# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.55026819
_cell_length_b   13.51260772
_cell_length_c   47.86768371
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.20911687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe324
_cell_volume   8740.90733199
_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  0.342620  0.786087  0.322085  1
  Fe  Fe2  1  0.332700  0.490168  0.291710  1
  Fe  Fe3  1  0.505890  0.474705  0.306542  1
  Fe  Fe4  1  0.675953  0.452754  0.322085  1
  Fe  Fe5  1  0.339224  0.141372  0.306542  1
  Fe  Fe6  1  0.509287  0.119420  0.322085  1
  Fe  Fe7  1  0.499367  0.823502  0.291710  1
  Fe  Fe8  1  0.672557  0.808038  0.306542  1
  Fe  Fe9  1  0.842620  0.786087  0.322085  1
  Fe  Fe10  1  0.832700  0.490168  0.291710  1
  Fe  Fe11  1  1.005890  0.474705  0.306542  1
  Fe  Fe12  1  0.175953  0.452754  0.322085  1
  Fe  Fe13  1  0.666034  0.156835  0.291710  1
  Fe  Fe14  1  0.839224  0.141372  0.306542  1
  Fe  Fe15  1  1.009287  0.119420  0.322085  1
  Fe  Fe16  1  0.999367  0.823502  0.291710  1
  Fe  Fe17  1  0.172557  0.808038  0.306542  1
  Fe  Fe18  1  0.166034  0.156835  0.291710  1
  Fe  Fe19  1  0.416034  0.656835  0.291710  1
  Fe  Fe20  1  0.422557  0.308038  0.306542  1
  Fe  Fe21  1  0.592620  0.286087  0.322085  1
  Fe  Fe22  1  0.749367  0.323502  0.291710  1
  Fe  Fe23  1  0.425953  0.952754  0.322085  1
  Fe  Fe24  1  0.582700  0.990168  0.291710  1
  Fe  Fe25  1  0.589224  0.641372  0.306542  1
  Fe  Fe26  1  0.759287  0.619420  0.322085  1
  Fe  Fe27  1  0.916034  0.656835  0.291710  1
  Fe  Fe28  1  0.922557  0.308038  0.306542  1
  Fe  Fe29  1  0.092620  0.286087  0.322085  1
  Fe  Fe30  1  0.249367  0.323502  0.291710  1
  Fe  Fe31  1  0.755890  0.974705  0.306542  1
  Fe  Fe32  1  0.925953  0.952754  0.322085  1
  Fe  Fe33  1  0.082700  0.990168  0.291710  1
  Fe  Fe34  1  0.089224  0.641372  0.306542  1
  Fe  Fe35  1  0.259287  0.619420  0.322085  1
  Fe  Fe36  1  0.255890  0.974705  0.306542  1
  Fe  Fe37  1  0.346037  0.711751  0.369790  1
  Fe  Fe38  1  0.342464  0.424634  0.338777  1
  Fe  Fe39  1  0.511173  0.402199  0.354120  1
  Fe  Fe40  1  0.679371  0.378418  0.369790  1
  Fe  Fe41  1  0.344506  0.068866  0.354120  1
  Fe  Fe42  1  0.512704  0.045084  0.369790  1
  Fe  Fe43  1  0.509131  0.757967  0.338777  1
  Fe  Fe44  1  0.677839  0.735533  0.354120  1
  Fe  Fe45  1  0.846037  0.711751  0.369790  1
  Fe  Fe46  1  0.842464  0.424634  0.338777  1
  Fe  Fe47  1  1.011173  0.402199  0.354120  1
  Fe  Fe48  1  0.179371  0.378418  0.369790  1
  Fe  Fe49  1  0.675798  0.091301  0.338777  1
  Fe  Fe50  1  0.844506  0.068866  0.354120  1
  Fe  Fe51  1  0.012704  0.045084  0.369790  1
  Fe  Fe52  1  1.009131  0.757967  0.338777  1
  Fe  Fe53  1  0.177839  0.735533  0.354120  1
  Fe  Fe54  1  0.175798  0.091301  0.338777  1
  Fe  Fe55  1  0.425798  0.591301  0.338777  1
  Fe  Fe56  1  0.427839  0.235533  0.354120  1
  Fe  Fe57  1  0.596037  0.211751  0.369790  1
  Fe  Fe58  1  0.759131  0.257967  0.338777  1
  Fe  Fe59  1  0.429371  0.878418  0.369790  1
  Fe  Fe60  1  0.592464  0.924634  0.338777  1
  Fe  Fe61  1  0.594506  0.568866  0.354120  1
  Fe  Fe62  1  0.762704  0.545084  0.369790  1
  Fe  Fe63  1  0.925798  0.591301  0.338777  1
  Fe  Fe64  1  0.927839  0.235533  0.354120  1
  Fe  Fe65  1  0.096037  0.211751  0.369790  1
  Fe  Fe66  1  0.259131  0.257967  0.338777  1
  Fe  Fe67  1  0.761173  0.902199  0.354120  1
  Fe  Fe68  1  0.929371  0.878418  0.369790  1
  Fe  Fe69  1  0.092464  0.924634  0.338777  1
  Fe  Fe70  1  0.094506  0.568866  0.354120  1
  Fe  Fe71  1  0.262704  0.545084  0.369790  1
  Fe  Fe72  1  0.261173  0.902199  0.354120  1
  Fe  Fe73  1  0.350552  0.639042  0.417464  1
  Fe  Fe74  1  0.347297  0.353385  0.386040  1
  Fe  Fe75  1  0.515743  0.329642  0.401657  1
  Fe  Fe76  1  0.683886  0.305708  0.417464  1
  Fe  Fe77  1  0.349077  0.996308  0.401657  1
  Fe  Fe78  1  0.517219  0.972375  0.417464  1
  Fe  Fe79  1  0.513964  0.686718  0.386040  1
  Fe  Fe80  1  0.682410  0.662975  0.401657  1
  Fe  Fe81  1  0.850552  0.639042  0.417464  1
  Fe  Fe82  1  0.847297  0.353385  0.386040  1
  Fe  Fe83  1  0.015743  0.329642  0.401657  1
  Fe  Fe84  1  0.183886  0.305708  0.417464  1
  Fe  Fe85  1  0.680630  0.020052  0.386040  1
  Fe  Fe86  1  0.849077  0.996308  0.401657  1
  Fe  Fe87  1  0.017219  0.972375  0.417464  1
  Fe  Fe88  1  0.013964  0.686718  0.386040  1
  Fe  Fe89  1  0.182410  0.662975  0.401657  1
  Fe  Fe90  1  0.180630  0.020052  0.386040  1
  Fe  Fe91  1  0.430630  0.520052  0.386040  1
  Fe  Fe92  1  0.432410  0.162975  0.401657  1
  Fe  Fe93  1  0.600552  0.139042  0.417464  1
  Fe  Fe94  1  0.763964  0.186718  0.386040  1
  Fe  Fe95  1  0.433886  0.805708  0.417464  1
  Fe  Fe96  1  0.597297  0.853385  0.386040  1
  Fe  Fe97  1  0.599077  0.496308  0.401657  1
  Fe  Fe98  1  0.767219  0.472375  0.417464  1
  Fe  Fe99  1  0.930630  0.520052  0.386040  1
  Fe  Fe100  1  0.932410  0.162975  0.401657  1
  Fe  Fe101  1  0.100552  0.139042  0.417464  1
  Fe  Fe102  1  0.263964  0.186718  0.386040  1
  Fe  Fe103  1  0.765743  0.829642  0.401657  1
  Fe  Fe104  1  0.933886  0.805708  0.417464  1
  Fe  Fe105  1  0.097297  0.853385  0.386040  1
  Fe  Fe106  1  0.099077  0.496308  0.401657  1
  Fe  Fe107  1  0.267219  0.472375  0.417464  1
  Fe  Fe108  1  0.265743  0.829642  0.401657  1
  Fe  Fe109  1  0.355160  0.566514  0.465031  1
  Fe  Fe110  1  0.352029  0.281211  0.433446  1
  Fe  Fe111  1  0.520300  0.257243  0.449207  1
  Fe  Fe112  1  0.688494  0.233181  0.465031  1
  Fe  Fe113  1  0.353633  0.923910  0.449207  1
  Fe  Fe114  1  0.521827  0.899847  0.465031  1
  Fe  Fe115  1  0.518695  0.614544  0.433446  1
  Fe  Fe116  1  0.686967  0.590576  0.449207  1
  Fe  Fe117  1  0.855160  0.566514  0.465031  1
  Fe  Fe118  1  0.852029  0.281211  0.433446  1
  Fe  Fe119  1  0.020300  0.257243  0.449207  1
  Fe  Fe120  1  0.188494  0.233181  0.465031  1
  Fe  Fe121  1  0.685362  0.947878  0.433446  1
  Fe  Fe122  1  0.853633  0.923910  0.449207  1
  Fe  Fe123  1  0.021827  0.899847  0.465031  1
  Fe  Fe124  1  0.018695  0.614544  0.433446  1
  Fe  Fe125  1  0.186967  0.590576  0.449207  1
  Fe  Fe126  1  0.185362  0.947878  0.433446  1
  Fe  Fe127  1  0.435362  0.447878  0.433446  1
  Fe  Fe128  1  0.436967  0.090576  0.449207  1
  Fe  Fe129  1  0.605160  0.066514  0.465031  1
  Fe  Fe130  1  0.768695  0.114544  0.433446  1
  Fe  Fe131  1  0.438494  0.733181  0.465031  1
  Fe  Fe132  1  0.602029  0.781211  0.433446  1
  Fe  Fe133  1  0.603633  0.423910  0.449207  1
  Fe  Fe134  1  0.771827  0.399847  0.465031  1
  Fe  Fe135  1  0.935362  0.447878  0.433446  1
  Fe  Fe136  1  0.936967  0.090576  0.449207  1
  Fe  Fe137  1  0.105160  0.066514  0.465031  1
  Fe  Fe138  1  0.268695  0.114544  0.433446  1
  Fe  Fe139  1  0.770300  0.757243  0.449207  1
  Fe  Fe140  1  0.938494  0.733181  0.465031  1
  Fe  Fe141  1  0.102029  0.781211  0.433446  1
  Fe  Fe142  1  0.103633  0.423910  0.449207  1
  Fe  Fe143  1  0.271827  0.399847  0.465031  1
  Fe  Fe144  1  0.270300  0.757243  0.449207  1
  Fe  Fe145  1  0.359780  0.494098  0.512558  1
  Fe  Fe146  1  0.356670  0.208886  0.480936  1
  Fe  Fe147  1  0.524892  0.184825  0.496747  1
  Fe  Fe148  1  0.693114  0.160765  0.512558  1
  Fe  Fe149  1  0.358225  0.851492  0.496747  1
  Fe  Fe150  1  0.526447  0.827431  0.512558  1
  Fe  Fe151  1  0.523337  0.542220  0.480936  1
  Fe  Fe152  1  0.691559  0.518159  0.496747  1
  Fe  Fe153  1  0.859780  0.494098  0.512558  1
  Fe  Fe154  1  0.856670  0.208886  0.480936  1
  Fe  Fe155  1  0.024892  0.184825  0.496747  1
  Fe  Fe156  1  0.193114  0.160765  0.512558  1
  Fe  Fe157  1  0.690003  0.875553  0.480936  1
  Fe  Fe158  1  0.858225  0.851492  0.496747  1
  Fe  Fe159  1  0.026447  0.827431  0.512558  1
  Fe  Fe160  1  0.023337  0.542220  0.480936  1
  Fe  Fe161  1  0.191559  0.518159  0.496747  1
  Fe  Fe162  1  0.190003  0.875553  0.480936  1
  Fe  Fe163  1  0.440003  0.375553  0.480936  1
  Fe  Fe164  1  0.441559  0.018159  0.496747  1
  Fe  Fe165  1  0.609780  0.994098  0.512558  1
  Fe  Fe166  1  0.773337  0.042220  0.480936  1
  Fe  Fe167  1  0.443114  0.660765  0.512558  1
  Fe  Fe168  1  0.606670  0.708886  0.480936  1
  Fe  Fe169  1  0.608225  0.351492  0.496747  1
  Fe  Fe170  1  0.776447  0.327431  0.512558  1
  Fe  Fe171  1  0.940003  0.375553  0.480936  1
  Fe  Fe172  1  0.941559  0.018159  0.496747  1
  Fe  Fe173  1  0.109780  0.994098  0.512558  1
  Fe  Fe174  1  0.273337  0.042220  0.480936  1
  Fe  Fe175  1  0.774892  0.684825  0.496747  1
  Fe  Fe176  1  0.943114  0.660765  0.512558  1
  Fe  Fe177  1  0.106670  0.708886  0.480936  1
  Fe  Fe178  1  0.108225  0.351492  0.496747  1
  Fe  Fe179  1  0.276447  0.327431  0.512558  1
  Fe  Fe180  1  0.274892  0.684825  0.496747  1
  Fe  Fe181  1  0.364422  0.421773  0.560048  1
  Fe  Fe182  1  0.361290  0.136470  0.528463  1
  Fe  Fe183  1  0.529484  0.112408  0.544287  1
  Fe  Fe184  1  0.697755  0.088440  0.560048  1
  Fe  Fe185  1  0.362817  0.779075  0.544287  1
  Fe  Fe186  1  0.531088  0.755106  0.560048  1
  Fe  Fe187  1  0.527957  0.469803  0.528463  1
  Fe  Fe188  1  0.696150  0.445741  0.544287  1
  Fe  Fe189  1  0.864422  0.421773  0.560048  1
  Fe  Fe190  1  0.861290  0.136470  0.528463  1
  Fe  Fe191  1  0.029484  0.112408  0.544287  1
  Fe  Fe192  1  0.197755  0.088440  0.560048  1
  Fe  Fe193  1  0.694623  0.803137  0.528463  1
  Fe  Fe194  1  0.862817  0.779075  0.544287  1
  Fe  Fe195  1  0.031088  0.755106  0.560048  1
  Fe  Fe196  1  0.027957  0.469803  0.528463  1
  Fe  Fe197  1  0.196150  0.445741  0.544287  1
  Fe  Fe198  1  0.194623  0.803137  0.528463  1
  Fe  Fe199  1  0.444623  0.303137  0.528463  1
  Fe  Fe200  1  0.446150  0.945741  0.544287  1
  Fe  Fe201  1  0.614422  0.921773  0.560048  1
  Fe  Fe202  1  0.777957  0.969803  0.528463  1
  Fe  Fe203  1  0.447755  0.588440  0.560048  1
  Fe  Fe204  1  0.611290  0.636470  0.528463  1
  Fe  Fe205  1  0.612817  0.279075  0.544287  1
  Fe  Fe206  1  0.781088  0.255106  0.560048  1
  Fe  Fe207  1  0.944623  0.303137  0.528463  1
  Fe  Fe208  1  0.946150  0.945741  0.544287  1
  Fe  Fe209  1  0.114422  0.921773  0.560048  1
  Fe  Fe210  1  0.277957  0.969803  0.528463  1
  Fe  Fe211  1  0.779484  0.612408  0.544287  1
  Fe  Fe212  1  0.947755  0.588440  0.560048  1
  Fe  Fe213  1  0.111290  0.636470  0.528463  1
  Fe  Fe214  1  0.112817  0.279075  0.544287  1
  Fe  Fe215  1  0.281088  0.255106  0.560048  1
  Fe  Fe216  1  0.279484  0.612408  0.544287  1
  Fe  Fe217  1  0.369154  0.349599  0.607454  1
  Fe  Fe218  1  0.365898  0.063942  0.576030  1
  Fe  Fe219  1  0.534040  0.040009  0.591837  1
  Fe  Fe220  1  0.702487  0.016266  0.607454  1
  Fe  Fe221  1  0.367374  0.706676  0.591837  1
  Fe  Fe222  1  0.535820  0.682932  0.607454  1
  Fe  Fe223  1  0.532565  0.397276  0.576030  1
  Fe  Fe224  1  0.700707  0.373343  0.591837  1
  Fe  Fe225  1  0.869154  0.349599  0.607454  1
  Fe  Fe226  1  0.865898  0.063942  0.576030  1
  Fe  Fe227  1  0.034040  0.040009  0.591837  1
  Fe  Fe228  1  0.202487  0.016266  0.607454  1
  Fe  Fe229  1  0.699232  0.730609  0.576030  1
  Fe  Fe230  1  0.867374  0.706676  0.591837  1
  Fe  Fe231  1  0.035820  0.682932  0.607454  1
  Fe  Fe232  1  0.032565  0.397276  0.576030  1
  Fe  Fe233  1  0.200707  0.373343  0.591837  1
  Fe  Fe234  1  0.199232  0.730609  0.576030  1
  Fe  Fe235  1  0.449232  0.230609  0.576030  1
  Fe  Fe236  1  0.450707  0.873343  0.591837  1
  Fe  Fe237  1  0.619154  0.849599  0.607454  1
  Fe  Fe238  1  0.782565  0.897276  0.576030  1
  Fe  Fe239  1  0.452487  0.516266  0.607454  1
  Fe  Fe240  1  0.615898  0.563942  0.576030  1
  Fe  Fe241  1  0.617374  0.206676  0.591837  1
  Fe  Fe242  1  0.785820  0.182932  0.607454  1
  Fe  Fe243  1  0.949232  0.230609  0.576030  1
  Fe  Fe244  1  0.950707  0.873343  0.591837  1
  Fe  Fe245  1  0.119154  0.849599  0.607454  1
  Fe  Fe246  1  0.282565  0.897276  0.576030  1
  Fe  Fe247  1  0.784040  0.540009  0.591837  1
  Fe  Fe248  1  0.952487  0.516266  0.607454  1
  Fe  Fe249  1  0.115898  0.563942  0.576030  1
  Fe  Fe250  1  0.117374  0.206676  0.591837  1
  Fe  Fe251  1  0.285820  0.182932  0.607454  1
  Fe  Fe252  1  0.284040  0.540009  0.591837  1
  Fe  Fe253  1  0.373986  0.278350  0.654717  1
  Fe  Fe254  1  0.370413  0.991233  0.623704  1
  Fe  Fe255  1  0.538611  0.967451  0.639374  1
  Fe  Fe256  1  0.707319  0.945017  0.654717  1
  Fe  Fe257  1  0.371944  0.634118  0.639374  1
  Fe  Fe258  1  0.540653  0.611684  0.654717  1
  Fe  Fe259  1  0.537080  0.324567  0.623704  1
  Fe  Fe260  1  0.705278  0.300785  0.639374  1
  Fe  Fe261  1  0.873986  0.278350  0.654717  1
  Fe  Fe262  1  0.870413  0.991233  0.623704  1
  Fe  Fe263  1  0.038611  0.967451  0.639374  1
  Fe  Fe264  1  0.207319  0.945017  0.654717  1
  Fe  Fe265  1  0.703746  0.657900  0.623704  1
  Fe  Fe266  1  0.871944  0.634118  0.639374  1
  Fe  Fe267  1  0.040653  0.611684  0.654717  1
  Fe  Fe268  1  0.037080  0.324567  0.623704  1
  Fe  Fe269  1  0.205278  0.300785  0.639374  1
  Fe  Fe270  1  0.203746  0.657900  0.623704  1
  Fe  Fe271  1  0.453746  0.157900  0.623704  1
  Fe  Fe272  1  0.455278  0.800785  0.639374  1
  Fe  Fe273  1  0.623986  0.778350  0.654717  1
  Fe  Fe274  1  0.787080  0.824567  0.623704  1
  Fe  Fe275  1  0.457319  0.445017  0.654717  1
  Fe  Fe276  1  0.620413  0.491233  0.623704  1
  Fe  Fe277  1  0.621944  0.134118  0.639374  1
  Fe  Fe278  1  0.790653  0.111684  0.654717  1
  Fe  Fe279  1  0.953746  0.157900  0.623704  1
  Fe  Fe280  1  0.955278  0.800785  0.639374  1
  Fe  Fe281  1  0.123986  0.778350  0.654717  1
  Fe  Fe282  1  0.287080  0.824567  0.623704  1
  Fe  Fe283  1  0.788611  0.467451  0.639374  1
  Fe  Fe284  1  0.957319  0.445017  0.654717  1
  Fe  Fe285  1  0.120413  0.491233  0.623704  1
  Fe  Fe286  1  0.121944  0.134118  0.639374  1
  Fe  Fe287  1  0.290653  0.111684  0.654717  1
  Fe  Fe288  1  0.288611  0.467451  0.639374  1
  Fe  Fe289  1  0.383750  0.212816  0.701784  1
  Fe  Fe290  1  0.373830  0.916897  0.671409  1
  Fe  Fe291  1  0.543893  0.894946  0.686952  1
  Fe  Fe292  1  0.717083  0.879483  0.701784  1
  Fe  Fe293  1  0.377227  0.561613  0.686952  1
  Fe  Fe294  1  0.550417  0.546149  0.701784  1
  Fe  Fe295  1  0.540497  0.250231  0.671409  1
  Fe  Fe296  1  0.710560  0.228279  0.686952  1
  Fe  Fe297  1  0.883750  0.212816  0.701784  1
  Fe  Fe298  1  0.873830  0.916897  0.671409  1
  Fe  Fe299  1  0.043893  0.894946  0.686952  1
  Fe  Fe300  1  0.217083  0.879483  0.701784  1
  Fe  Fe301  1  0.707164  0.583564  0.671409  1
  Fe  Fe302  1  0.877227  0.561613  0.686952  1
  Fe  Fe303  1  0.050417  0.546149  0.701784  1
  Fe  Fe304  1  0.040497  0.250231  0.671409  1
  Fe  Fe305  1  0.210560  0.228279  0.686952  1
  Fe  Fe306  1  0.207164  0.583564  0.671409  1
  Fe  Fe307  1  0.457164  0.083564  0.671409  1
  Fe  Fe308  1  0.460560  0.728279  0.686952  1
  Fe  Fe309  1  0.633750  0.712816  0.701784  1
  Fe  Fe310  1  0.790497  0.750231  0.671409  1
  Fe  Fe311  1  0.467083  0.379483  0.701784  1
  Fe  Fe312  1  0.623830  0.416897  0.671409  1
  Fe  Fe313  1  0.627227  0.061613  0.686952  1
  Fe  Fe314  1  0.800417  0.046149  0.701784  1
  Fe  Fe315  1  0.957164  0.083564  0.671409  1
  Fe  Fe316  1  0.960560  0.728279  0.686952  1
  Fe  Fe317  1  0.133750  0.712816  0.701784  1
  Fe  Fe318  1  0.290497  0.750231  0.671409  1
  Fe  Fe319  1  0.793893  0.394946  0.686952  1
  Fe  Fe320  1  0.967083  0.379483  0.701784  1
  Fe  Fe321  1  0.123830  0.416897  0.671409  1
  Fe  Fe322  1  0.127227  0.061613  0.686952  1
  Fe  Fe323  1  0.300417  0.046149  0.701784  1
  Fe  Fe324  1  0.293893  0.394946  0.686952  1
