# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.25974976
_cell_length_b   13.46339649
_cell_length_c   48.21942834
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.15460648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe324
_cell_volume   8585.57279802
_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  0.255611  0.833854  0.309655  1
  Fe  Fe2  1  0.221462  0.561183  0.274115  1
  Fe  Fe3  1  0.406638  0.527325  0.289875  1
  Fe  Fe4  1  0.588944  0.500521  0.309655  1
  Fe  Fe5  1  0.239971  0.193992  0.289875  1
  Fe  Fe6  1  0.422278  0.167187  0.309655  1
  Fe  Fe7  1  0.388129  0.894517  0.274115  1
  Fe  Fe8  1  0.573305  0.860658  0.289875  1
  Fe  Fe9  1  0.755611  0.833854  0.309655  1
  Fe  Fe10  1  0.721462  0.561183  0.274115  1
  Fe  Fe11  1  0.906638  0.527325  0.289875  1
  Fe  Fe12  1  0.088944  0.500521  0.309655  1
  Fe  Fe13  1  0.554795  0.227850  0.274115  1
  Fe  Fe14  1  0.739971  0.193992  0.289875  1
  Fe  Fe15  1  0.922278  0.167187  0.309655  1
  Fe  Fe16  1  0.888129  0.894517  0.274115  1
  Fe  Fe17  1  0.073305  0.860658  0.289875  1
  Fe  Fe18  1  0.054795  0.227850  0.274115  1
  Fe  Fe19  1  0.218780  0.749058  0.266579  1
  Fe  Fe20  1  0.231302  0.376666  0.282050  1
  Fe  Fe21  1  0.412629  0.345728  0.298744  1
  Fe  Fe22  1  0.552113  0.415724  0.266579  1
  Fe  Fe23  1  0.245962  0.012395  0.298744  1
  Fe  Fe24  1  0.385446  0.082391  0.266579  1
  Fe  Fe25  1  0.397968  0.710000  0.282050  1
  Fe  Fe26  1  0.579296  0.679061  0.298744  1
  Fe  Fe27  1  0.718780  0.749058  0.266579  1
  Fe  Fe28  1  0.731302  0.376666  0.282050  1
  Fe  Fe29  1  0.912629  0.345728  0.298744  1
  Fe  Fe30  1  0.052113  0.415724  0.266579  1
  Fe  Fe31  1  0.564635  0.043333  0.282050  1
  Fe  Fe32  1  0.745962  0.012395  0.298744  1
  Fe  Fe33  1  0.885446  0.082391  0.266579  1
  Fe  Fe34  1  0.897968  0.710000  0.282050  1
  Fe  Fe35  1  0.079296  0.679061  0.298744  1
  Fe  Fe36  1  0.064635  0.043333  0.282050  1
  Fe  Fe37  1  0.297857  0.751387  0.358932  1
  Fe  Fe38  1  0.269928  0.472522  0.325033  1
  Fe  Fe39  1  0.448950  0.444648  0.341847  1
  Fe  Fe40  1  0.631190  0.418053  0.358932  1
  Fe  Fe41  1  0.282283  0.111315  0.341847  1
  Fe  Fe42  1  0.464524  0.084720  0.358932  1
  Fe  Fe43  1  0.436595  0.805856  0.325033  1
  Fe  Fe44  1  0.615617  0.777981  0.341847  1
  Fe  Fe45  1  0.797857  0.751387  0.358932  1
  Fe  Fe46  1  0.769928  0.472522  0.325033  1
  Fe  Fe47  1  0.948950  0.444648  0.341847  1
  Fe  Fe48  1  0.131190  0.418053  0.358932  1
  Fe  Fe49  1  0.603261  0.139189  0.325033  1
  Fe  Fe50  1  0.782283  0.111315  0.341847  1
  Fe  Fe51  1  0.964524  0.084720  0.358932  1
  Fe  Fe52  1  0.936595  0.805856  0.325033  1
  Fe  Fe53  1  0.115617  0.777981  0.341847  1
  Fe  Fe54  1  0.103261  0.139189  0.325033  1
  Fe  Fe55  1  0.262290  0.653109  0.317051  1
  Fe  Fe56  1  0.275980  0.291718  0.333209  1
  Fe  Fe57  1  0.457268  0.265491  0.350745  1
  Fe  Fe58  1  0.595623  0.319775  0.317051  1
  Fe  Fe59  1  0.290601  0.932157  0.350745  1
  Fe  Fe60  1  0.428957  0.986442  0.317051  1
  Fe  Fe61  1  0.442647  0.625052  0.333209  1
  Fe  Fe62  1  0.623934  0.598824  0.350745  1
  Fe  Fe63  1  0.762290  0.653109  0.317051  1
  Fe  Fe64  1  0.775980  0.291718  0.333209  1
  Fe  Fe65  1  0.957268  0.265491  0.350745  1
  Fe  Fe66  1  0.095623  0.319775  0.317051  1
  Fe  Fe67  1  0.609314  0.958385  0.333209  1
  Fe  Fe68  1  0.790601  0.932157  0.350745  1
  Fe  Fe69  1  0.928957  0.986442  0.317051  1
  Fe  Fe70  1  0.942647  0.625052  0.333209  1
  Fe  Fe71  1  0.123934  0.598824  0.350745  1
  Fe  Fe72  1  0.109314  0.958385  0.333209  1
  Fe  Fe73  1  0.340036  0.669474  0.409230  1
  Fe  Fe74  1  0.311506  0.390399  0.375535  1
  Fe  Fe75  1  0.492579  0.363565  0.392528  1
  Fe  Fe76  1  0.673369  0.336140  0.409230  1
  Fe  Fe77  1  0.325912  0.030232  0.392528  1
  Fe  Fe78  1  0.506703  0.002807  0.409230  1
  Fe  Fe79  1  0.478173  0.723732  0.375535  1
  Fe  Fe80  1  0.659245  0.696898  0.392528  1
  Fe  Fe81  1  0.840036  0.669474  0.409230  1
  Fe  Fe82  1  0.811506  0.390399  0.375535  1
  Fe  Fe83  1  0.992579  0.363565  0.392528  1
  Fe  Fe84  1  0.173369  0.336140  0.409230  1
  Fe  Fe85  1  0.644839  0.057066  0.375535  1
  Fe  Fe86  1  0.825912  0.030232  0.392528  1
  Fe  Fe87  1  1.006703  0.002807  0.409230  1
  Fe  Fe88  1  0.978173  0.723732  0.375535  1
  Fe  Fe89  1  0.159245  0.696898  0.392528  1
  Fe  Fe90  1  0.144839  0.057066  0.375535  1
  Fe  Fe91  1  0.304823  0.570888  0.367178  1
  Fe  Fe92  1  0.318553  0.210206  0.383982  1
  Fe  Fe93  1  0.499688  0.183184  0.400879  1
  Fe  Fe94  1  0.638156  0.237554  0.367178  1
  Fe  Fe95  1  0.333021  0.849850  0.400879  1
  Fe  Fe96  1  0.471489  0.904221  0.367178  1
  Fe  Fe97  1  0.485219  0.543540  0.383982  1
  Fe  Fe98  1  0.666354  0.516517  0.400879  1
  Fe  Fe99  1  0.804823  0.570888  0.367178  1
  Fe  Fe100  1  0.818553  0.210206  0.383982  1
  Fe  Fe101  1  0.999688  0.183184  0.400879  1
  Fe  Fe102  1  0.138156  0.237554  0.367178  1
  Fe  Fe103  1  0.651886  0.876873  0.383982  1
  Fe  Fe104  1  0.833021  0.849850  0.400879  1
  Fe  Fe105  1  0.971489  0.904221  0.367178  1
  Fe  Fe106  1  0.985219  0.543540  0.383982  1
  Fe  Fe107  1  0.166354  0.516517  0.400879  1
  Fe  Fe108  1  0.151886  0.876873  0.383982  1
  Fe  Fe109  1  0.382451  0.587774  0.459645  1
  Fe  Fe110  1  0.354094  0.308892  0.426033  1
  Fe  Fe111  1  0.535001  0.281720  0.442867  1
  Fe  Fe112  1  0.715785  0.254441  0.459645  1
  Fe  Fe113  1  0.368334  0.948387  0.442867  1
  Fe  Fe114  1  0.549118  0.921108  0.459645  1
  Fe  Fe115  1  0.520761  0.642225  0.426033  1
  Fe  Fe116  1  0.701667  0.615053  0.442867  1
  Fe  Fe117  1  0.882451  0.587774  0.459645  1
  Fe  Fe118  1  0.854094  0.308892  0.426033  1
  Fe  Fe119  1  0.035001  0.281720  0.442867  1
  Fe  Fe120  1  0.215785  0.254441  0.459645  1
  Fe  Fe121  1  0.687427  0.975559  0.426033  1
  Fe  Fe122  1  0.868334  0.948387  0.442867  1
  Fe  Fe123  1  0.049118  0.921108  0.459645  1
  Fe  Fe124  1  0.020761  0.642225  0.426033  1
  Fe  Fe125  1  0.201667  0.615053  0.442867  1
  Fe  Fe126  1  0.187427  0.975559  0.426033  1
  Fe  Fe127  1  0.347039  0.489147  0.417613  1
  Fe  Fe128  1  0.361245  0.128695  0.434476  1
  Fe  Fe129  1  0.542065  0.101405  0.451250  1
  Fe  Fe130  1  0.680372  0.155813  0.417613  1
  Fe  Fe131  1  0.375398  0.768071  0.451250  1
  Fe  Fe132  1  0.513706  0.822480  0.417613  1
  Fe  Fe133  1  0.527911  0.462029  0.434476  1
  Fe  Fe134  1  0.708732  0.434738  0.451250  1
  Fe  Fe135  1  0.847039  0.489147  0.417613  1
  Fe  Fe136  1  0.861245  0.128695  0.434476  1
  Fe  Fe137  1  0.042065  0.101405  0.451250  1
  Fe  Fe138  1  0.180372  0.155813  0.417613  1
  Fe  Fe139  1  0.694578  0.795362  0.434476  1
  Fe  Fe140  1  0.875398  0.768071  0.451250  1
  Fe  Fe141  1  1.013706  0.822480  0.417613  1
  Fe  Fe142  1  0.027911  0.462029  0.434476  1
  Fe  Fe143  1  0.208732  0.434738  0.451250  1
  Fe  Fe144  1  0.194578  0.795362  0.434476  1
  Fe  Fe145  1  0.424938  0.506109  0.510074  1
  Fe  Fe146  1  0.396622  0.227251  0.476472  1
  Fe  Fe147  1  0.577434  0.199990  0.493260  1
  Fe  Fe148  1  0.758272  0.172776  0.510074  1
  Fe  Fe149  1  0.410767  0.866657  0.493260  1
  Fe  Fe150  1  0.591605  0.839442  0.510074  1
  Fe  Fe151  1  0.563289  0.560585  0.476472  1
  Fe  Fe152  1  0.744100  0.533324  0.493260  1
  Fe  Fe153  1  0.924938  0.506109  0.510074  1
  Fe  Fe154  1  0.896622  0.227251  0.476472  1
  Fe  Fe155  1  0.077434  0.199990  0.493260  1
  Fe  Fe156  1  0.258272  0.172776  0.510074  1
  Fe  Fe157  1  0.729955  0.893918  0.476472  1
  Fe  Fe158  1  0.910767  0.866657  0.493260  1
  Fe  Fe159  1  0.091605  0.839442  0.510074  1
  Fe  Fe160  1  0.063289  0.560585  0.476472  1
  Fe  Fe161  1  0.244100  0.533324  0.493260  1
  Fe  Fe162  1  0.229955  0.893918  0.476472  1
  Fe  Fe163  1  0.389527  0.407507  0.468056  1
  Fe  Fe164  1  0.403698  0.046959  0.484870  1
  Fe  Fe165  1  0.584510  0.019699  0.501658  1
  Fe  Fe166  1  0.722860  0.074174  0.468056  1
  Fe  Fe167  1  0.417844  0.686365  0.501658  1
  Fe  Fe168  1  0.556194  0.740841  0.468056  1
  Fe  Fe169  1  0.570365  0.380293  0.484870  1
  Fe  Fe170  1  0.751177  0.353032  0.501658  1
  Fe  Fe171  1  0.889527  0.407507  0.468056  1
  Fe  Fe172  1  0.903698  0.046959  0.484870  1
  Fe  Fe173  1  0.084510  0.019699  0.501658  1
  Fe  Fe174  1  0.222860  0.074174  0.468056  1
  Fe  Fe175  1  0.737032  0.713626  0.484870  1
  Fe  Fe176  1  0.917844  0.686365  0.501658  1
  Fe  Fe177  1  0.056194  0.740841  0.468056  1
  Fe  Fe178  1  0.070365  0.380293  0.484870  1
  Fe  Fe179  1  0.251177  0.353032  0.501658  1
  Fe  Fe180  1  0.237032  0.713626  0.484870  1
  Fe  Fe181  1  0.467427  0.424470  0.560517  1
  Fe  Fe182  1  0.439067  0.145545  0.526880  1
  Fe  Fe183  1  0.619888  0.118254  0.543653  1
  Fe  Fe184  1  0.800760  0.091136  0.560517  1
  Fe  Fe185  1  0.453221  0.784921  0.543653  1
  Fe  Fe186  1  0.634093  0.757803  0.560517  1
  Fe  Fe187  1  0.605734  0.478879  0.526880  1
  Fe  Fe188  1  0.786554  0.451588  0.543653  1
  Fe  Fe189  1  0.967427  0.424470  0.560517  1
  Fe  Fe190  1  0.939067  0.145545  0.526880  1
  Fe  Fe191  1  0.119888  0.118254  0.543653  1
  Fe  Fe192  1  0.300760  0.091136  0.560517  1
  Fe  Fe193  1  0.772401  0.812212  0.526880  1
  Fe  Fe194  1  0.953221  0.784921  0.543653  1
  Fe  Fe195  1  0.134093  0.757803  0.560517  1
  Fe  Fe196  1  0.105734  0.478879  0.526880  1
  Fe  Fe197  1  0.286554  0.451588  0.543653  1
  Fe  Fe198  1  0.272401  0.812212  0.526880  1
  Fe  Fe199  1  0.432014  0.325842  0.518485  1
  Fe  Fe200  1  0.446131  0.965230  0.535263  1
  Fe  Fe201  1  0.627038  0.938058  0.552097  1
  Fe  Fe202  1  0.765348  0.992509  0.518485  1
  Fe  Fe203  1  0.460372  0.604724  0.552097  1
  Fe  Fe204  1  0.598681  0.659175  0.518485  1
  Fe  Fe205  1  0.612798  0.298563  0.535263  1
  Fe  Fe206  1  0.793705  0.271391  0.552097  1
  Fe  Fe207  1  0.932014  0.325842  0.518485  1
  Fe  Fe208  1  0.946131  0.965230  0.535263  1
  Fe  Fe209  1  0.127038  0.938058  0.552097  1
  Fe  Fe210  1  0.265348  0.992509  0.518485  1
  Fe  Fe211  1  0.779465  0.631897  0.535263  1
  Fe  Fe212  1  0.960372  0.604724  0.552097  1
  Fe  Fe213  1  0.098681  0.659175  0.518485  1
  Fe  Fe214  1  0.112798  0.298563  0.535263  1
  Fe  Fe215  1  0.293705  0.271391  0.552097  1
  Fe  Fe216  1  0.279465  0.631897  0.535263  1
  Fe  Fe217  1  0.509643  0.342729  0.610952  1
  Fe  Fe218  1  0.481444  0.063766  0.577250  1
  Fe  Fe219  1  0.662579  0.036743  0.594148  1
  Fe  Fe220  1  0.842976  0.009395  0.610952  1
  Fe  Fe221  1  0.495913  0.703410  0.594148  1
  Fe  Fe222  1  0.676310  0.676062  0.610952  1
  Fe  Fe223  1  0.648111  0.397099  0.577250  1
  Fe  Fe224  1  0.829246  0.370077  0.594148  1
  Fe  Fe225  1  1.009643  0.342729  0.610952  1
  Fe  Fe226  1  0.981444  0.063766  0.577250  1
  Fe  Fe227  1  0.162579  0.036743  0.594148  1
  Fe  Fe228  1  0.342976  0.009395  0.610952  1
  Fe  Fe229  1  0.814778  0.730433  0.577250  1
  Fe  Fe230  1  0.995913  0.703410  0.594148  1
  Fe  Fe231  1  0.176310  0.676062  0.610952  1
  Fe  Fe232  1  0.148111  0.397099  0.577250  1
  Fe  Fe233  1  0.329246  0.370077  0.594148  1
  Fe  Fe234  1  0.314778  0.730433  0.577250  1
  Fe  Fe235  1  0.474429  0.244143  0.568900  1
  Fe  Fe236  1  0.488554  0.883385  0.585602  1
  Fe  Fe237  1  0.669626  0.856551  0.602595  1
  Fe  Fe238  1  0.807763  0.910809  0.568900  1
  Fe  Fe239  1  0.502960  0.523217  0.602595  1
  Fe  Fe240  1  0.641096  0.577476  0.568900  1
  Fe  Fe241  1  0.655220  0.216718  0.585602  1
  Fe  Fe242  1  0.836293  0.189884  0.602595  1
  Fe  Fe243  1  0.974429  0.244143  0.568900  1
  Fe  Fe244  1  0.988554  0.883385  0.585602  1
  Fe  Fe245  1  0.169626  0.856551  0.602595  1
  Fe  Fe246  1  0.307763  0.910809  0.568900  1
  Fe  Fe247  1  0.821887  0.550051  0.585602  1
  Fe  Fe248  1  1.002960  0.523217  0.602595  1
  Fe  Fe249  1  0.141096  0.577476  0.568900  1
  Fe  Fe250  1  0.155220  0.216718  0.585602  1
  Fe  Fe251  1  0.336293  0.189884  0.602595  1
  Fe  Fe252  1  0.321887  0.550051  0.585602  1
  Fe  Fe253  1  0.552175  0.260508  0.661078  1
  Fe  Fe254  1  0.523865  0.981459  0.627385  1
  Fe  Fe255  1  0.705152  0.955231  0.644921  1
  Fe  Fe256  1  0.885509  0.927175  0.661078  1
  Fe  Fe257  1  0.538485  0.621898  0.644921  1
  Fe  Fe258  1  0.718842  0.593841  0.661078  1
  Fe  Fe259  1  0.690531  0.314792  0.627385  1
  Fe  Fe260  1  0.871819  0.288565  0.644921  1
  Fe  Fe261  1  0.052175  0.260508  0.661078  1
  Fe  Fe262  1  0.023865  0.981459  0.627385  1
  Fe  Fe263  1  0.205152  0.955231  0.644921  1
  Fe  Fe264  1  0.385509  0.927175  0.661078  1
  Fe  Fe265  1  0.857198  0.648126  0.627385  1
  Fe  Fe266  1  0.038485  0.621898  0.644921  1
  Fe  Fe267  1  0.218842  0.593841  0.661078  1
  Fe  Fe268  1  0.190531  0.314792  0.627385  1
  Fe  Fe269  1  0.371819  0.288565  0.644921  1
  Fe  Fe270  1  0.357198  0.648126  0.627385  1
  Fe  Fe271  1  0.516609  0.162230  0.619198  1
  Fe  Fe272  1  0.532182  0.802302  0.636283  1
  Fe  Fe273  1  0.711204  0.774427  0.653097  1
  Fe  Fe274  1  0.849942  0.828896  0.619198  1
  Fe  Fe275  1  0.544538  0.441094  0.653097  1
  Fe  Fe276  1  0.683275  0.495563  0.619198  1
  Fe  Fe277  1  0.698849  0.135635  0.636283  1
  Fe  Fe278  1  0.877871  0.107761  0.653097  1
  Fe  Fe279  1  1.016609  0.162230  0.619198  1
  Fe  Fe280  1  0.032182  0.802302  0.636283  1
  Fe  Fe281  1  0.211204  0.774427  0.653097  1
  Fe  Fe282  1  0.349942  0.828896  0.619198  1
  Fe  Fe283  1  0.865515  0.468968  0.636283  1
  Fe  Fe284  1  0.044538  0.441094  0.653097  1
  Fe  Fe285  1  0.183275  0.495563  0.619198  1
  Fe  Fe286  1  0.198849  0.135635  0.636283  1
  Fe  Fe287  1  0.377871  0.107761  0.653097  1
  Fe  Fe288  1  0.365515  0.468968  0.636283  1
  Fe  Fe289  1  0.595686  0.164559  0.711550  1
  Fe  Fe290  1  0.568503  0.901222  0.679386  1
  Fe  Fe291  1  0.749830  0.870283  0.696080  1
  Fe  Fe292  1  0.929019  0.831225  0.711550  1
  Fe  Fe293  1  0.583164  0.536950  0.696080  1
  Fe  Fe294  1  0.762352  0.497892  0.711550  1
  Fe  Fe295  1  0.735170  0.234555  0.679386  1
  Fe  Fe296  1  0.916497  0.203617  0.696080  1
  Fe  Fe297  1  0.095686  0.164559  0.711550  1
  Fe  Fe298  1  0.068503  0.901222  0.679386  1
  Fe  Fe299  1  0.249830  0.870283  0.696080  1
  Fe  Fe300  1  0.429019  0.831225  0.711550  1
  Fe  Fe301  1  0.901836  0.567888  0.679386  1
  Fe  Fe302  1  0.083164  0.536950  0.696080  1
  Fe  Fe303  1  0.262352  0.497892  0.711550  1
  Fe  Fe304  1  0.235170  0.234555  0.679386  1
  Fe  Fe305  1  0.416497  0.203617  0.696080  1
  Fe  Fe306  1  0.401836  0.567888  0.679386  1
  Fe  Fe307  1  0.558855  0.079762  0.668475  1
  Fe  Fe308  1  0.574494  0.719625  0.688255  1
  Fe  Fe309  1  0.759670  0.685766  0.704015  1
  Fe  Fe310  1  0.892188  0.746429  0.668475  1
  Fe  Fe311  1  0.593004  0.352433  0.704015  1
  Fe  Fe312  1  0.725521  0.413096  0.668475  1
  Fe  Fe313  1  0.741161  0.052958  0.688255  1
  Fe  Fe314  1  0.926337  0.019100  0.704015  1
  Fe  Fe315  1  0.058855  0.079762  0.668475  1
  Fe  Fe316  1  0.074494  0.719625  0.688255  1
  Fe  Fe317  1  0.259670  0.685766  0.704015  1
  Fe  Fe318  1  0.392188  0.746429  0.668475  1
  Fe  Fe319  1  0.907827  0.386291  0.688255  1
  Fe  Fe320  1  0.093004  0.352433  0.704015  1
  Fe  Fe321  1  0.225521  0.413096  0.668475  1
  Fe  Fe322  1  0.241161  0.052958  0.688255  1
  Fe  Fe323  1  0.426337  0.019100  0.704015  1
  Fe  Fe324  1  0.407827  0.386291  0.688255  1
