# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.18592273
_cell_length_b   13.30508035
_cell_length_c   46.34598456
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.09604376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe324
_cell_volume   8110.15978481
_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  0.267782  0.806435  0.317307  1
  Fe  Fe2  1  0.249329  0.519616  0.283981  1
  Fe  Fe3  1  0.428806  0.495085  0.297868  1
  Fe  Fe4  1  0.601116  0.473101  0.317307  1
  Fe  Fe5  1  0.262139  0.161752  0.297868  1
  Fe  Fe6  1  0.434449  0.139768  0.317307  1
  Fe  Fe7  1  0.415996  0.852949  0.283981  1
  Fe  Fe8  1  0.595473  0.828418  0.297868  1
  Fe  Fe9  1  0.767782  0.806435  0.317307  1
  Fe  Fe10  1  0.749329  0.519616  0.283981  1
  Fe  Fe11  1  0.928806  0.495085  0.297868  1
  Fe  Fe12  1  0.101116  0.473101  0.317307  1
  Fe  Fe13  1  0.582663  0.186282  0.283981  1
  Fe  Fe14  1  0.762139  0.161752  0.297868  1
  Fe  Fe15  1  0.934449  0.139768  0.317307  1
  Fe  Fe16  1  0.915996  0.852949  0.283981  1
  Fe  Fe17  1  0.095473  0.828418  0.297868  1
  Fe  Fe18  1  0.082663  0.186282  0.283981  1
  Fe  Fe19  1  0.294914  0.701429  0.274704  1
  Fe  Fe20  1  0.302447  0.341465  0.290075  1
  Fe  Fe21  1  0.477045  0.317904  0.306493  1
  Fe  Fe22  1  0.628247  0.368096  0.274704  1
  Fe  Fe23  1  0.310378  0.984571  0.306493  1
  Fe  Fe24  1  0.461580  0.034762  0.274704  1
  Fe  Fe25  1  0.469113  0.674798  0.290075  1
  Fe  Fe26  1  0.643712  0.651237  0.306493  1
  Fe  Fe27  1  0.794914  0.701429  0.274704  1
  Fe  Fe28  1  0.802447  0.341465  0.290075  1
  Fe  Fe29  1  0.977045  0.317904  0.306493  1
  Fe  Fe30  1  0.128247  0.368096  0.274704  1
  Fe  Fe31  1  0.635780  0.008132  0.290075  1
  Fe  Fe32  1  0.810378  0.984571  0.306493  1
  Fe  Fe33  1  0.961580  0.034762  0.274704  1
  Fe  Fe34  1  0.969113  0.674798  0.290075  1
  Fe  Fe35  1  0.143712  0.651237  0.306493  1
  Fe  Fe36  1  0.135780  0.008132  0.290075  1
  Fe  Fe37  1  0.295108  0.736722  0.367048  1
  Fe  Fe38  1  0.277915  0.449713  0.332666  1
  Fe  Fe39  1  0.452048  0.425834  0.349424  1
  Fe  Fe40  1  0.628442  0.403389  0.367048  1
  Fe  Fe41  1  0.285381  0.092500  0.349424  1
  Fe  Fe42  1  0.461775  0.070055  0.367048  1
  Fe  Fe43  1  0.444582  0.783046  0.332666  1
  Fe  Fe44  1  0.618714  0.759167  0.349424  1
  Fe  Fe45  1  0.795108  0.736722  0.367048  1
  Fe  Fe46  1  0.777915  0.449713  0.332666  1
  Fe  Fe47  1  0.952048  0.425834  0.349424  1
  Fe  Fe48  1  0.128442  0.403389  0.367048  1
  Fe  Fe49  1  0.611249  0.116379  0.332666  1
  Fe  Fe50  1  0.785381  0.092500  0.349424  1
  Fe  Fe51  1  0.961775  0.070055  0.367048  1
  Fe  Fe52  1  0.944582  0.783046  0.332666  1
  Fe  Fe53  1  0.118714  0.759167  0.349424  1
  Fe  Fe54  1  0.111249  0.116379  0.332666  1
  Fe  Fe55  1  0.322636  0.630727  0.323770  1
  Fe  Fe56  1  0.330507  0.273379  0.340769  1
  Fe  Fe57  1  0.509132  0.250767  0.356525  1
  Fe  Fe58  1  0.655969  0.297393  0.323770  1
  Fe  Fe59  1  0.342466  0.917434  0.356525  1
  Fe  Fe60  1  0.489302  0.964060  0.323770  1
  Fe  Fe61  1  0.497174  0.606712  0.340769  1
  Fe  Fe62  1  0.675799  0.584100  0.356525  1
  Fe  Fe63  1  0.822636  0.630727  0.323770  1
  Fe  Fe64  1  0.830507  0.273379  0.340769  1
  Fe  Fe65  1  0.009132  0.250767  0.356525  1
  Fe  Fe66  1  0.155969  0.297393  0.323770  1
  Fe  Fe67  1  0.663841  0.940046  0.340769  1
  Fe  Fe68  1  0.842466  0.917434  0.356525  1
  Fe  Fe69  1  0.989302  0.964060  0.323770  1
  Fe  Fe70  1  0.997174  0.606712  0.340769  1
  Fe  Fe71  1  0.175799  0.584100  0.356525  1
  Fe  Fe72  1  0.163841  0.940046  0.340769  1
  Fe  Fe73  1  0.323463  0.667169  0.417219  1
  Fe  Fe74  1  0.304275  0.380211  0.383639  1
  Fe  Fe75  1  0.480279  0.356654  0.400207  1
  Fe  Fe76  1  0.656796  0.333836  0.417219  1
  Fe  Fe77  1  0.313613  0.023321  0.400207  1
  Fe  Fe78  1  0.490130  1.000503  0.417219  1
  Fe  Fe79  1  0.470942  0.713544  0.383639  1
  Fe  Fe80  1  0.646946  0.689987  0.400207  1
  Fe  Fe81  1  0.823463  0.667169  0.417219  1
  Fe  Fe82  1  0.804275  0.380211  0.383639  1
  Fe  Fe83  1  0.980279  0.356654  0.400207  1
  Fe  Fe84  1  0.156796  0.333836  0.417219  1
  Fe  Fe85  1  0.637608  0.046878  0.383639  1
  Fe  Fe86  1  0.813613  0.023321  0.400207  1
  Fe  Fe87  1  0.990130  1.000503  0.417219  1
  Fe  Fe88  1  0.970942  0.713544  0.383639  1
  Fe  Fe89  1  0.146946  0.689987  0.400207  1
  Fe  Fe90  1  0.137608  0.046878  0.383639  1
  Fe  Fe91  1  0.350971  0.560531  0.374000  1
  Fe  Fe92  1  0.361319  0.203878  0.390009  1
  Fe  Fe93  1  0.537468  0.181622  0.406963  1
  Fe  Fe94  1  0.684304  0.227198  0.374000  1
  Fe  Fe95  1  0.370802  0.848289  0.406963  1
  Fe  Fe96  1  0.517637  0.893865  0.374000  1
  Fe  Fe97  1  0.527986  0.537212  0.390009  1
  Fe  Fe98  1  0.704135  0.514955  0.406963  1
  Fe  Fe99  1  0.850971  0.560531  0.374000  1
  Fe  Fe100  1  0.861319  0.203878  0.390009  1
  Fe  Fe101  1  0.037468  0.181622  0.406963  1
  Fe  Fe102  1  0.184304  0.227198  0.374000  1
  Fe  Fe103  1  0.694652  0.870545  0.390009  1
  Fe  Fe104  1  0.870802  0.848289  0.406963  1
  Fe  Fe105  1  0.017637  0.893865  0.374000  1
  Fe  Fe106  1  0.027986  0.537212  0.390009  1
  Fe  Fe107  1  0.204135  0.514955  0.406963  1
  Fe  Fe108  1  0.194652  0.870545  0.390009  1
  Fe  Fe109  1  0.352904  0.597602  0.467244  1
  Fe  Fe110  1  0.333289  0.310338  0.433751  1
  Fe  Fe111  1  0.509639  0.287386  0.450534  1
  Fe  Fe112  1  0.686238  0.264269  0.467244  1
  Fe  Fe113  1  0.342973  0.954053  0.450534  1
  Fe  Fe114  1  0.519571  0.930935  0.467244  1
  Fe  Fe115  1  0.499955  0.643671  0.433751  1
  Fe  Fe116  1  0.676306  0.620719  0.450534  1
  Fe  Fe117  1  0.852904  0.597602  0.467244  1
  Fe  Fe118  1  0.833289  0.310338  0.433751  1
  Fe  Fe119  1  0.009639  0.287386  0.450534  1
  Fe  Fe120  1  0.186238  0.264269  0.467244  1
  Fe  Fe121  1  0.666622  0.977004  0.433751  1
  Fe  Fe122  1  0.842973  0.954053  0.450534  1
  Fe  Fe123  1  0.019571  0.930935  0.467244  1
  Fe  Fe124  1  0.999955  0.643671  0.433751  1
  Fe  Fe125  1  0.176306  0.620719  0.450534  1
  Fe  Fe126  1  0.166622  0.977004  0.433751  1
  Fe  Fe127  1  0.380775  0.491461  0.423664  1
  Fe  Fe128  1  0.390563  0.135033  0.440088  1
  Fe  Fe129  1  0.567163  0.112055  0.456855  1
  Fe  Fe130  1  0.714108  0.158128  0.423664  1
  Fe  Fe131  1  0.400497  0.778722  0.456855  1
  Fe  Fe132  1  0.547442  0.824795  0.423664  1
  Fe  Fe133  1  0.557229  0.468367  0.440088  1
  Fe  Fe134  1  0.733830  0.445388  0.456855  1
  Fe  Fe135  1  0.880775  0.491461  0.423664  1
  Fe  Fe136  1  0.890563  0.135033  0.440088  1
  Fe  Fe137  1  0.067163  0.112055  0.456855  1
  Fe  Fe138  1  0.214108  0.158128  0.423664  1
  Fe  Fe139  1  0.723896  0.801700  0.440088  1
  Fe  Fe140  1  0.900497  0.778722  0.456855  1
  Fe  Fe141  1  0.047442  0.824795  0.423664  1
  Fe  Fe142  1  0.057229  0.468367  0.440088  1
  Fe  Fe143  1  0.233830  0.445388  0.456855  1
  Fe  Fe144  1  0.223896  0.801700  0.440088  1
  Fe  Fe145  1  0.382604  0.528251  0.517190  1
  Fe  Fe146  1  0.362770  0.241015  0.483840  1
  Fe  Fe147  1  0.539321  0.217948  0.500586  1
  Fe  Fe148  1  0.715938  0.194918  0.517190  1
  Fe  Fe149  1  0.372654  0.884615  0.500586  1
  Fe  Fe150  1  0.549271  0.861585  0.517190  1
  Fe  Fe151  1  0.529436  0.574348  0.483840  1
  Fe  Fe152  1  0.705987  0.551282  0.500586  1
  Fe  Fe153  1  0.882604  0.528251  0.517190  1
  Fe  Fe154  1  0.862770  0.241015  0.483840  1
  Fe  Fe155  1  0.039321  0.217948  0.500586  1
  Fe  Fe156  1  0.215938  0.194918  0.517190  1
  Fe  Fe157  1  0.696103  0.907682  0.483840  1
  Fe  Fe158  1  0.872654  0.884615  0.500586  1
  Fe  Fe159  1  0.049271  0.861585  0.517190  1
  Fe  Fe160  1  0.029436  0.574348  0.483840  1
  Fe  Fe161  1  0.205987  0.551282  0.500586  1
  Fe  Fe162  1  0.196103  0.907682  0.483840  1
  Fe  Fe163  1  0.410331  0.422175  0.473500  1
  Fe  Fe164  1  0.420281  0.065811  0.490105  1
  Fe  Fe165  1  0.596832  0.042745  0.506850  1
  Fe  Fe166  1  0.743664  0.088842  0.473500  1
  Fe  Fe167  1  0.430166  0.709411  0.506850  1
  Fe  Fe168  1  0.576997  0.755509  0.473500  1
  Fe  Fe169  1  0.586948  0.399145  0.490105  1
  Fe  Fe170  1  0.763499  0.376078  0.506850  1
  Fe  Fe171  1  0.910331  0.422175  0.473500  1
  Fe  Fe172  1  0.920281  0.065811  0.490105  1
  Fe  Fe173  1  0.096832  0.042745  0.506850  1
  Fe  Fe174  1  0.243664  0.088842  0.473500  1
  Fe  Fe175  1  0.753615  0.732478  0.490105  1
  Fe  Fe176  1  0.930166  0.709411  0.506850  1
  Fe  Fe177  1  0.076997  0.755509  0.473500  1
  Fe  Fe178  1  0.086948  0.399145  0.490105  1
  Fe  Fe179  1  0.263499  0.376078  0.506850  1
  Fe  Fe180  1  0.253615  0.732478  0.490105  1
  Fe  Fe181  1  0.412160  0.458965  0.567027  1
  Fe  Fe182  1  0.392439  0.171705  0.533835  1
  Fe  Fe183  1  0.569039  0.148726  0.550603  1
  Fe  Fe184  1  0.745494  0.125632  0.567027  1
  Fe  Fe185  1  0.402372  0.815393  0.550603  1
  Fe  Fe186  1  0.578827  0.792298  0.567027  1
  Fe  Fe187  1  0.559105  0.505038  0.533835  1
  Fe  Fe188  1  0.735706  0.482060  0.550603  1
  Fe  Fe189  1  0.912160  0.458965  0.567027  1
  Fe  Fe190  1  0.892439  0.171705  0.533835  1
  Fe  Fe191  1  0.069039  0.148726  0.550603  1
  Fe  Fe192  1  0.245494  0.125632  0.567027  1
  Fe  Fe193  1  0.725772  0.838372  0.533835  1
  Fe  Fe194  1  0.902372  0.815393  0.550603  1
  Fe  Fe195  1  0.078827  0.792298  0.567027  1
  Fe  Fe196  1  0.059105  0.505038  0.533835  1
  Fe  Fe197  1  0.235706  0.482060  0.550603  1
  Fe  Fe198  1  0.225772  0.838372  0.533835  1
  Fe  Fe199  1  0.440031  0.352825  0.523446  1
  Fe  Fe200  1  0.449962  0.996374  0.540156  1
  Fe  Fe201  1  0.626313  0.973422  0.556940  1
  Fe  Fe202  1  0.773364  0.019491  0.523446  1
  Fe  Fe203  1  0.459647  0.640089  0.556940  1
  Fe  Fe204  1  0.606697  0.686158  0.523446  1
  Fe  Fe205  1  0.616629  0.329707  0.540156  1
  Fe  Fe206  1  0.792980  0.306755  0.556940  1
  Fe  Fe207  1  0.940031  0.352825  0.523446  1
  Fe  Fe208  1  0.949962  0.996374  0.540156  1
  Fe  Fe209  1  0.126313  0.973422  0.556940  1
  Fe  Fe210  1  0.273364  0.019491  0.523446  1
  Fe  Fe211  1  0.783296  0.663040  0.540156  1
  Fe  Fe212  1  0.959647  0.640089  0.556940  1
  Fe  Fe213  1  0.106697  0.686158  0.523446  1
  Fe  Fe214  1  0.116629  0.329707  0.540156  1
  Fe  Fe215  1  0.292980  0.306755  0.556940  1
  Fe  Fe216  1  0.283296  0.663040  0.540156  1
  Fe  Fe217  1  0.441965  0.389895  0.616690  1
  Fe  Fe218  1  0.422133  0.102138  0.583728  1
  Fe  Fe219  1  0.598283  0.079881  0.600681  1
  Fe  Fe220  1  0.775298  0.056562  0.616690  1
  Fe  Fe221  1  0.431616  0.746548  0.600681  1
  Fe  Fe222  1  0.608631  0.723228  0.616690  1
  Fe  Fe223  1  0.588800  0.435471  0.583728  1
  Fe  Fe224  1  0.764950  0.413215  0.600681  1
  Fe  Fe225  1  0.941965  0.389895  0.616690  1
  Fe  Fe226  1  0.922133  0.102138  0.583728  1
  Fe  Fe227  1  0.098283  0.079881  0.600681  1
  Fe  Fe228  1  0.275298  0.056562  0.616690  1
  Fe  Fe229  1  0.755467  0.768805  0.583728  1
  Fe  Fe230  1  0.931616  0.746548  0.600681  1
  Fe  Fe231  1  0.108631  0.723228  0.616690  1
  Fe  Fe232  1  0.088800  0.435471  0.583728  1
  Fe  Fe233  1  0.264950  0.413215  0.600681  1
  Fe  Fe234  1  0.255467  0.768805  0.583728  1
  Fe  Fe235  1  0.469472  0.283257  0.573471  1
  Fe  Fe236  1  0.479322  0.927106  0.590484  1
  Fe  Fe237  1  0.655327  0.903549  0.607051  1
  Fe  Fe238  1  0.802805  0.949924  0.573471  1
  Fe  Fe239  1  0.488660  0.570215  0.607051  1
  Fe  Fe240  1  0.636139  0.616590  0.573471  1
  Fe  Fe241  1  0.645989  0.260439  0.590484  1
  Fe  Fe242  1  0.821993  0.236882  0.607051  1
  Fe  Fe243  1  0.969472  0.283257  0.573471  1
  Fe  Fe244  1  0.979322  0.927106  0.590484  1
  Fe  Fe245  1  0.155327  0.903549  0.607051  1
  Fe  Fe246  1  0.302805  0.949924  0.573471  1
  Fe  Fe247  1  0.812656  0.593772  0.590484  1
  Fe  Fe248  1  0.988660  0.570215  0.607051  1
  Fe  Fe249  1  0.136139  0.616590  0.573471  1
  Fe  Fe250  1  0.145989  0.260439  0.590484  1
  Fe  Fe251  1  0.321993  0.236882  0.607051  1
  Fe  Fe252  1  0.312656  0.593772  0.590484  1
  Fe  Fe253  1  0.470299  0.319700  0.666921  1
  Fe  Fe254  1  0.450469  0.032993  0.634166  1
  Fe  Fe255  1  0.629095  0.010381  0.649921  1
  Fe  Fe256  1  0.803633  0.986366  0.666921  1
  Fe  Fe257  1  0.462428  0.677047  0.649921  1
  Fe  Fe258  1  0.636966  0.653033  0.666921  1
  Fe  Fe259  1  0.617136  0.366326  0.634166  1
  Fe  Fe260  1  0.795761  0.343714  0.649921  1
  Fe  Fe261  1  0.970299  0.319700  0.666921  1
  Fe  Fe262  1  0.950469  0.032993  0.634166  1
  Fe  Fe263  1  0.129095  0.010381  0.649921  1
  Fe  Fe264  1  0.303633  0.986366  0.666921  1
  Fe  Fe265  1  0.783803  0.699660  0.634166  1
  Fe  Fe266  1  0.962428  0.677047  0.649921  1
  Fe  Fe267  1  0.136966  0.653033  0.666921  1
  Fe  Fe268  1  0.117136  0.366326  0.634166  1
  Fe  Fe269  1  0.295761  0.343714  0.649921  1
  Fe  Fe270  1  0.283803  0.699660  0.634166  1
  Fe  Fe271  1  0.497827  0.213704  0.623642  1
  Fe  Fe272  1  0.507554  0.857926  0.641266  1
  Fe  Fe273  1  0.681686  0.834047  0.658024  1
  Fe  Fe274  1  0.831160  0.880371  0.623642  1
  Fe  Fe275  1  0.515020  0.500714  0.658024  1
  Fe  Fe276  1  0.664494  0.547038  0.623642  1
  Fe  Fe277  1  0.674221  0.191259  0.641266  1
  Fe  Fe278  1  0.848353  0.167380  0.658024  1
  Fe  Fe279  1  0.997827  0.213704  0.623642  1
  Fe  Fe280  1  0.007554  0.857926  0.641266  1
  Fe  Fe281  1  0.181686  0.834047  0.658024  1
  Fe  Fe282  1  0.331160  0.880371  0.623642  1
  Fe  Fe283  1  0.840887  0.524593  0.641266  1
  Fe  Fe284  1  0.015020  0.500714  0.658024  1
  Fe  Fe285  1  0.164494  0.547038  0.623642  1
  Fe  Fe286  1  0.174221  0.191259  0.641266  1
  Fe  Fe287  1  0.348353  0.167380  0.658024  1
  Fe  Fe288  1  0.340887  0.524593  0.641266  1
  Fe  Fe289  1  0.498021  0.248998  0.715986  1
  Fe  Fe290  1  0.482557  0.965856  0.684197  1
  Fe  Fe291  1  0.657155  0.942295  0.700615  1
  Fe  Fe292  1  0.831355  0.915664  0.715986  1
  Fe  Fe293  1  0.490488  0.608961  0.700615  1
  Fe  Fe294  1  0.664688  0.582331  0.715986  1
  Fe  Fe295  1  0.649224  0.299189  0.684197  1
  Fe  Fe296  1  0.823822  0.275628  0.700615  1
  Fe  Fe297  1  0.998021  0.248998  0.715986  1
  Fe  Fe298  1  0.982557  0.965856  0.684197  1
  Fe  Fe299  1  0.157155  0.942295  0.700615  1
  Fe  Fe300  1  0.331355  0.915664  0.715986  1
  Fe  Fe301  1  0.815890  0.632522  0.684197  1
  Fe  Fe302  1  0.990488  0.608961  0.700615  1
  Fe  Fe303  1  0.164688  0.582331  0.715986  1
  Fe  Fe304  1  0.149224  0.299189  0.684197  1
  Fe  Fe305  1  0.323822  0.275628  0.700615  1
  Fe  Fe306  1  0.315890  0.632522  0.684197  1
  Fe  Fe307  1  0.525153  0.143992  0.673383  1
  Fe  Fe308  1  0.530796  0.788675  0.692823  1
  Fe  Fe309  1  0.710273  0.764144  0.706709  1
  Fe  Fe310  1  0.858486  0.810659  0.673383  1
  Fe  Fe311  1  0.543606  0.430811  0.706709  1
  Fe  Fe312  1  0.691820  0.477325  0.673383  1
  Fe  Fe313  1  0.697463  0.122008  0.692823  1
  Fe  Fe314  1  0.876939  0.097477  0.706709  1
  Fe  Fe315  1  0.025153  0.143992  0.673383  1
  Fe  Fe316  1  0.030796  0.788675  0.692823  1
  Fe  Fe317  1  0.210273  0.764144  0.706709  1
  Fe  Fe318  1  0.358486  0.810659  0.673383  1
  Fe  Fe319  1  0.864129  0.455341  0.692823  1
  Fe  Fe320  1  0.043606  0.430811  0.706709  1
  Fe  Fe321  1  0.191820  0.477325  0.673383  1
  Fe  Fe322  1  0.197463  0.122008  0.692823  1
  Fe  Fe323  1  0.376939  0.097477  0.706709  1
  Fe  Fe324  1  0.364129  0.455341  0.692823  1
