0.039820  0.905070  0.062570  1
  Fe  Fe165  1  0.039768  0.904901  0.312414  1
  Fe  Fe166  1  0.039730  0.904855  0.562570  1
  Fe  Fe167  1  0.039768  0.904901  0.812727  1
  Fe  Fe168  1  0.960536  0.095227  0.187352  1
  Fe  Fe169  1  0.960397  0.095292  0.437481  1
  Fe  Fe170  1  0.960397  0.095292  0.687660  1
  Fe  Fe171  1  0.960536  0.095227  0.937789  1
  Fe  Fe172  1  0.817738  0.237993  0.187464  1
  Fe  Fe173  1  0.817546  0.238136  0.437526  1
  Fe  Fe174  1  0.817546  0.238136  0.687615  1
  Fe  Fe175  1  0.817738  0.237993  0.937677  1
  Fe  Fe176  1  0.674730  0.380955  0.187546  1
  Fe  Fe177  1  0.674669  0.381006  0.437554  1
  Fe  Fe178  1  0.674669  0.381006  0.687587  1
  Fe  Fe179  1  0.674730  0.380955  0.937595  1
  Fe  Fe180  1  0.531793  0.523883  0.187554  1
  Fe  Fe181  1  0.531789  0.523882  0.437559  1
  Fe  Fe182  1  0.531789  0.523882  0.687582  1
  Fe  Fe183  1  0.531793  0.523883  0.937587  1
  Fe  Fe184  1  0.388865  0.666819  0.187546  1
  Fe  Fe185  1  0.388914  0.666760  0.437554  1
  Fe  Fe186  1  0.388914  0.666760  0.687587  1
  Fe  Fe187  1  0.388865  0.666819  0.937595  1
  Fe  Fe188  1  0.245910  0.809823  0.187465  1
  Fe  Fe189  1  0.246045  0.809637  0.437527  1
  Fe  Fe190  1  0.246045  0.809637  0.687614  1
  Fe  Fe191  1  0.245910  0.809823  0.937676  1
  Fe  Fe192  1  0.103146  0.952619  0.187352  1
  Fe  Fe193  1  0.103200  0.952488  0.437481  1
  Fe  Fe194  1  0.103200  0.952488  0.687660  1
  Fe  Fe195  1  0.103146  0.952619  0.937789  1
  Fe  Fe196  1  0.126919  0.095225  0.187352  1
  Fe  Fe197  1  0.127003  0.095290  0.437481  1
  Fe  Fe198  1  0.127003  0.095290  0.687660  1
  Fe  Fe199  1  0.126919  0.095225  0.937789  1
  Fe  Fe200  1  0.984271  0.237925  0.187409  1
  Fe  Fe201  1  0.984182  0.238134  0.437509  1
  Fe  Fe202  1  0.984182  0.238134  0.687632  1
  Fe  Fe203  1  0.984271  0.237925  0.937732  1
  Fe  Fe204  1  0.841382  0.380946  0.187546  1
  Fe  Fe205  1  0.841331  0.381003  0.437547  1
  Fe  Fe206  1  0.841331  0.381003  0.687594  1
  Fe  Fe207  1  0.841382  0.380946  0.937595  1
  Fe  Fe208  1  0.698477  0.523861  0.187557  1
  Fe  Fe209  1  0.698461  0.523875  0.437560  1
  Fe  Fe210  1  0.698461  0.523875  0.687581  1
  Fe  Fe211  1  0.698477  0.523861  0.937584  1
  Fe  Fe212  1  0.555574  0.666762  0.187557  1
  Fe  Fe213  1  0.555589  0.666746  0.437560  1
  Fe  Fe214  1  0.555589  0.666746  0.687581  1
  Fe  Fe215  1  0.555574  0.666762  0.937584  1
  Fe  Fe216  1  0.412658  0.809667  0.187547  1
  Fe  Fe217  1  0.412717  0.809614  0.437547  1
  Fe  Fe218  1  0.412717  0.809614  0.687594  1
  Fe  Fe219  1  0.412658  0.809667  0.937594  1
  Fe  Fe220  1  0.269623  0.952572  0.187409  1
  Fe  Fe221  1  0.269848  0.952467  0.437509  1
  Fe  Fe222  1  0.269848  0.952467  0.687632  1
  Fe  Fe223  1  0.269623  0.952572  0.937732  1
  Fe  Fe224  1  0.293494  0.095246  0.187464  1
  Fe  Fe225  1  0.293659  0.095293  0.437526  1
  Fe  Fe226  1  0.293659  0.095293  0.687615  1
  Fe  Fe227  1  0.293494  0.095246  0.937677  1
  Fe  Fe228  1  0.150743  0.237993  0.187464  1
  Fe  Fe229  1  0.150816  0.238135  0.437527  1
  Fe  Fe230  1  0.150816  0.238135  0.687614  1
  Fe  Fe231  1  0.150743  0.237993  0.937677  1
  Fe  Fe232  1  0.007976  0.380951  0.187546  1
  Fe  Fe233  1  0.007977  0.381004  0.437547  1
  Fe  Fe234  1  0.007977  0.381004  0.687594  1
  Fe  Fe235  1  0.007976  0.380951  0.937595  1
  Fe  Fe236  1  0.865132  0.523870  0.187560  1
  Fe  Fe237  1  0.865125  0.523877  0.437561  1
  Fe  Fe238  1  0.865125  0.523877  0.687580  1
  Fe  Fe239  1  0.865132  0.523870  0.937581  1
  Fe  Fe240  1  0.722264  0.666746  0.187562  1
  Fe  Fe241  1  0.722263  0.666741  0.437563  1
  Fe  Fe242  1  0.722263  0.666741  0.687578  1
  Fe  Fe243  1  0.722264  0.666746  0.937579  1
  Fe  Fe244  1  0.579385  0.809611  0.187561  1
  Fe  Fe245  1  0.579398  0.809601  0.437562  1
  Fe  Fe246  1  0.579398  0.809601  0.687579  1
  Fe  Fe247  1  0.579385  0.809611  0.937580  1
  Fe  Fe248  1  0.436468  0.952459  0.187546  1
  Fe  Fe249  1  0.436527  0.952454  0.437547  1
  Fe  Fe250  1  0.436527  0.952454  0.687594  1
  Fe  Fe251  1  0.436468  0.952459  0.937595  1
  Fe  Fe252  1  0.460310  0.095280  0.187543  1
  Fe  Fe253  1  0.460348  0.095298  0.437552  1
  Fe  Fe254  1  0.460348  0.095298  0.687589  1
  Fe  Fe255  1  0.460310  0.095280  0.937598  1
  Fe  Fe256  1  0.317444  0.238103  0.187539  1
  Fe  Fe257  1  0.317487  0.238147  0.437553  1
  Fe  Fe258  1  0.317487  0.238147  0.687588  1
  Fe  Fe259  1  0.317444  0.238103  0.937602  1
  Fe  Fe260  1  0.174612  0.380960  0.187545  1
  Fe  Fe261  1  0.174633  0.381006  0.437554  1
  Fe  Fe262  1  0.174633  0.381006  0.687587  1
  Fe  Fe263  1  0.174612  0.380960  0.937596  1
  Fe  Fe264  1  0.031780  0.523884  0.187554  1
  Fe  Fe265  1  0.031784  0.523882  0.437558  1
  Fe  Fe266  1  0.031784  0.523882  0.687583  1
  Fe  Fe267  1  0.031780  0.523884  0.937587  1
  Fe  Fe268  1  0.888935  0.666770  0.187559  1
  Fe  Fe269  1  0.888932  0.666749  0.437561  1
  Fe  Fe270  1  0.888932  0.666749  0.687580  1
  Fe  Fe271  1  0.888935  0.666770  0.937582  1
  Fe  Fe272  1  0.746081  0.809614  0.187562  1
  Fe  Fe273  1  0.746075  0.809603  0.437562  1
  Fe  Fe274  1  0.746075  0.809603  0.687579  1
  Fe  Fe275  1  0.746081  0.809614  0.937579  1
  Fe  Fe276  1  0.603215  0.952452  0.187555  1
  Fe  Fe277  1  0.603215  0.952452  0.437558  1
  Fe  Fe278  1  0.603215  0.952452  0.687583  1
  Fe  Fe279  1  0.603215  0.952452  0.937586  1
  Fe  Fe280  1  0.627096  0.095282  0.187543  1
  Fe  Fe281  1  0.627044  0.095299  0.437552  1
  Fe  Fe282  1  0.627044  0.095299  0.687589  1
  Fe  Fe283  1  0.627096  0.095282  0.937598  1
  Fe  Fe284  1  0.484182  0.238127  0.187551  1
  Fe  Fe285  1  0.484173  0.238153  0.437560  1
  Fe  Fe286  1  0.484173  0.238153  0.687581  1
  Fe  Fe287  1  0.484182  0.238127  0.937590  1
  Fe  Fe288  1  0.341296  0.380998  0.187553  1
  Fe  Fe289  1  0.341306  0.381014  0.437561  1
  Fe  Fe290  1  0.341306  0.381014  0.687580  1
  Fe  Fe291  1  0.341296  0.380998  0.937588  1
  Fe  Fe292  1  0.198431  0.523896  0.187552  1
  Fe  Fe293  1  0.198446  0.523884  0.437559  1
  Fe  Fe294  1  0.198446  0.523884  0.687582  1
  Fe  Fe295  1  0.198431  0.523896  0.937589  1
  Fe  Fe296  1  0.055587  0.666823  0.187546  1
  Fe  Fe297  1  0.055592  0.666762  0.437554  1
  Fe  Fe298  1  0.055592  0.666762  0.687587  1
  Fe  Fe299  1  0.055587  0.666823  0.937595  1
  Fe  Fe300  1  0.912759  0.809673  0.187547  1
  Fe  Fe301  1  0.912745  0.809618  0.437548  1
  Fe  Fe302  1  0.912745  0.809618  0.687593  1
  Fe  Fe303  1  0.912759  0.809673  0.937594  1
  Fe  Fe304  1  0.769956  0.952463  0.187546  1
  Fe  Fe305  1  0.769901  0.952456  0.437547  1
  Fe  Fe306  1  0.769901  0.952456  0.687594  1
  Fe  Fe307  1  0.769956  0.952463  0.937595  1
  Fe  Fe308  1  0.793940  0.095249  0.187464  1
  Fe  Fe309  1  0.793737  0.095295  0.437526  1
  Fe  Fe310  1  0.793737  0.095295  0.687615  1
  Fe  Fe311  1  0.793940  0.095249  0.937677  1
  Fe  Fe312  1  0.650942  0.238104  0.187539  1
  Fe  Fe313  1  0.650864  0.238149  0.437553  1
  Fe  Fe314  1  0.650864  0.238149  0.687588  1
  Fe  Fe315  1  0.650942  0.238104  0.937602  1
  Fe  Fe316  1  0.508007  0.380996  0.187553  1
  Fe  Fe317  1  0.507987  0.381015  0.437561  1
  Fe  Fe318  1  0.507987  0.381015  0.687580  1
  Fe  Fe319  1  0.508007  0.380996  0.937588  1
  Fe  Fe320  1  0.365102  0.523904  0.187554  1
  Fe  Fe321  1  0.365115  0.523886  0.437561  1
  Fe  Fe322  1  0.365115  0.523886  0.687580  1
  Fe  Fe323  1  0.365102  0.523904  0.937587  1
  Fe  Fe324  1  0.222214  0.666841  0.187539  1
  Fe  Fe325  1  0.222249  0.666765  0.437553  1
  Fe  Fe326  1  0.222249  0.666765  0.687588  1
  Fe  Fe327  1  0.222214  0.666841  0.937602  1
  Fe  Fe328  1  0.079374  0.809827  0.187465  1
  Fe  Fe329  1  0.079397  0.809639  0.437527  1
  Fe  Fe330  1  0.079397  0.809639  0.687614  1
  Fe  Fe331  1  0.079374  0.809827  0.937676  1
  Fe  Fe332  1  0.936707  0.952577  0.187410  1
  Fe  Fe333  1  0.936569  0.952470  0.437509  1
  Fe  Fe334  1  0.936569  0.952470  0.687632  1
  Fe  Fe335  1  0.936707  0.952577  0.937731  1
