# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.26334327
_cell_length_b   11.31466443
_cell_length_c   46.72760142
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.86499337
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5682.86679269
_cell_formula_units_Z   216
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  0.023018  0.933526  0.297612  1
  Fe  Fe2  1  0.689684  0.933526  0.297612  1
  Fe  Fe3  1  0.612968  0.454284  0.287345  1
  Fe  Fe4  1  0.356351  0.933526  0.297612  1
  Fe  Fe5  1  0.279635  0.454284  0.287345  1
  Fe  Fe6  1  0.946301  0.454284  0.287345  1
  Fe  Fe7  1  0.402071  0.178919  0.303066  1
  Fe  Fe8  1  0.068737  0.178919  0.303066  1
  Fe  Fe9  1  0.983819  0.693036  0.291678  1
  Fe  Fe10  1  0.735404  0.178919  0.303066  1
  Fe  Fe11  1  0.650485  0.693036  0.291678  1
  Fe  Fe12  1  0.317152  0.693036  0.291678  1
  Fe  Fe13  1  0.839001  0.889309  0.320210  1
  Fe  Fe14  1  0.505668  0.889309  0.320210  1
  Fe  Fe15  1  0.429336  0.412704  0.308984  1
  Fe  Fe16  1  0.172335  0.889309  0.320210  1
  Fe  Fe17  1  0.096002  0.412704  0.308984  1
  Fe  Fe18  1  0.762669  0.412704  0.308984  1
  Fe  Fe19  1  0.211685  0.126030  0.326051  1
  Fe  Fe20  1  0.878351  0.126030  0.326051  1
  Fe  Fe21  1  0.800750  0.651429  0.314616  1
  Fe  Fe22  1  0.545018  0.126030  0.326051  1
  Fe  Fe23  1  0.467417  0.651429  0.314616  1
  Fe  Fe24  1  0.134083  0.651429  0.314616  1
  Fe  Fe25  1  0.652119  0.827601  0.344901  1
  Fe  Fe26  1  0.318785  0.827601  0.344901  1
  Fe  Fe27  1  0.244918  0.357807  0.334788  1
  Fe  Fe28  1  0.985452  0.827601  0.344901  1
  Fe  Fe29  1  0.911585  0.357807  0.334788  1
  Fe  Fe30  1  0.578252  0.357807  0.334788  1
  Fe  Fe31  1  0.023520  0.064522  0.350577  1
  Fe  Fe32  1  0.690187  0.064522  0.350577  1
  Fe  Fe33  1  0.614456  0.591696  0.339217  1
  Fe  Fe34  1  0.356854  0.064522  0.350577  1
  Fe  Fe35  1  0.281122  0.591696  0.339217  1
  Fe  Fe36  1  0.947789  0.591696  0.339217  1
  Fe  Fe37  1  0.466429  0.772884  0.368789  1
  Fe  Fe38  1  0.133095  0.772884  0.368789  1
  Fe  Fe39  1  0.057639  0.299382  0.357365  1
  Fe  Fe40  1  0.799762  0.772884  0.368789  1
  Fe  Fe41  1  0.724306  0.299382  0.357365  1
  Fe  Fe42  1  0.390973  0.299382  0.357365  1
  Fe  Fe43  1  0.836941  0.008578  0.374656  1
  Fe  Fe44  1  0.503608  0.008578  0.374656  1
  Fe  Fe45  1  0.429865  0.537141  0.363321  1
  Fe  Fe46  1  0.170275  0.008578  0.374656  1
  Fe  Fe47  1  0.096532  0.537141  0.363321  1
  Fe  Fe48  1  0.763199  0.537141  0.363321  1
  Fe  Fe49  1  0.280430  0.715493  0.393278  1
  Fe  Fe50  1  0.947097  0.715493  0.393278  1
  Fe  Fe51  1  0.871849  0.242178  0.381801  1
  Fe  Fe52  1  0.613764  0.715493  0.393278  1
  Fe  Fe53  1  0.538516  0.242178  0.381801  1
  Fe  Fe54  1  0.205182  0.242178  0.381801  1
  Fe  Fe55  1  0.650461  0.951202  0.399093  1
  Fe  Fe56  1  0.317128  0.951202  0.399093  1
  Fe  Fe57  1  0.242784  0.479015  0.387538  1
  Fe  Fe58  1  0.983795  0.951202  0.399093  1
  Fe  Fe59  1  0.909451  0.479015  0.387538  1
  Fe  Fe60  1  0.576117  0.479015  0.387538  1
  Fe  Fe61  1  0.094049  0.658820  0.417325  1
  Fe  Fe62  1  0.760716  0.658820  0.417325  1
  Fe  Fe63  1  0.685764  0.185982  0.405547  1
  Fe  Fe64  1  0.427383  0.658820  0.417325  1
  Fe  Fe65  1  0.352430  0.185982  0.405547  1
  Fe  Fe66  1  0.019097  0.185982  0.405547  1
  Fe  Fe67  1  0.464219  0.894581  0.423259  1
  Fe  Fe68  1  0.130886  0.894581  0.423259  1
  Fe  Fe69  1  0.056530  0.422367  0.411557  1
  Fe  Fe70  1  0.797552  0.894581  0.423259  1
  Fe  Fe71  1  0.723197  0.422367  0.411557  1
  Fe  Fe72  1  0.389864  0.422367  0.411557  1
  Fe  Fe73  1  0.907626  0.601582  0.441554  1
  Fe  Fe74  1  0.574293  0.601582  0.441554  1
  Fe  Fe75  1  0.499815  0.129183  0.429759  1
  Fe  Fe76  1  0.240960  0.601582  0.441554  1
  Fe  Fe77  1  0.166481  0.129183  0.429759  1
  Fe  Fe78  1  0.833148  0.129183  0.429759  1
  Fe  Fe79  1  0.277838  0.837487  0.447514  1
  Fe  Fe80  1  0.944505  0.837487  0.447514  1
  Fe  Fe81  1  0.870149  0.365225  0.435715  1
  Fe  Fe82  1  0.611172  0.837487  0.447514  1
  Fe  Fe83  1  0.536816  0.365225  0.435715  1
  Fe  Fe84  1  0.203482  0.365225  0.435715  1
  Fe  Fe85  1  0.721299  0.544784  0.465666  1
  Fe  Fe86  1  0.387965  0.544784  0.465666  1
  Fe  Fe87  1  0.313716  0.072619  0.453798  1
  Fe  Fe88  1  0.054632  0.544784  0.465666  1
  Fe  Fe89  1  0.980383  0.072619  0.453798  1
  Fe  Fe90  1  0.647049  0.072619  0.453798  1
  Fe  Fe91  1  0.091501  0.780633  0.471659  1
  Fe  Fe92  1  0.758167  0.780633  0.471659  1
  Fe  Fe93  1  0.683977  0.308555  0.459814  1
  Fe  Fe94  1  0.424834  0.780633  0.471659  1
  Fe  Fe95  1  0.350644  0.308555  0.459814  1
  Fe  Fe96  1  0.017311  0.308555  0.459814  1
  Fe  Fe97  1  0.535002  0.487812  0.489838  1
  Fe  Fe98  1  0.201669  0.487812  0.489838  1
  Fe  Fe99  1  0.127555  0.015770  0.477967  1
  Fe  Fe100  1  0.868336  0.487812  0.489838  1
  Fe  Fe101  1  0.794222  0.015770  0.477967  1
  Fe  Fe102  1  0.460889  0.015770  0.477967  1
  Fe  Fe103  1  0.905196  0.723686  0.495843  1
  Fe  Fe104  1  0.571863  0.723686  0.495843  1
  Fe  Fe105  1  0.497727  0.251625  0.483968  1
  Fe  Fe106  1  0.238530  0.723686  0.495843  1
  Fe  Fe107  1  0.164393  0.251625  0.483968  1
  Fe  Fe108  1  0.831060  0.251625  0.483968  1
  Fe  Fe109  1  0.348773  0.431039  0.513960  1
  Fe  Fe110  1  0.015440  0.431039  0.513960  1
  Fe  Fe111  1  0.941304  0.958978  0.502085  1
  Fe  Fe112  1  0.682107  0.431039  0.513960  1
  Fe  Fe113  1  0.607970  0.958978  0.502085  1
  Fe  Fe114  1  0.274637  0.958978  0.502085  1
  Fe  Fe115  1  0.718945  0.666894  0.519962  1
  Fe  Fe116  1  0.385611  0.666894  0.519962  1
  Fe  Fe117  1  0.311498  0.194852  0.508091  1
  Fe  Fe118  1  0.052278  0.666894  0.519962  1
  Fe  Fe119  1  0.978164  0.194852  0.508091  1
  Fe  Fe120  1  0.644831  0.194852  0.508091  1
  Fe  Fe121  1  0.162523  0.374110  0.538114  1
  Fe  Fe122  1  0.829189  0.374110  0.538114  1
  Fe  Fe123  1  0.754999  0.902031  0.526269  1
  Fe  Fe124  1  0.495856  0.374110  0.538114  1
  Fe  Fe125  1  0.421666  0.902031  0.526269  1
  Fe  Fe126  1  0.088333  0.902031  0.526269  1
  Fe  Fe127  1  0.532784  0.610045  0.544130  1
  Fe  Fe128  1  0.199451  0.610045  0.544130  1
  Fe  Fe129  1  0.125201  0.137880  0.532262  1
  Fe  Fe130  1  0.866117  0.610045  0.544130  1
  Fe  Fe131  1  0.791868  0.137880  0.532262  1
  Fe  Fe132  1  0.458535  0.137880  0.532262  1
  Fe  Fe133  1  0.976351  0.317439  0.562214  1
  Fe  Fe134  1  0.643018  0.317439  0.562214  1
  Fe  Fe135  1  0.568662  0.845177  0.550415  1
  Fe  Fe136  1  0.309684  0.317439  0.562214  1
  Fe  Fe137  1  0.235328  0.845177  0.550415  1
  Fe  Fe138  1  0.901995  0.845177  0.550415  1
  Fe  Fe139  1  0.346685  0.553481  0.568170  1
  Fe  Fe140  1  0.013352  0.553481  0.568170  1
  Fe  Fe141  1  0.938874  0.081082  0.556375  1
  Fe  Fe142  1  0.680019  0.553481  0.568170  1
  Fe  Fe143  1  0.605540  0.081082  0.556375  1
  Fe  Fe144  1  0.272207  0.081082  0.556375  1
  Fe  Fe145  1  0.789970  0.260298  0.586372  1
  Fe  Fe146  1  0.456636  0.260298  0.586372  1
  Fe  Fe147  1  0.382281  0.788083  0.574669  1
  Fe  Fe148  1  0.123303  0.260298  0.586372  1
  Fe  Fe149  1  0.048948  0.788083  0.574669  1
  Fe  Fe150  1  0.715614  0.788083  0.574669  1
  Fe  Fe151  1  0.160736  0.496682  0.592382  1
  Fe  Fe152  1  0.827403  0.496682  0.592382  1
  Fe  Fe153  1  0.752451  0.023844  0.580604  1
  Fe  Fe154  1  0.494070  0.496682  0.592382  1
  Fe  Fe155  1  0.419117  0.023844  0.580604  1
  Fe  Fe156  1  0.085784  0.023844  0.580604  1
  Fe  Fe157  1  0.603716  0.203649  0.610391  1
  Fe  Fe158  1  0.270383  0.203649  0.610391  1
  Fe  Fe159  1  0.196039  0.731462  0.598836  1
  Fe  Fe160  1  0.937050  0.203649  0.610391  1
  Fe  Fe161  1  0.862705  0.731462  0.598836  1
  Fe  Fe162  1  0.529372  0.731462  0.598836  1
  Fe  Fe163  1  0.974651  0.440486  0.616127  1
  Fe  Fe164  1  0.641318  0.440486  0.616127  1
  Fe  Fe165  1  0.566070  0.967171  0.604651  1
  Fe  Fe166  1  0.307984  0.440486  0.616127  1
  Fe  Fe167  1  0.232736  0.967171  0.604651  1
  Fe  Fe168  1  0.899403  0.967171  0.604651  1
  Fe  Fe169  1  0.416635  0.145523  0.634607  1
  Fe  Fe170  1  0.083301  0.145523  0.634607  1
  Fe  Fe171  1  0.009559  0.674086  0.623273  1
  Fe  Fe172  1  0.749968  0.145523  0.634607  1
  Fe  Fe173  1  0.676225  0.674086  0.623273  1
  Fe  Fe174  1  0.342892  0.674086  0.623273  1
  Fe  Fe175  1  0.788861  0.383282  0.640563  1
  Fe  Fe176  1  0.455527  0.383282  0.640563  1
  Fe  Fe177  1  0.380071  0.909780  0.629140  1
  Fe  Fe178  1  0.122194  0.383282  0.640563  1
  Fe  Fe179  1  0.046738  0.909780  0.629140  1
  Fe  Fe180  1  0.713405  0.909780  0.629140  1
  Fe  Fe181  1  0.232044  0.090968  0.658712  1
  Fe  Fe182  1  0.898711  0.090968  0.658712  1
  Fe  Fe183  1  0.822980  0.618142  0.647352  1
  Fe  Fe184  1  0.565378  0.090968  0.658712  1
  Fe  Fe185  1  0.489646  0.618142  0.647352  1
  Fe  Fe186  1  0.156313  0.618142  0.647352  1
  Fe  Fe187  1  0.601582  0.324857  0.663140  1
  Fe  Fe188  1  0.268248  0.324857  0.663140  1
  Fe  Fe189  1  0.194381  0.855063  0.653027  1
  Fe  Fe190  1  0.934915  0.324857  0.663140  1
  Fe  Fe191  1  0.861048  0.855063  0.653027  1
  Fe  Fe192  1  0.527715  0.855063  0.653027  1
  Fe  Fe193  1  0.045750  0.031236  0.683312  1
  Fe  Fe194  1  0.712417  0.031236  0.683312  1
  Fe  Fe195  1  0.634815  0.556634  0.671878  1
  Fe  Fe196  1  0.379083  0.031236  0.683312  1
  Fe  Fe197  1  0.301482  0.556634  0.671878  1
  Fe  Fe198  1  0.968149  0.556634  0.671878  1
  Fe  Fe199  1  0.417165  0.269960  0.688944  1
  Fe  Fe200  1  0.083831  0.269960  0.688944  1
  Fe  Fe201  1  0.007499  0.793355  0.677719  1
  Fe  Fe202  1  0.750498  0.269960  0.688944  1
  Fe  Fe203  1  0.674166  0.793355  0.677719  1
  Fe  Fe204  1  0.340832  0.793355  0.677719  1
  Fe  Fe205  1  0.862681  0.989628  0.706251  1
  Fe  Fe206  1  0.529348  0.989628  0.706251  1
  Fe  Fe207  1  0.444429  0.503745  0.694863  1
  Fe  Fe208  1  0.196015  0.989628  0.706251  1
  Fe  Fe209  1  0.111096  0.503745  0.694863  1
  Fe  Fe210  1  0.777763  0.503745  0.694863  1
  Fe  Fe211  1  0.233532  0.228380  0.710583  1
  Fe  Fe212  1  0.900199  0.228380  0.710583  1
  Fe  Fe213  1  0.823482  0.749138  0.700317  1
  Fe  Fe214  1  0.566866  0.228380  0.710583  1
  Fe  Fe215  1  0.490149  0.749138  0.700317  1
  Fe  Fe216  1  0.156816  0.749138  0.700317  1
