# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.83684387
_cell_length_b   12.83743265
_cell_length_c   46.49941801
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe288
_cell_volume   7290.98689278
_cell_formula_units_Z   288
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  0.709603  0.208478  0.297632  1
  Fe  Fe2  1  0.042631  0.876111  0.297811  1
  Fe  Fe3  1  0.960203  0.125197  0.335477  1
  Fe  Fe4  1  0.335722  0.163863  0.314498  1
  Fe  Fe5  1  0.664570  0.829885  0.313196  1
  Fe  Fe6  1  0.999747  0.505025  0.316735  1
  Fe  Fe7  1  0.375225  0.542447  0.297583  1
  Fe  Fe8  1  0.416190  0.916800  0.281498  1
  Fe  Fe9  1  0.749817  0.582218  0.281029  1
  Fe  Fe10  1  0.875814  0.041750  0.297723  1
  Fe  Fe11  1  0.209850  0.710035  0.297623  1
  Fe  Fe12  1  0.125869  0.960397  0.335549  1
  Fe  Fe13  1  0.504296  0.002902  0.317018  1
  Fe  Fe14  1  0.837407  0.667147  0.316643  1
  Fe  Fe15  1  0.162822  0.336405  0.314402  1
  Fe  Fe16  1  0.541540  0.375920  0.297510  1
  Fe  Fe17  1  0.458845  0.626072  0.335396  1
  Fe  Fe18  1  0.916144  0.416372  0.281090  1
  Fe  Fe19  1  0.688726  0.020632  0.306745  1
  Fe  Fe20  1  0.022980  0.689849  0.306874  1
  Fe  Fe21  1  0.062696  0.062192  0.289135  1
  Fe  Fe22  1  0.312650  0.982360  0.326008  1
  Fe  Fe23  1  0.645528  0.647902  0.325896  1
  Fe  Fe24  1  0.982167  0.311844  0.325830  1
  Fe  Fe25  1  0.353383  0.353971  0.306607  1
  Fe  Fe26  1  0.397631  0.730642  0.288761  1
  Fe  Fe27  1  0.730058  0.396171  0.288642  1
  Fe  Fe28  1  0.898962  0.228030  0.288738  1
  Fe  Fe29  1  0.229622  0.899061  0.288775  1
  Fe  Fe30  1  0.147715  0.147664  0.324877  1
  Fe  Fe31  1  0.522357  0.188920  0.306808  1
  Fe  Fe32  1  0.854259  0.854197  0.306689  1
  Fe  Fe33  1  0.188044  0.522388  0.306724  1
  Fe  Fe34  1  0.561914  0.564726  0.288746  1
  Fe  Fe35  1  0.481180  0.813163  0.326065  1
  Fe  Fe36  1  0.813592  0.480043  0.326493  1
  Fe  Fe37  1  0.589838  0.090853  0.353100  1
  Fe  Fe38  1  0.923481  0.755444  0.352927  1
  Fe  Fe39  1  0.842650  0.009674  0.389826  1
  Fe  Fe40  1  0.215444  0.050260  0.371740  1
  Fe  Fe41  1  0.548772  0.715711  0.372021  1
  Fe  Fe42  1  0.883695  0.382221  0.372076  1
  Fe  Fe43  1  0.254272  0.421725  0.352097  1
  Fe  Fe44  1  0.295492  0.796230  0.334285  1
  Fe  Fe45  1  0.627770  0.462154  0.334204  1
  Fe  Fe46  1  0.754090  0.920306  0.351955  1
  Fe  Fe47  1  0.089270  0.589557  0.352936  1
  Fe  Fe48  1  0.010587  0.843362  0.390209  1
  Fe  Fe49  1  0.383068  0.883588  0.371948  1
  Fe  Fe50  1  0.715631  0.549948  0.372089  1
  Fe  Fe51  1  0.050085  0.215084  0.371676  1
  Fe  Fe52  1  0.421765  0.254887  0.352161  1
  Fe  Fe53  1  0.343080  0.509826  0.389785  1
  Fe  Fe54  1  0.796220  0.294297  0.334255  1
  Fe  Fe55  1  0.570536  0.901563  0.361817  1
  Fe  Fe56  1  0.902498  0.569531  0.362832  1
  Fe  Fe57  1  0.940654  0.940561  0.343522  1
  Fe  Fe58  1  0.197212  0.863099  0.381240  1
  Fe  Fe59  1  0.529695  0.528873  0.381020  1
  Fe  Fe60  1  0.862736  0.196608  0.381116  1
  Fe  Fe61  1  0.235860  0.236077  0.360798  1
  Fe  Fe62  1  0.274237  0.608837  0.343475  1
  Fe  Fe63  1  0.609161  0.276122  0.343321  1
  Fe  Fe64  1  0.774551  0.108207  0.343451  1
  Fe  Fe65  1  0.109614  0.775061  0.343685  1
  Fe  Fe66  1  0.029232  0.029157  0.381512  1
  Fe  Fe67  1  0.402487  0.070110  0.362032  1
  Fe  Fe68  1  0.735058  0.736464  0.361551  1
  Fe  Fe69  1  0.069612  0.402141  0.361830  1
  Fe  Fe70  1  0.441063  0.440656  0.343226  1
  Fe  Fe71  1  0.362376  0.697029  0.381125  1
  Fe  Fe72  1  0.696814  0.363386  0.380797  1
  Fe  Fe73  1  0.471338  0.971352  0.408559  1
  Fe  Fe74  1  0.803899  0.638193  0.408740  1
  Fe  Fe75  1  0.725612  0.892435  0.445581  1
  Fe  Fe76  1  0.098504  0.931417  0.427630  1
  Fe  Fe77  1  0.431367  0.598121  0.427321  1
  Fe  Fe78  1  0.765045  0.265408  0.427468  1
  Fe  Fe79  1  0.138043  0.303761  0.408252  1
  Fe  Fe80  1  0.176961  0.677012  0.390269  1
  Fe  Fe81  1  0.510100  0.343146  0.389821  1
  Fe  Fe82  1  0.637486  0.804202  0.408528  1
  Fe  Fe83  1  0.971577  0.470736  0.408816  1
  Fe  Fe84  1  0.892329  0.726001  0.445739  1
  Fe  Fe85  1  0.265060  0.765155  0.427605  1
  Fe  Fe86  1  0.598403  0.431378  0.427327  1
  Fe  Fe87  1  0.931075  0.098148  0.427466  1
  Fe  Fe88  1  0.303960  0.138175  0.408308  1
  Fe  Fe89  1  0.225818  0.392148  0.445514  1
  Fe  Fe90  1  0.677086  0.177674  0.390183  1
  Fe  Fe91  1  0.451042  0.784889  0.418297  1
  Fe  Fe92  1  0.784869  0.451379  0.418241  1
  Fe  Fe93  1  0.823559  0.823817  0.398995  1
  Fe  Fe94  1  0.078928  0.745452  0.436707  1
  Fe  Fe95  1  0.411901  0.411782  0.436281  1
  Fe  Fe96  1  0.745186  0.078840  0.436464  1
  Fe  Fe97  1  0.117783  0.117689  0.418311  1
  Fe  Fe98  1  0.157354  0.490394  0.399131  1
  Fe  Fe99  1  0.490598  0.157725  0.399250  1
  Fe  Fe100  1  0.657352  0.990542  0.399062  1
  Fe  Fe101  1  0.990927  0.657432  0.399537  1
  Fe  Fe102  1  0.911766  0.911975  0.436416  1
  Fe  Fe103  1  0.284673  0.951799  0.418244  1
  Fe  Fe104  1  0.617525  0.617836  0.418321  1
  Fe  Fe105  1  0.951728  0.284169  0.418237  1
  Fe  Fe106  1  0.323598  0.323648  0.398731  1
  Fe  Fe107  1  0.245485  0.578542  0.436492  1
  Fe  Fe108  1  0.578713  0.245616  0.436552  1
  Fe  Fe109  1  0.353168  0.853416  0.464698  1
  Fe  Fe110  1  0.686525  0.519764  0.464641  1
  Fe  Fe111  1  0.607907  0.774611  0.501648  1
  Fe  Fe112  1  0.980574  0.814030  0.482964  1
  Fe  Fe113  1  0.313969  0.480379  0.482861  1
  Fe  Fe114  1  0.647256  0.147508  0.483022  1
  Fe  Fe115  1  0.019666  0.186318  0.464665  1
  Fe  Fe116  1  0.059441  0.559112  0.445821  1
  Fe  Fe117  1  0.392266  0.225926  0.445578  1
  Fe  Fe118  1  0.519580  0.686462  0.464648  1
  Fe  Fe119  1  0.853356  0.353292  0.464654  1
  Fe  Fe120  1  0.774661  0.608047  0.501668  1
  Fe  Fe121  1  0.147532  0.647269  0.483052  1
  Fe  Fe122  1  0.480543  0.313993  0.482938  1
  Fe  Fe123  1  0.813713  0.980662  0.482862  1
  Fe  Fe124  1  0.186549  0.019798  0.464707  1
  Fe  Fe125  1  0.107900  0.274609  0.501615  1
  Fe  Fe126  1  0.559248  0.059314  0.445706  1
  Fe  Fe127  1  0.333589  0.666799  0.473874  1
  Fe  Fe128  1  0.666934  0.333706  0.473898  1
  Fe  Fe129  1  0.705898  0.706218  0.455167  1
  Fe  Fe130  1  0.961112  0.627848  0.492205  1
  Fe  Fe131  1  0.294211  0.294277  0.492108  1
  Fe  Fe132  1  0.627690  0.961042  0.492149  1
  Fe  Fe133  1  1.000004  1.000117  0.473844  1
  Fe  Fe134  1  0.039824  0.372551  0.455103  1
  Fe  Fe135  1  0.372868  0.039838  0.455054  1
  Fe  Fe136  1  0.539452  0.872957  0.455119  1
  Fe  Fe137  1  0.872962  0.539660  0.455195  1
  Fe  Fe138  1  0.794167  0.794381  0.492112  1
  Fe  Fe139  1  0.167040  0.833549  0.474012  1
  Fe  Fe140  1  0.500144  0.500027  0.473745  1
  Fe  Fe141  1  0.833313  0.167053  0.473868  1
  Fe  Fe142  1  0.206087  0.206077  0.455023  1
  Fe  Fe143  1  0.127830  0.460889  0.492159  1
  Fe  Fe144  1  0.461038  0.127879  0.492181  1
  Fe  Fe145  1  0.235652  0.735458  0.520405  1
  Fe  Fe146  1  0.568823  0.402127  0.520330  1
  Fe  Fe147  1  0.490118  0.656806  0.557561  1
  Fe  Fe148  1  0.862817  0.696322  0.538560  1
  Fe  Fe149  1  0.196010  0.362828  0.538613  1
  Fe  Fe150  1  0.529786  0.029658  0.538619  1
  Fe  Fe151  1  0.901834  0.068851  0.520216  1
  Fe  Fe152  1  0.941465  0.441511  0.501652  1
  Fe  Fe153  1  0.274704  0.108073  0.501599  1
  Fe  Fe154  1  0.402110  0.568612  0.520245  1
  Fe  Fe155  1  0.735397  0.235741  0.520406  1
  Fe  Fe156  1  0.657100  0.490194  0.557690  1
  Fe  Fe157  1  0.029700  0.529802  0.538602  1
  Fe  Fe158  1  0.362841  0.196356  0.538627  1
  Fe  Fe159  1  0.696198  0.862704  0.538570  1
  Fe  Fe160  1  0.068792  0.902090  0.520303  1
  Fe  Fe161  1  0.989925  0.157008  0.557446  1
  Fe  Fe162  1  0.441459  0.941509  0.501619  1
  Fe  Fe163  1  0.216053  0.549067  0.529400  1
  Fe  Fe164  1  0.549222  0.216093  0.529522  1
  Fe  Fe165  1  0.588328  0.588241  0.511086  1
  Fe  Fe166  1  0.843278  0.510043  0.548244  1
  Fe  Fe167  1  0.176404  0.176460  0.548072  1
  Fe  Fe168  1  0.509913  0.843163  0.548148  1
  Fe  Fe169  1  0.882326  0.882571  0.529256  1
  Fe  Fe170  1  0.921536  0.255231  0.511108  1
  Fe  Fe171  1  0.255198  0.921739  0.511155  1
  Fe  Fe172  1  0.421676  0.755078  0.511118  1
  Fe  Fe173  1  0.755154  0.421843  0.511159  1
  Fe  Fe174  1  0.676497  0.676282  0.548214  1
  Fe  Fe175  1  0.049361  0.716003  0.529423  1
  Fe  Fe176  1  0.382431  0.382414  0.529369  1
  Fe  Fe177  1  0.715777  0.049321  0.529394  1
  Fe  Fe178  1  0.088254  0.088272  0.511062  1
  Fe  Fe179  1  0.009542  0.343569  0.548164  1
  Fe  Fe180  1  0.343468  0.009902  0.548100  1
  Fe  Fe181  1  0.118291  0.617972  0.575801  1
  Fe  Fe182  1  0.450963  0.284742  0.575940  1
  Fe  Fe183  1  0.372280  0.538446  0.613084  1
  Fe  Fe184  1  0.745406  0.577945  0.594959  1
  Fe  Fe185  1  0.077789  0.245384  0.594451  1
  Fe  Fe186  1  0.411880  0.911918  0.594739  1
  Fe  Fe187  1  0.784306  0.950965  0.575662  1
  Fe  Fe188  1  0.823547  0.323972  0.557753  1
  Fe  Fe189  1  0.157037  0.990119  0.557528  1
  Fe  Fe190  1  0.284320  0.450712  0.575800  1
  Fe  Fe191  1  0.617998  0.117999  0.575946  1
  Fe  Fe192  1  0.539266  0.372974  0.613446  1
  Fe  Fe193  1  0.911323  0.412359  0.595015  1
  Fe  Fe194  1  0.245467  0.077927  0.594528  1
  Fe  Fe195  1  0.578028  0.744768  0.594708  1
  Fe  Fe196  1  0.950862  0.784703  0.575637  1
  Fe  Fe197  1  0.872405  0.039108  0.612999  1
  Fe  Fe198  1  0.323754  0.823685  0.557686  1
  Fe  Fe199  1  0.097638  0.431951  0.585030  1
  Fe  Fe200  1  0.431841  0.098284  0.584946  1
  Fe  Fe201  1  0.470653  0.470504  0.566715  1
  Fe  Fe202  1  0.725768  0.392472  0.604536  1
  Fe  Fe203  1  0.058439  0.058688  0.603730  1
  Fe  Fe204  1  0.392014  0.725578  0.604205  1
  Fe  Fe205  1  0.764693  0.764321  0.585023  1
  Fe  Fe206  1  0.803881  0.137578  0.566775  1
  Fe  Fe207  1  0.137600  0.804145  0.566851  1
  Fe  Fe208  1  0.304180  0.637280  0.566803  1
  Fe  Fe209  1  0.637464  0.304338  0.566987  1
  Fe  Fe210  1  0.558768  0.558395  0.604017  1
  Fe  Fe211  1  0.931583  0.598431  0.584956  1
  Fe  Fe212  1  0.264497  0.264741  0.585027  1
  Fe  Fe213  1  0.598324  0.931231  0.584971  1
  Fe  Fe214  1  0.970438  0.970668  0.566561  1
  Fe  Fe215  1  0.892012  0.225726  0.604136  1
  Fe  Fe216  1  0.225807  0.892303  0.604272  1
  Fe  Fe217  1  0.999281  0.501036  0.631591  1
  Fe  Fe218  1  0.333735  0.166172  0.631178  1
  Fe  Fe219  1  0.253146  0.421823  0.669012  1
  Fe  Fe220  1  0.627601  0.461233  0.651106  1
  Fe  Fe221  1  0.960095  0.126563  0.650332  1
  Fe  Fe222  1  0.295276  0.795814  0.651312  1
  Fe  Fe223  1  0.666298  0.832532  0.631320  1
  Fe  Fe224  1  0.706286  0.206294  0.613482  1
  Fe  Fe225  1  0.038779  0.872758  0.613058  1
  Fe  Fe226  1  0.165671  0.333899  0.631191  1
  Fe  Fe227  1  0.500593  0.000409  0.631246  1
  Fe  Fe228  1  0.421595  0.253966  0.669063  1
  Fe  Fe229  1  0.795094  0.294395  0.651170  1
  Fe  Fe230  1  0.125884  0.960676  0.650340  1
  Fe  Fe231  1  0.459528  0.625267  0.650167  1
  Fe  Fe232  1  0.833922  0.665860  0.631527  1
  Fe  Fe233  1  0.753873  0.919890  0.668982  1
  Fe  Fe234  1  0.206715  0.706446  0.613441  1
  Fe  Fe235  1  0.979753  0.313979  0.641438  1
  Fe  Fe236  1  0.314308  0.979656  0.641717  1
  Fe  Fe237  1  0.352551  0.352734  0.622470  1
  Fe  Fe238  1  0.608303  0.275464  0.660041  1
  Fe  Fe239  1  0.939752  0.941059  0.659582  1
  Fe  Fe240  1  0.274815  0.607914  0.659816  1
  Fe  Fe241  1  0.646879  0.646010  0.641235  1
  Fe  Fe242  1  0.686990  0.019091  0.622142  1
  Fe  Fe243  1  0.020133  0.686963  0.621755  1
  Fe  Fe244  1  0.186630  0.519512  0.622151  1
  Fe  Fe245  1  0.519671  0.187248  0.622247  1
  Fe  Fe246  1  0.440205  0.439998  0.659947  1
  Fe  Fe247  1  0.813506  0.480043  0.642470  1
  Fe  Fe248  1  0.146868  0.146589  0.640435  1
  Fe  Fe249  1  0.478830  0.814557  0.641450  1
  Fe  Fe250  1  0.852154  0.853021  0.622027  1
  Fe  Fe251  1  0.775129  0.107283  0.659792  1
  Fe  Fe252  1  0.108712  0.775559  0.659746  1
  Fe  Fe253  1  0.886544  0.379715  0.688865  1
  Fe  Fe254  1  0.211959  0.048973  0.686624  1
  Fe  Fe255  1  0.133221  0.299748  0.722177  1
  Fe  Fe256  1  0.507826  0.340200  0.705758  1
  Fe  Fe257  1  0.839516  0.006085  0.705644  1
  Fe  Fe258  1  0.173551  0.674370  0.705544  1
  Fe  Fe259  1  0.545070  0.713218  0.686249  1
  Fe  Fe260  1  0.590521  0.090048  0.667872  1
  Fe  Fe261  1  0.923497  0.755723  0.667718  1
  Fe  Fe262  1  0.049619  0.211095  0.686532  1
  Fe  Fe263  1  0.384796  0.886235  0.690071  1
  Fe  Fe264  1  0.299548  0.133902  0.722238  1
  Fe  Fe265  1  0.674140  0.173673  0.705684  1
  Fe  Fe266  1  0.006735  0.840009  0.705456  1
  Fe  Fe267  1  0.339763  0.507642  0.705635  1
  Fe  Fe268  1  0.713644  0.552257  0.688770  1
  Fe  Fe269  1  0.633176  0.799320  0.721769  1
  Fe  Fe270  1  0.089162  0.590923  0.667790  1
  Fe  Fe271  1  0.861321  0.193732  0.696543  1
  Fe  Fe272  1  0.195107  0.861923  0.696578  1
  Fe  Fe273  1  0.235774  0.236078  0.676774  1
  Fe  Fe274  1  0.487451  0.151394  0.714522  1
  Fe  Fe275  1  0.819744  0.817059  0.714492  1
  Fe  Fe276  1  0.150404  0.488090  0.714530  1
  Fe  Fe277  1  0.527009  0.527200  0.696459  1
  Fe  Fe278  1  0.568185  0.902957  0.677202  1
  Fe  Fe279  1  0.901651  0.568456  0.678390  1
  Fe  Fe280  1  0.067199  0.404276  0.677437  1
  Fe  Fe281  1  0.403837  0.068218  0.677371  1
  Fe  Fe282  1  0.319307  0.319949  0.714625  1
  Fe  Fe283  1  0.695983  0.362149  0.696660  1
  Fe  Fe284  1  0.026386  0.026271  0.696393  1
  Fe  Fe285  1  0.360640  0.695488  0.696523  1
  Fe  Fe286  1  0.736715  0.733760  0.677259  1
  Fe  Fe287  1  0.651735  0.985478  0.714506  1
  Fe  Fe288  1  0.986670  0.653928  0.714132  1
