# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.67886132
_cell_length_b   13.51679166
_cell_length_c   47.42571108
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.16924454
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe324
_cell_volume   8745.53934053
_cell_formula_units_Z   324
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  0.339913  0.802598  0.323542  1
  Fe  Fe2  1  0.331974  0.507482  0.292975  1
  Fe  Fe3  1  0.503561  0.491527  0.308102  1
  Fe  Fe4  1  0.673246  0.469264  0.323542  1
  Fe  Fe5  1  0.336894  0.158194  0.308102  1
  Fe  Fe6  1  0.506580  0.135931  0.323542  1
  Fe  Fe7  1  0.498640  0.840816  0.292975  1
  Fe  Fe8  1  0.670227  0.824861  0.308102  1
  Fe  Fe9  1  0.839913  0.802598  0.323542  1
  Fe  Fe10  1  0.831974  0.507482  0.292975  1
  Fe  Fe11  1  1.003561  0.491527  0.308102  1
  Fe  Fe12  1  0.173246  0.469264  0.323542  1
  Fe  Fe13  1  0.665307  0.174149  0.292975  1
  Fe  Fe14  1  0.836894  0.158194  0.308102  1
  Fe  Fe15  1  0.006580  0.135931  0.323542  1
  Fe  Fe16  1  0.998640  0.840816  0.292975  1
  Fe  Fe17  1  0.170227  0.824861  0.308102  1
  Fe  Fe18  1  0.165307  0.174149  0.292975  1
  Fe  Fe19  1  0.415307  0.674149  0.292975  1
  Fe  Fe20  1  0.420227  0.324861  0.308102  1
  Fe  Fe21  1  0.589913  0.302598  0.323542  1
  Fe  Fe22  1  0.748640  0.340816  0.292975  1
  Fe  Fe23  1  0.423246  0.969264  0.323542  1
  Fe  Fe24  1  0.581974  0.007482  0.292975  1
  Fe  Fe25  1  0.586894  0.658194  0.308102  1
  Fe  Fe26  1  0.756580  0.635931  0.323542  1
  Fe  Fe27  1  0.915307  0.674149  0.292975  1
  Fe  Fe28  1  0.920227  0.324861  0.308102  1
  Fe  Fe29  1  0.089913  0.302598  0.323542  1
  Fe  Fe30  1  0.248640  0.340816  0.292975  1
  Fe  Fe31  1  0.753561  0.991527  0.308102  1
  Fe  Fe32  1  0.923246  0.969264  0.323542  1
  Fe  Fe33  1  0.081974  0.007482  0.292975  1
  Fe  Fe34  1  0.086894  0.658194  0.308102  1
  Fe  Fe35  1  0.256580  0.635931  0.323542  1
  Fe  Fe36  1  0.253561  0.991527  0.308102  1
  Fe  Fe37  1  0.342243  0.728082  0.371553  1
  Fe  Fe38  1  0.339330  0.441343  0.340394  1
  Fe  Fe39  1  0.507690  0.418488  0.355835  1
  Fe  Fe40  1  0.675577  0.394748  0.371553  1
  Fe  Fe41  1  0.341023  0.085155  0.355835  1
  Fe  Fe42  1  0.508910  0.061415  0.371553  1
  Fe  Fe43  1  0.505997  0.774677  0.340394  1
  Fe  Fe44  1  0.674357  0.751821  0.355835  1
  Fe  Fe45  1  0.842243  0.728082  0.371553  1
  Fe  Fe46  1  0.839330  0.441343  0.340394  1
  Fe  Fe47  1  0.007690  0.418488  0.355835  1
  Fe  Fe48  1  0.175577  0.394748  0.371553  1
  Fe  Fe49  1  0.672664  0.108010  0.340394  1
  Fe  Fe50  1  0.841023  0.085155  0.355835  1
  Fe  Fe51  1  0.008910  0.061415  0.371553  1
  Fe  Fe52  1  0.005997  0.774677  0.340394  1
  Fe  Fe53  1  0.174357  0.751821  0.355835  1
  Fe  Fe54  1  0.172664  0.108010  0.340394  1
  Fe  Fe55  1  0.422664  0.608010  0.340394  1
  Fe  Fe56  1  0.424357  0.251821  0.355835  1
  Fe  Fe57  1  0.592243  0.228082  0.371553  1
  Fe  Fe58  1  0.755997  0.274677  0.340394  1
  Fe  Fe59  1  0.425577  0.894748  0.371553  1
  Fe  Fe60  1  0.589330  0.941343  0.340394  1
  Fe  Fe61  1  0.591023  0.585155  0.355835  1
  Fe  Fe62  1  0.758910  0.561415  0.371553  1
  Fe  Fe63  1  0.922664  0.608010  0.340394  1
  Fe  Fe64  1  0.924357  0.251821  0.355835  1
  Fe  Fe65  1  0.092243  0.228082  0.371553  1
  Fe  Fe66  1  0.255997  0.274677  0.340394  1
  Fe  Fe67  1  0.757690  0.918488  0.355835  1
  Fe  Fe68  1  0.925577  0.894748  0.371553  1
  Fe  Fe69  1  0.089330  0.941343  0.340394  1
  Fe  Fe70  1  0.091023  0.585155  0.355835  1
  Fe  Fe71  1  0.258910  0.561415  0.371553  1
  Fe  Fe72  1  0.257690  0.918488  0.355835  1
  Fe  Fe73  1  0.345696  0.655067  0.419520  1
  Fe  Fe74  1  0.343108  0.369605  0.387927  1
  Fe  Fe75  1  0.511205  0.345716  0.403638  1
  Fe  Fe76  1  0.679030  0.321734  0.419520  1
  Fe  Fe77  1  0.344538  0.012383  0.403638  1
  Fe  Fe78  1  0.512363  0.988401  0.419520  1
  Fe  Fe79  1  0.509775  0.702938  0.387927  1
  Fe  Fe80  1  0.677872  0.679049  0.403638  1
  Fe  Fe81  1  0.845696  0.655067  0.419520  1
  Fe  Fe82  1  0.843108  0.369605  0.387927  1
  Fe  Fe83  1  0.011205  0.345716  0.403638  1
  Fe  Fe84  1  0.179030  0.321734  0.419520  1
  Fe  Fe85  1  0.676441  0.036271  0.387927  1
  Fe  Fe86  1  0.844538  0.012383  0.403638  1
  Fe  Fe87  1  0.012363  0.988401  0.419520  1
  Fe  Fe88  1  0.009775  0.702938  0.387927  1
  Fe  Fe89  1  0.177872  0.679049  0.403638  1
  Fe  Fe90  1  0.176441  0.036271  0.387927  1
  Fe  Fe91  1  0.426441  0.536271  0.387927  1
  Fe  Fe92  1  0.427872  0.179049  0.403638  1
  Fe  Fe93  1  0.595696  0.155067  0.419520  1
  Fe  Fe94  1  0.759775  0.202938  0.387927  1
  Fe  Fe95  1  0.429030  0.821734  0.419520  1
  Fe  Fe96  1  0.593108  0.869605  0.387927  1
  Fe  Fe97  1  0.594538  0.512383  0.403638  1
  Fe  Fe98  1  0.762363  0.488401  0.419520  1
  Fe  Fe99  1  0.926441  0.536271  0.387927  1
  Fe  Fe100  1  0.927872  0.179049  0.403638  1
  Fe  Fe101  1  0.095696  0.155067  0.419520  1
  Fe  Fe102  1  0.259775  0.202938  0.387927  1
  Fe  Fe103  1  0.761205  0.845716  0.403638  1
  Fe  Fe104  1  0.929030  0.821734  0.419520  1
  Fe  Fe105  1  0.093108  0.869605  0.387927  1
  Fe  Fe106  1  0.094538  0.512383  0.403638  1
  Fe  Fe107  1  0.262363  0.488401  0.419520  1
  Fe  Fe108  1  0.261205  0.845716  0.403638  1
  Fe  Fe109  1  0.349236  0.582242  0.467370  1
  Fe  Fe110  1  0.346789  0.297125  0.435611  1
  Fe  Fe111  1  0.514717  0.273047  0.451462  1
  Fe  Fe112  1  0.682569  0.248909  0.467370  1
  Fe  Fe113  1  0.348050  0.939714  0.451462  1
  Fe  Fe114  1  0.515903  0.915576  0.467370  1
  Fe  Fe115  1  0.513456  0.630458  0.435611  1
  Fe  Fe116  1  0.681383  0.606381  0.451462  1
  Fe  Fe117  1  0.849236  0.582242  0.467370  1
  Fe  Fe118  1  0.846789  0.297125  0.435611  1
  Fe  Fe119  1  0.014717  0.273047  0.451462  1
  Fe  Fe120  1  0.182569  0.248909  0.467370  1
  Fe  Fe121  1  0.680122  0.963791  0.435611  1
  Fe  Fe122  1  0.848050  0.939714  0.451462  1
  Fe  Fe123  1  0.015903  0.915576  0.467370  1
  Fe  Fe124  1  0.013456  0.630458  0.435611  1
  Fe  Fe125  1  0.181383  0.606381  0.451462  1
  Fe  Fe126  1  0.180122  0.963791  0.435611  1
  Fe  Fe127  1  0.430122  0.463791  0.435611  1
  Fe  Fe128  1  0.431383  0.106381  0.451462  1
  Fe  Fe129  1  0.599236  0.082242  0.467370  1
  Fe  Fe130  1  0.763456  0.130458  0.435611  1
  Fe  Fe131  1  0.432569  0.748909  0.467370  1
  Fe  Fe132  1  0.596789  0.797125  0.435611  1
  Fe  Fe133  1  0.598050  0.439714  0.451462  1
  Fe  Fe134  1  0.765903  0.415576  0.467370  1
  Fe  Fe135  1  0.930122  0.463791  0.435611  1
  Fe  Fe136  1  0.931383  0.106381  0.451462  1
  Fe  Fe137  1  0.099236  0.082242  0.467370  1
  Fe  Fe138  1  0.263456  0.130458  0.435611  1
  Fe  Fe139  1  0.764717  0.773047  0.451462  1
  Fe  Fe140  1  0.932569  0.748909  0.467370  1
  Fe  Fe141  1  0.096789  0.797125  0.435611  1
  Fe  Fe142  1  0.098050  0.439714  0.451462  1
  Fe  Fe143  1  0.265903  0.415576  0.467370  1
  Fe  Fe144  1  0.264717  0.773047  0.451462  1
  Fe  Fe145  1  0.352797  0.509532  0.515177  1
  Fe  Fe146  1  0.350378  0.224505  0.483378  1
  Fe  Fe147  1  0.518254  0.200352  0.499278  1
  Fe  Fe148  1  0.686131  0.176199  0.515177  1
  Fe  Fe149  1  0.351588  0.867019  0.499278  1
  Fe  Fe150  1  0.519464  0.842866  0.515177  1
  Fe  Fe151  1  0.517045  0.557838  0.483378  1
  Fe  Fe152  1  0.684921  0.533685  0.499278  1
  Fe  Fe153  1  0.852797  0.509532  0.515177  1
  Fe  Fe154  1  0.850378  0.224505  0.483378  1
  Fe  Fe155  1  0.018254  0.200352  0.499278  1
  Fe  Fe156  1  0.186131  0.176199  0.515177  1
  Fe  Fe157  1  0.683711  0.891171  0.483378  1
  Fe  Fe158  1  0.851588  0.867019  0.499278  1
  Fe  Fe159  1  0.019464  0.842866  0.515177  1
  Fe  Fe160  1  0.017045  0.557838  0.483378  1
  Fe  Fe161  1  0.184921  0.533685  0.499278  1
  Fe  Fe162  1  0.183711  0.891171  0.483378  1
  Fe  Fe163  1  0.433711  0.391171  0.483378  1
  Fe  Fe164  1  0.434921  0.033685  0.499278  1
  Fe  Fe165  1  0.602797  0.009532  0.515177  1
  Fe  Fe166  1  0.767045  0.057838  0.483378  1
  Fe  Fe167  1  0.436131  0.676199  0.515177  1
  Fe  Fe168  1  0.600378  0.724505  0.483378  1
  Fe  Fe169  1  0.601588  0.367019  0.499278  1
  Fe  Fe170  1  0.769464  0.342866  0.515177  1
  Fe  Fe171  1  0.933711  0.391171  0.483378  1
  Fe  Fe172  1  0.934921  0.033685  0.499278  1
  Fe  Fe173  1  0.102797  0.009532  0.515177  1
  Fe  Fe174  1  0.267045  0.057838  0.483378  1
  Fe  Fe175  1  0.768254  0.700352  0.499278  1
  Fe  Fe176  1  0.936131  0.676199  0.515177  1
  Fe  Fe177  1  0.100378  0.724505  0.483378  1
  Fe  Fe178  1  0.101588  0.367019  0.499278  1
  Fe  Fe179  1  0.269464  0.342866  0.515177  1
  Fe  Fe180  1  0.268254  0.700352  0.499278  1
  Fe  Fe181  1  0.356387  0.436913  0.562945  1
  Fe  Fe182  1  0.353940  0.151795  0.531185  1
  Fe  Fe183  1  0.521792  0.127656  0.547094  1
  Fe  Fe184  1  0.689720  0.103579  0.562945  1
  Fe  Fe185  1  0.355126  0.794323  0.547094  1
  Fe  Fe186  1  0.523053  0.770246  0.562945  1
  Fe  Fe187  1  0.520606  0.485128  0.531185  1
  Fe  Fe188  1  0.688459  0.460990  0.547094  1
  Fe  Fe189  1  0.856387  0.436913  0.562945  1
  Fe  Fe190  1  0.853940  0.151795  0.531185  1
  Fe  Fe191  1  0.021792  0.127656  0.547094  1
  Fe  Fe192  1  0.189720  0.103579  0.562945  1
  Fe  Fe193  1  0.687273  0.818462  0.531185  1
  Fe  Fe194  1  0.855126  0.794323  0.547094  1
  Fe  Fe195  1  0.023053  0.770246  0.562945  1
  Fe  Fe196  1  0.020606  0.485128  0.531185  1
  Fe  Fe197  1  0.188459  0.460990  0.547094  1
  Fe  Fe198  1  0.187273  0.818462  0.531185  1
  Fe  Fe199  1  0.437273  0.318462  0.531185  1
  Fe  Fe200  1  0.438459  0.960990  0.547094  1
  Fe  Fe201  1  0.606387  0.936913  0.562945  1
  Fe  Fe202  1  0.770606  0.985128  0.531185  1
  Fe  Fe203  1  0.439720  0.603579  0.562945  1
  Fe  Fe204  1  0.603940  0.651795  0.531185  1
  Fe  Fe205  1  0.605126  0.294323  0.547094  1
  Fe  Fe206  1  0.773053  0.270246  0.562945  1
  Fe  Fe207  1  0.937273  0.318462  0.531185  1
  Fe  Fe208  1  0.938459  0.960990  0.547094  1
  Fe  Fe209  1  0.106387  0.936913  0.562945  1
  Fe  Fe210  1  0.270606  0.985128  0.531185  1
  Fe  Fe211  1  0.771792  0.627656  0.547094  1
  Fe  Fe212  1  0.939720  0.603579  0.562945  1
  Fe  Fe213  1  0.103940  0.651795  0.531185  1
  Fe  Fe214  1  0.105126  0.294323  0.547094  1
  Fe  Fe215  1  0.273053  0.270246  0.562945  1
  Fe  Fe216  1  0.271792  0.627656  0.547094  1
  Fe  Fe217  1  0.360067  0.364433  0.610628  1
  Fe  Fe218  1  0.357479  0.078970  0.579035  1
  Fe  Fe219  1  0.525304  0.054988  0.594917  1
  Fe  Fe220  1  0.693401  0.031099  0.610628  1
  Fe  Fe221  1  0.358637  0.721654  0.594917  1
  Fe  Fe222  1  0.526734  0.697766  0.610628  1
  Fe  Fe223  1  0.524146  0.412303  0.579035  1
  Fe  Fe224  1  0.691970  0.388321  0.594917  1
  Fe  Fe225  1  0.860067  0.364433  0.610628  1
  Fe  Fe226  1  0.857479  0.078970  0.579035  1
  Fe  Fe227  1  0.025304  0.054988  0.594917  1
  Fe  Fe228  1  0.193401  0.031099  0.610628  1
  Fe  Fe229  1  0.690813  0.745636  0.579035  1
  Fe  Fe230  1  0.858637  0.721654  0.594917  1
  Fe  Fe231  1  0.026734  0.697766  0.610628  1
  Fe  Fe232  1  0.024146  0.412303  0.579035  1
  Fe  Fe233  1  0.191970  0.388321  0.594917  1
  Fe  Fe234  1  0.190813  0.745636  0.579035  1
  Fe  Fe235  1  0.440813  0.245636  0.579035  1
  Fe  Fe236  1  0.441970  0.888321  0.594917  1
  Fe  Fe237  1  0.610067  0.864433  0.610628  1
  Fe  Fe238  1  0.774146  0.912303  0.579035  1
  Fe  Fe239  1  0.443401  0.531099  0.610628  1
  Fe  Fe240  1  0.607479  0.578970  0.579035  1
  Fe  Fe241  1  0.608637  0.221654  0.594917  1
  Fe  Fe242  1  0.776734  0.197766  0.610628  1
  Fe  Fe243  1  0.940813  0.245636  0.579035  1
  Fe  Fe244  1  0.941970  0.888321  0.594917  1
  Fe  Fe245  1  0.110067  0.864433  0.610628  1
  Fe  Fe246  1  0.274146  0.912303  0.579035  1
  Fe  Fe247  1  0.775304  0.554988  0.594917  1
  Fe  Fe248  1  0.943401  0.531099  0.610628  1
  Fe  Fe249  1  0.107479  0.578970  0.579035  1
  Fe  Fe250  1  0.108637  0.221654  0.594917  1
  Fe  Fe251  1  0.276734  0.197766  0.610628  1
  Fe  Fe252  1  0.275304  0.554988  0.594917  1
  Fe  Fe253  1  0.363845  0.292694  0.658161  1
  Fe  Fe254  1  0.360932  0.005956  0.627002  1
  Fe  Fe255  1  0.528819  0.982216  0.642721  1
  Fe  Fe256  1  0.697178  0.959360  0.658161  1
  Fe  Fe257  1  0.362152  0.648883  0.642721  1
  Fe  Fe258  1  0.530512  0.626027  0.658161  1
  Fe  Fe259  1  0.527599  0.339289  0.627002  1
  Fe  Fe260  1  0.695486  0.315549  0.642721  1
  Fe  Fe261  1  0.863845  0.292694  0.658161  1
  Fe  Fe262  1  0.860932  0.005956  0.627002  1
  Fe  Fe263  1  0.028819  0.982216  0.642721  1
  Fe  Fe264  1  0.197178  0.959360  0.658161  1
  Fe  Fe265  1  0.694266  0.672622  0.627002  1
  Fe  Fe266  1  0.862152  0.648883  0.642721  1
  Fe  Fe267  1  0.030512  0.626027  0.658161  1
  Fe  Fe268  1  0.027599  0.339289  0.627002  1
  Fe  Fe269  1  0.195486  0.315549  0.642721  1
  Fe  Fe270  1  0.194266  0.672622  0.627002  1
  Fe  Fe271  1  0.444266  0.172622  0.627002  1
  Fe  Fe272  1  0.445486  0.815549  0.642721  1
  Fe  Fe273  1  0.613845  0.792694  0.658161  1
  Fe  Fe274  1  0.777599  0.839289  0.627002  1
  Fe  Fe275  1  0.447178  0.459360  0.658161  1
  Fe  Fe276  1  0.610932  0.505956  0.627002  1
  Fe  Fe277  1  0.612152  0.148883  0.642721  1
  Fe  Fe278  1  0.780512  0.126027  0.658161  1
  Fe  Fe279  1  0.944266  0.172622  0.627002  1
  Fe  Fe280  1  0.945486  0.815549  0.642721  1
  Fe  Fe281  1  0.113845  0.792694  0.658161  1
  Fe  Fe282  1  0.277599  0.839289  0.627002  1
  Fe  Fe283  1  0.778819  0.482216  0.642721  1
  Fe  Fe284  1  0.947178  0.459360  0.658161  1
  Fe  Fe285  1  0.110932  0.505956  0.627002  1
  Fe  Fe286  1  0.112152  0.148883  0.642721  1
  Fe  Fe287  1  0.280512  0.126027  0.658161  1
  Fe  Fe288  1  0.278819  0.482216  0.642721  1
  Fe  Fe289  1  0.371202  0.226555  0.705580  1
  Fe  Fe290  1  0.363262  0.931439  0.675014  1
  Fe  Fe291  1  0.532948  0.909176  0.690453  1
  Fe  Fe292  1  0.704535  0.893221  0.705580  1
  Fe  Fe293  1  0.366281  0.575843  0.690453  1
  Fe  Fe294  1  0.537868  0.559888  0.705580  1
  Fe  Fe295  1  0.529929  0.264773  0.675014  1
  Fe  Fe296  1  0.699615  0.242510  0.690453  1
  Fe  Fe297  1  0.871202  0.226555  0.705580  1
  Fe  Fe298  1  0.863262  0.931439  0.675014  1
  Fe  Fe299  1  0.032948  0.909176  0.690453  1
  Fe  Fe300  1  0.204535  0.893221  0.705580  1
  Fe  Fe301  1  0.696596  0.598106  0.675014  1
  Fe  Fe302  1  0.866281  0.575843  0.690453  1
  Fe  Fe303  1  0.037868  0.559888  0.705580  1
  Fe  Fe304  1  0.029929  0.264773  0.675014  1
  Fe  Fe305  1  0.199615  0.242510  0.690453  1
  Fe  Fe306  1  0.196596  0.598106  0.675014  1
  Fe  Fe307  1  0.446596  0.098106  0.675014  1
  Fe  Fe308  1  0.449615  0.742510  0.690453  1
  Fe  Fe309  1  0.621202  0.726555  0.705580  1
  Fe  Fe310  1  0.779929  0.764773  0.675014  1
  Fe  Fe311  1  0.454535  0.393221  0.705580  1
  Fe  Fe312  1  0.613262  0.431439  0.675014  1
  Fe  Fe313  1  0.616281  0.075843  0.690453  1
  Fe  Fe314  1  0.787868  0.059888  0.705580  1
  Fe  Fe315  1  0.946596  0.098106  0.675014  1
  Fe  Fe316  1  0.949615  0.742510  0.690453  1
  Fe  Fe317  1  0.121202  0.726555  0.705580  1
  Fe  Fe318  1  0.279929  0.764773  0.675014  1
  Fe  Fe319  1  0.782948  0.409176  0.690453  1
  Fe  Fe320  1  0.954535  0.393221  0.705580  1
  Fe  Fe321  1  0.113262  0.431439  0.675014  1
  Fe  Fe322  1  0.116281  0.075843  0.690453  1
  Fe  Fe323  1  0.287868  0.059888  0.705580  1
  Fe  Fe324  1  0.282948  0.409176  0.690453  1
