# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.10972399
_cell_length_b   16.51376690
_cell_length_c   16.44824955
_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   3794.17022426
_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  0.063544  0.047758  0.311751  1
  Fe  Fe2  1  0.063544  0.047741  0.562620  1
  Fe  Fe3  1  0.063544  0.047758  0.813490  1
  Fe  Fe4  1  0.923685  0.188241  0.062620  1
  Fe  Fe5  1  0.920932  0.190066  0.311971  1
  Fe  Fe6  1  0.920735  0.190542  0.562620  1
  Fe  Fe7  1  0.920932  0.190066  0.813270  1
  Fe  Fe8  1  0.778893  0.332628  0.062620  1
  Fe  Fe9  1  0.778083  0.333225  0.312452  1
  Fe  Fe10  1  0.777776  0.333276  0.562620  1
  Fe  Fe11  1  0.778083  0.333225  0.812789  1
  Fe  Fe12  1  0.635192  0.475960  0.062620  1
  Fe  Fe13  1  0.634981  0.476123  0.312509  1
  Fe  Fe14  1  0.634957  0.476167  0.562620  1
  Fe  Fe15  1  0.634981  0.476123  0.812732  1
  Fe  Fe16  1  0.491833  0.619265  0.062620  1
  Fe  Fe17  1  0.491987  0.619076  0.312512  1
  Fe  Fe18  1  0.492026  0.619076  0.562620  1
  Fe  Fe19  1  0.491987  0.619076  0.812729  1
  Fe  Fe20  1  0.348458  0.762954  0.062620  1
  Fe  Fe21  1  0.349040  0.762179  0.312461  1
  Fe  Fe22  1  0.349078  0.761919  0.562620  1
  Fe  Fe23  1  0.349040  0.762179  0.812780  1
  Fe  Fe24  1  0.204096  0.907773  0.062620  1
  Fe  Fe25  1  0.205791  0.905140  0.311985  1
  Fe  Fe26  1  0.206338  0.904892  0.562620  1
  Fe  Fe27  1  0.205791  0.905140  0.813255  1
  Fe  Fe28  1  0.227357  0.047198  0.062620  1
  Fe  Fe29  1  0.229617  0.047975  0.311976  1
  Fe  Fe30  1  0.230149  0.047715  0.562620  1
  Fe  Fe31  1  0.229617  0.047975  0.813265  1
  Fe  Fe32  1  0.086377  0.188205  0.062620  1
  Fe  Fe33  1  0.087584  0.190042  0.311973  1
  Fe  Fe34  1  0.087361  0.190525  0.562620  1
  Fe  Fe35  1  0.087584  0.190042  0.813267  1
  Fe  Fe36  1  0.944910  0.332594  0.062620  1
  Fe  Fe37  1  0.944254  0.334127  0.313634  1
  Fe  Fe38  1  0.944585  0.333288  0.562620  1
  Fe  Fe39  1  0.944254  0.334127  0.811607  1
  Fe  Fe40  1  0.801839  0.476201  0.062620  1
  Fe  Fe41  1  0.801496  0.476484  0.312770  1
  Fe  Fe42  1  0.801643  0.476281  0.562620  1
  Fe  Fe43  1  0.801496  0.476484  0.812471  1
  Fe  Fe44  1  0.658757  0.619060  0.062620  1
  Fe  Fe45  1  0.658747  0.619043  0.312675  1
  Fe  Fe46  1  0.658757  0.619070  0.562620  1
  Fe  Fe47  1  0.658747  0.619043  0.812565  1
  Fe  Fe48  1  0.515778  0.762064  0.062620  1
  Fe  Fe49  1  0.516090  0.761734  0.312789  1
  Fe  Fe50  1  0.515915  0.761930  0.562620  1
  Fe  Fe51  1  0.516090  0.761734  0.812452  1
  Fe  Fe52  1  0.372060  0.905269  0.062620  1
  Fe  Fe53  1  0.373734  0.904488  0.313650  1
  Fe  Fe54  1  0.372868  0.904906  0.562620  1
  Fe  Fe55  1  0.373734  0.904488  0.811591  1
  Fe  Fe56  1  0.396022  0.047419  0.062620  1
  Fe  Fe57  1  0.396669  0.047628  0.312445  1
  Fe  Fe58  1  0.396754  0.047858  0.562620  1
  Fe  Fe59  1  0.396669  0.047628  0.812796  1
  Fe  Fe60  1  0.253104  0.189795  0.062620  1
  Fe  Fe61  1  0.254019  0.190531  0.312329  1
  Fe  Fe62  1  0.253966  0.190505  0.562620  1
  Fe  Fe63  1  0.254019  0.190531  0.812911  1
  Fe  Fe64  1  0.110788  0.332659  0.062620  1
  Fe  Fe65  1  0.111092  0.333244  0.312450  1
  Fe  Fe66  1  0.111344  0.333283  0.562620  1
  Fe  Fe67  1  0.111092  0.333244  0.812791  1
  Fe  Fe68  1  0.968289  0.476362  0.062620  1
  Fe  Fe69  1  0.968353  0.476596  0.312739  1
  Fe  Fe70  1  0.968348  0.476343  0.562620  1
  Fe  Fe71  1  0.968353  0.476596  0.812501  1
  Fe  Fe72  1  0.825483  0.619254  0.062620  1
  Fe  Fe73  1  0.825452  0.619202  0.312729  1
  Fe  Fe74  1  0.825474  0.619145  0.562620  1
  Fe  Fe75  1  0.825452  0.619202  0.812511  1
  Fe  Fe76  1  0.682603  0.761923  0.062620  1
  Fe  Fe77  1  0.682624  0.761855  0.312782  1
  Fe  Fe78  1  0.682597  0.761945  0.562620  1
  Fe  Fe79  1  0.682624  0.761855  0.812459  1
  Fe  Fe80  1  0.539630  0.904706  0.062620  1
  Fe  Fe81  1  0.539912  0.904746  0.312797  1
  Fe  Fe82  1  0.539728  0.904820  0.562620  1
  Fe  Fe83  1  0.539912  0.904746  0.812444  1
  Fe  Fe84  1  0.563574  0.047585  0.062620  1
  Fe  Fe85  1  0.563521  0.047717  0.312469  1
  Fe  Fe86  1  0.563506  0.047765  0.562620  1
  Fe  Fe87  1  0.563521  0.047717  0.812772  1
  Fe  Fe88  1  0.420428  0.190293  0.062620  1
  Fe  Fe89  1  0.420651  0.190520  0.312495  1
  Fe  Fe90  1  0.420660  0.190574  0.562620  1
  Fe  Fe91  1  0.420651  0.190520  0.812746  1
  Fe  Fe92  1  0.277614  0.333008  0.062620  1
  Fe  Fe93  1  0.277827  0.333315  0.312502  1
  Fe  Fe94  1  0.277867  0.333354  0.562620  1
  Fe  Fe95  1  0.277827  0.333315  0.812739  1
  Fe  Fe96  1  0.134929  0.476118  0.062620  1
  Fe  Fe97  1  0.135034  0.476200  0.312500  1
  Fe  Fe98  1  0.135040  0.476197  0.562620  1
  Fe  Fe99  1  0.135034  0.476200  0.812741  1
  Fe  Fe100  1  0.992194  0.619574  0.062620  1
  Fe  Fe101  1  0.992228  0.619348  0.312570  1
  Fe  Fe102  1  0.992218  0.619212  0.562620  1
  Fe  Fe103  1  0.992228  0.619348  0.812671  1
  Fe  Fe104  1  0.849261  0.762258  0.062620  1
  Fe  Fe105  1  0.849230  0.761885  0.312813  1
  Fe  Fe106  1  0.849276  0.762013  0.562620  1
  Fe  Fe107  1  0.849230  0.761885  0.812427  1
  Fe  Fe108  1  0.706572  0.904772  0.062620  1
  Fe  Fe109  1  0.706258  0.904796  0.312799  1
  Fe  Fe110  1  0.706397  0.904849  0.562620  1
  Fe  Fe111  1  0.706258  0.904796  0.812442  1
  Fe  Fe112  1  0.731263  0.047486  0.062620  1
  Fe  Fe113  1  0.730447  0.047680  0.312445  1
  Fe  Fe114  1  0.730177  0.047891  0.562620  1
  Fe  Fe115  1  0.730447  0.047680  0.812796  1
  Fe  Fe116  1  0.587764  0.190311  0.062620  1
  Fe  Fe117  1  0.587368  0.190534  0.312495  1
  Fe  Fe118  1  0.587333  0.190582  0.562620  1
  Fe  Fe119  1  0.587368  0.190534  0.812746  1
  Fe  Fe120  1  0.444530  0.333170  0.062620  1
  Fe  Fe121  1  0.444486  0.333333  0.312522  1
  Fe  Fe122  1  0.444486  0.333381  0.562620  1
  Fe  Fe123  1  0.444486  0.333333  0.812719  1
  Fe  Fe124  1  0.301557  0.476182  0.062620  1
  Fe  Fe125  1  0.301647  0.476172  0.312522  1
  Fe  Fe126  1  0.301655  0.476202  0.562620  1
  Fe  Fe127  1  0.301647  0.476172  0.812719  1
  Fe  Fe128  1  0.158694  0.619562  0.062620  1
  Fe  Fe129  1  0.158832  0.619143  0.312509  1
  Fe  Fe130  1  0.158854  0.619085  0.562620  1
  Fe  Fe131  1  0.158832  0.619143  0.812732  1
  Fe  Fe132  1  0.015867  0.763146  0.062620  1
  Fe  Fe133  1  0.015954  0.762331  0.312482  1
  Fe  Fe134  1  0.016143  0.762013  0.562620  1
  Fe  Fe135  1  0.015954  0.762331  0.812758  1
  Fe  Fe136  1  0.873688  0.905404  0.062620  1
  Fe  Fe137  1  0.872663  0.904598  0.313661  1
  Fe  Fe138  1  0.873191  0.904976  0.562620  1
  Fe  Fe139  1  0.872663  0.904598  0.811580  1
  Fe  Fe140  1  0.900151  0.047276  0.062620  1
  Fe  Fe141  1  0.897245  0.048042  0.311978  1
  Fe  Fe142  1  0.896925  0.047760  0.562620  1
  Fe  Fe143  1  0.897245  0.048042  0.813263  1
  Fe  Fe144  1  0.755555  0.189837  0.062620  1
  Fe  Fe145  1  0.754024  0.190565  0.312331  1
  Fe  Fe146  1  0.754105  0.190527  0.562620  1
  Fe  Fe147  1  0.754024  0.190565  0.812909  1
  Fe  Fe148  1  0.611635  0.332998  0.062620  1
  Fe  Fe149  1  0.611189  0.333315  0.312504  1
  Fe  Fe150  1  0.611139  0.333355  0.562620  1
  Fe  Fe151  1  0.611189  0.333315  0.812737  1
  Fe  Fe152  1  0.468276  0.476142  0.062620  1
  Fe  Fe153  1  0.468267  0.476166  0.312521  1
  Fe  Fe154  1  0.468283  0.476206  0.562620  1
  Fe  Fe155  1  0.468267  0.476166  0.812720  1
  Fe  Fe156  1  0.325114  0.619510  0.062620  1
  Fe  Fe157  1  0.325390  0.619094  0.312508  1
  Fe  Fe158  1  0.325414  0.619067  0.562620  1
  Fe  Fe159  1  0.325390  0.619094  0.812732  1
  Fe  Fe160  1  0.181976  0.763454  0.062620  1
  Fe  Fe161  1  0.182593  0.762000  0.312347  1
  Fe  Fe162  1  0.182566  0.762059  0.562620  1
  Fe  Fe163  1  0.182593  0.762000  0.812894  1
  Fe  Fe164  1  0.039615  0.907863  0.062620  1
  Fe  Fe165  1  0.040108  0.905207  0.311989  1
  Fe  Fe166  1  0.039763  0.904938  0.562620  1
  Fe  Fe167  1  0.040108  0.905207  0.813252  1
  Fe  Fe168  1  0.962297  0.094501  0.185161  1
  Fe  Fe169  1  0.960492  0.095303  0.437371  1
  Fe  Fe170  1  0.960492  0.095303  0.687870  1
  Fe  Fe171  1  0.962297  0.094501  0.940080  1
  Fe  Fe172  1  0.818716  0.237504  0.187117  1
  Fe  Fe173  1  0.817701  0.238070  0.437403  1
  Fe  Fe174  1  0.817701  0.238070  0.687837  1
  Fe  Fe175  1  0.818716  0.237504  0.938124  1
  Fe  Fe176  1  0.674976  0.380628  0.187497  1
  Fe  Fe177  1  0.674676  0.380916  0.437517  1
  Fe  Fe178  1  0.674676  0.380916  0.687724  1
  Fe  Fe179  1  0.674976  0.380628  0.937744  1
  Fe  Fe180  1  0.531729  0.523761  0.187520  1
  Fe  Fe181  1  0.531759  0.523814  0.437555  1
  Fe  Fe182  1  0.531759  0.523814  0.687685  1
  Fe  Fe183  1  0.531729  0.523761  0.937721  1
  Fe  Fe184  1  0.388607  0.667051  0.187502  1
  Fe  Fe185  1  0.388864  0.666757  0.437519  1
  Fe  Fe186  1  0.388864  0.666757  0.687722  1
  Fe  Fe187  1  0.388607  0.667051  0.937739  1
  Fe  Fe188  1  0.245493  0.810785  0.187130  1
  Fe  Fe189  1  0.246004  0.809809  0.437413  1
  Fe  Fe190  1  0.246004  0.809809  0.687828  1
  Fe  Fe191  1  0.245493  0.810785  0.938111  1
  Fe  Fe192  1  0.102487  0.954330  0.185165  1
  Fe  Fe193  1  0.103184  0.952635  0.437378  1
  Fe  Fe194  1  0.103184  0.952635  0.687863  1
  Fe  Fe195  1  0.102487  0.954330  0.940076  1
  Fe  Fe196  1  0.125868  0.094497  0.185166  1
  Fe  Fe197  1  0.126966  0.095310  0.437371  1
  Fe  Fe198  1  0.126966  0.095310  0.687870  1
  Fe  Fe199  1  0.125868  0.094497  0.940074  1
  Fe  Fe200  1  0.982768  0.241699  0.189771  1
  Fe  Fe201  1  0.984253  0.238059  0.437370  1
  Fe  Fe202  1  0.984253  0.238059  0.687871  1
  Fe  Fe203  1  0.982768  0.241699  0.935469  1
  Fe  Fe204  1  0.840745  0.381908  0.187731  1
  Fe  Fe205  1  0.841158  0.381065  0.437878  1
  Fe  Fe206  1  0.841158  0.381065  0.687363  1
  Fe  Fe207  1  0.840745  0.381908  0.937510  1
  Fe  Fe208  1  0.698275  0.523926  0.187602  1
  Fe  Fe209  1  0.698373  0.523832  0.437656  1
  Fe  Fe210  1  0.698373  0.523832  0.687584  1
  Fe  Fe211  1  0.698275  0.523926  0.937639  1
  Fe  Fe212  1  0.555699  0.666480  0.187606  1
  Fe  Fe213  1  0.555589  0.666618  0.437660  1
  Fe  Fe214  1  0.555589  0.666618  0.687581  1
  Fe  Fe215  1  0.555699  0.666480  0.937635  1
  Fe  Fe216  1  0.413635  0.808952  0.187741  1
  Fe  Fe217  1  0.412774  0.809435  0.437886  1
  Fe  Fe218  1  0.412774  0.809435  0.687355  1
  Fe  Fe219  1  0.413635  0.808952  0.937500  1
  Fe  Fe220  1  0.273612  0.950759  0.189785  1
  Fe  Fe221  1  0.269710  0.952564  0.437377  1
  Fe  Fe222  1  0.269710  0.952564  0.687863  1
  Fe  Fe223  1  0.273612  0.950759  0.935456  1
  Fe  Fe224  1  0.292899  0.094846  0.187116  1
  Fe  Fe225  1  0.293587  0.095246  0.437403  1
  Fe  Fe226  1  0.293587  0.095246  0.687837  1
  Fe  Fe227  1  0.292899  0.094846  0.938124  1
  Fe  Fe228  1  0.150215  0.237587  0.187117  1
  Fe  Fe229  1  0.150743  0.238122  0.437403  1
  Fe  Fe230  1  0.150743  0.238122  0.687838  1
  Fe  Fe231  1  0.150215  0.237587  0.938124  1
  Fe  Fe232  1  0.007852  0.382043  0.187724  1
  Fe  Fe233  1  0.008126  0.381149  0.437868  1
  Fe  Fe234  1  0.008126  0.381149  0.687373  1
  Fe  Fe235  1  0.007852  0.382043  0.937516  1
  Fe  Fe236  1  0.865011  0.524212  0.187715  1
  Fe  Fe237  1  0.865155  0.523837  0.437682  1
  Fe  Fe238  1  0.865155  0.523837  0.687559  1
  Fe  Fe239  1  0.865011  0.524212  0.937526  1
  Fe  Fe240  1  0.722252  0.666619  0.187676  1
  Fe  Fe241  1  0.722262  0.666671  0.437681  1
  Fe  Fe242  1  0.722262  0.666671  0.687560  1
  Fe  Fe243  1  0.722252  0.666619  0.937565  1
  Fe  Fe244  1  0.579707  0.809317  0.187745  1
  Fe  Fe245  1  0.579381  0.809578  0.437699  1
  Fe  Fe246  1  0.579381  0.809578  0.687541  1
  Fe  Fe247  1  0.579707  0.809317  0.937495  1
  Fe  Fe248  1  0.437507  0.952159  0.187737  1
  Fe  Fe249  1  0.436605  0.952552  0.437888  1
  Fe  Fe250  1  0.436605  0.952552  0.687353  1
  Fe  Fe251  1  0.437507  0.952159  0.937504  1
  Fe  Fe252  1  0.460118  0.095222  0.187481  1
  Fe  Fe253  1  0.460315  0.095330  0.437504  1
  Fe  Fe254  1  0.460315  0.095330  0.687736  1
  Fe  Fe255  1  0.460118  0.095222  0.937760  1
  Fe  Fe256  1  0.317154  0.237821  0.187423  1
  Fe  Fe257  1  0.317434  0.238097  0.437555  1
  Fe  Fe258  1  0.317434  0.238097  0.687686  1
  Fe  Fe259  1  0.317154  0.237821  0.937817  1
  Fe  Fe260  1  0.174572  0.380838  0.187491  1
  Fe  Fe261  1  0.174687  0.381015  0.437514  1
  Fe  Fe262  1  0.174687  0.381015  0.687727  1
  Fe  Fe263  1  0.174572  0.380838  0.937750  1
  Fe  Fe264  1  0.031895  0.524326  0.187565  1
  Fe  Fe265  1  0.031904  0.524002  0.437621  1
  Fe  Fe266  1  0.031904  0.524002  0.687619  1
  Fe  Fe267  1  0.031895  0.524326  0.937676  1
  Fe  Fe268  1  0.888927  0.666680  0.187638  1
  Fe  Fe269  1  0.889004  0.666664  0.437681  1
  Fe  Fe270  1  0.889004  0.666664  0.687559  1
  Fe  Fe271  1  0.888927  0.666680  0.937603  1
  Fe  Fe272  1  0.745924  0.809362  0.187751  1
  Fe  Fe273  1  0.746085  0.809590  0.437702  1
  Fe  Fe274  1  0.746085  0.809590  0.687538  1
  Fe  Fe275  1  0.745924  0.809362  0.937490  1
  Fe  Fe276  1  0.603230  0.952380  0.187605  1
  Fe  Fe277  1  0.603179  0.952526  0.437685  1
  Fe  Fe278  1  0.603179  0.952526  0.687555  1
  Fe  Fe279  1  0.603230  0.952380  0.937636  1
  Fe  Fe280  1  0.627330  0.095212  0.187481  1
  Fe  Fe281  1  0.627055  0.095324  0.437504  1
  Fe  Fe282  1  0.627055  0.095324  0.687737  1
  Fe  Fe283  1  0.627330  0.095212  0.937760  1
  Fe  Fe284  1  0.484246  0.237938  0.187491  1
  Fe  Fe285  1  0.484183  0.238125  0.437558  1
  Fe  Fe286  1  0.484183  0.238125  0.687682  1
  Fe  Fe287  1  0.484246  0.237938  0.937750  1
  Fe  Fe288  1  0.341254  0.380868  0.187505  1
  Fe  Fe289  1  0.341319  0.380978  0.437562  1
  Fe  Fe290  1  0.341319  0.380978  0.687679  1
  Fe  Fe291  1  0.341254  0.380868  0.937736  1
  Fe  Fe292  1  0.198438  0.524091  0.187506  1
  Fe  Fe293  1  0.198498  0.523939  0.437558  1
  Fe  Fe294  1  0.198498  0.523939  0.687683  1
  Fe  Fe295  1  0.198438  0.524091  0.937735  1
  Fe  Fe296  1  0.055666  0.667305  0.187518  1
  Fe  Fe297  1  0.055684  0.666873  0.437540  1
  Fe  Fe298  1  0.055684  0.666873  0.687701  1
  Fe  Fe299  1  0.055666  0.667305  0.937722  1
  Fe  Fe300  1  0.912356  0.809064  0.187755  1
  Fe  Fe301  1  0.912846  0.809480  0.437895  1
  Fe  Fe302  1  0.912846  0.809480  0.687345  1
  Fe  Fe303  1  0.912356  0.809064  0.937486  1
  Fe  Fe304  1  0.769165  0.952187  0.187739  1
  Fe  Fe305  1  0.769745  0.952560  0.437889  1
  Fe  Fe306  1  0.769745  0.952560  0.687351  1
  Fe  Fe307  1  0.769165  0.952187  0.937501  1
  Fe  Fe308  1  0.794913  0.094838  0.187119  1
  Fe  Fe309  1  0.793885  0.095233  0.437404  1
  Fe  Fe310  1  0.793885  0.095233  0.687837  1
  Fe  Fe311  1  0.794913  0.094838  0.938121  1
  Fe  Fe312  1  0.651494  0.237753  0.187424  1
  Fe  Fe313  1  0.650983  0.238062  0.437556  1
  Fe  Fe314  1  0.650983  0.238062  0.687685  1
  Fe  Fe315  1  0.651494  0.237753  0.937816  1
  Fe  Fe316  1  0.508131  0.380784  0.187507  1
  Fe  Fe317  1  0.508008  0.380946  0.437562  1
  Fe  Fe318  1  0.508008  0.380946  0.687679  1
  Fe  Fe319  1  0.508131  0.380784  0.937734  1
  Fe  Fe320  1  0.364999  0.524001  0.187509  1
  Fe  Fe321  1  0.365099  0.523886  0.437563  1
  Fe  Fe322  1  0.365099  0.523886  0.687678  1
  Fe  Fe323  1  0.364999  0.524001  0.937731  1
  Fe  Fe324  1  0.222007  0.667454  0.187435  1
  Fe  Fe325  1  0.222229  0.666915  0.437562  1
  Fe  Fe326  1  0.222229  0.666915  0.687678  1
  Fe  Fe327  1  0.222007  0.667454  0.937806  1
  Fe  Fe328  1  0.079062  0.810877  0.187134  1
  Fe  Fe329  1  0.079366  0.809856  0.437418  1
  Fe  Fe330  1  0.079366  0.809856  0.687822  1
  Fe  Fe331  1  0.079062  0.810877  0.938107  1
  Fe  Fe332  1  0.934267  0.950817  0.189788  1
  Fe  Fe333  1  0.936675  0.952584  0.437380  1
  Fe  Fe334  1  0.936675  0.952584  0.687861  1
  Fe  Fe335  1  0.934267  0.950817  0.935453  1
