# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.14935554
_cell_length_b   13.51684132
_cell_length_c   47.13982682
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   71.82915097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6749.88505215
_cell_formula_units_Z   252
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  0.987235  0.512825  0.281301  1
  Fe  Fe2  1  0.320569  0.179491  0.281301  1
  Fe  Fe3  1  0.198206  0.495765  0.301175  1
  Fe  Fe4  1  0.518314  0.508308  0.284207  1
  Fe  Fe5  1  0.851647  0.174975  0.284207  1
  Fe  Fe6  1  0.184981  0.841642  0.284207  1
  Fe  Fe7  1  0.653902  0.846158  0.281301  1
  Fe  Fe8  1  0.531540  0.162432  0.301175  1
  Fe  Fe9  1  0.864873  0.829098  0.301175  1
  Fe  Fe10  1  0.054500  0.689195  0.281615  1
  Fe  Fe11  1  0.387833  0.355862  0.281615  1
  Fe  Fe12  1  0.280020  0.653766  0.299763  1
  Fe  Fe13  1  0.624160  0.667625  0.287484  1
  Fe  Fe14  1  0.957494  0.334292  0.287484  1
  Fe  Fe15  1  0.290827  0.000959  0.287484  1
  Fe  Fe16  1  0.721167  0.022528  0.281615  1
  Fe  Fe17  1  0.613354  0.320433  0.299763  1
  Fe  Fe18  1  0.946687  0.987100  0.299763  1
  Fe  Fe19  1  0.747250  0.484250  0.302451  1
  Fe  Fe20  1  0.080583  0.150917  0.302451  1
  Fe  Fe21  1  0.955125  0.462113  0.327594  1
  Fe  Fe22  1  0.403408  0.466382  0.323956  1
  Fe  Fe23  1  0.736741  0.133049  0.323956  1
  Fe  Fe24  1  0.070074  0.799716  0.323956  1
  Fe  Fe25  1  0.413916  0.817583  0.302451  1
  Fe  Fe26  1  0.288459  0.128780  0.327594  1
  Fe  Fe27  1  0.621792  0.795446  0.327594  1
  Fe  Fe28  1  0.834651  0.656653  0.307323  1
  Fe  Fe29  1  0.167984  0.323319  0.307323  1
  Fe  Fe30  1  0.047367  0.627324  0.329422  1
  Fe  Fe31  1  0.488833  0.632149  0.323668  1
  Fe  Fe32  1  0.822166  0.298816  0.323668  1
  Fe  Fe33  1  0.155500  0.965482  0.323668  1
  Fe  Fe34  1  0.501318  0.989986  0.307323  1
  Fe  Fe35  1  0.380700  0.293991  0.329422  1
  Fe  Fe36  1  0.714033  0.960657  0.329422  1
  Fe  Fe37  1  0.608408  0.447547  0.338713  1
  Fe  Fe38  1  0.941741  0.114213  0.338713  1
  Fe  Fe39  1  0.807152  0.427471  0.361037  1
  Fe  Fe40  1  0.168374  0.440493  0.349034  1
  Fe  Fe41  1  0.501707  0.107159  0.349034  1
  Fe  Fe42  1  0.835040  0.773826  0.349034  1
  Fe  Fe43  1  0.275074  0.780880  0.338713  1
  Fe  Fe44  1  0.140485  0.094138  0.361037  1
  Fe  Fe45  1  0.473819  0.760805  0.361037  1
  Fe  Fe46  1  0.703629  0.609826  0.344063  1
  Fe  Fe47  1  0.036962  0.276493  0.344063  1
  Fe  Fe48  1  0.915556  0.591323  0.365970  1
  Fe  Fe49  1  0.261887  0.608182  0.350294  1
  Fe  Fe50  1  0.595220  0.274848  0.350294  1
  Fe  Fe51  1  0.928553  0.941515  0.350294  1
  Fe  Fe52  1  0.370295  0.943159  0.344063  1
  Fe  Fe53  1  0.248889  0.257990  0.365970  1
  Fe  Fe54  1  0.582222  0.924656  0.365970  1
  Fe  Fe55  1  0.383544  0.417404  0.371199  1
  Fe  Fe56  1  0.716878  0.084071  0.371199  1
  Fe  Fe57  1  0.607522  0.396216  0.390603  1
  Fe  Fe58  1  1.010861  0.409498  0.382585  1
  Fe  Fe59  1  0.344194  0.076164  0.382585  1
  Fe  Fe60  1  0.677528  0.742831  0.382585  1
  Fe  Fe61  1  0.050211  0.750737  0.371199  1
  Fe  Fe62  1  0.940855  0.062882  0.390603  1
  Fe  Fe63  1  0.274189  0.729549  0.390603  1
  Fe  Fe64  1  0.498938  0.576218  0.373559  1
  Fe  Fe65  1  0.832272  0.242885  0.373559  1
  Fe  Fe66  1  0.744098  0.558292  0.397565  1
  Fe  Fe67  1  0.133174  0.568361  0.387358  1
  Fe  Fe68  1  0.466507  0.235027  0.387358  1
  Fe  Fe69  1  0.799841  0.901694  0.387358  1
  Fe  Fe70  1  0.165605  0.909551  0.373559  1
  Fe  Fe71  1  0.077432  0.224958  0.397565  1
  Fe  Fe72  1  0.410765  0.891625  0.397565  1
  Fe  Fe73  1  0.222293  0.385182  0.404214  1
  Fe  Fe74  1  0.555626  0.051849  0.404214  1
  Fe  Fe75  1  0.443340  0.364484  0.424893  1
  Fe  Fe76  1  0.832274  0.372685  0.412709  1
  Fe  Fe77  1  0.165607  0.039352  0.412709  1
  Fe  Fe78  1  0.498940  0.706019  0.412709  1
  Fe  Fe79  1  0.888960  0.718516  0.404214  1
  Fe  Fe80  1  0.776673  0.031150  0.424893  1
  Fe  Fe81  1  0.110006  0.697817  0.424893  1
  Fe  Fe82  1  0.351955  0.547632  0.408109  1
  Fe  Fe83  1  0.685289  0.214298  0.408109  1
  Fe  Fe84  1  0.580947  0.523987  0.429096  1
  Fe  Fe85  1  0.970972  0.535910  0.420307  1
  Fe  Fe86  1  0.304306  0.202577  0.420307  1
  Fe  Fe87  1  0.637639  0.869243  0.420307  1
  Fe  Fe88  1  0.018622  0.880965  0.408109  1
  Fe  Fe89  1  0.914281  0.190654  0.429096  1
  Fe  Fe90  1  0.247614  0.857321  0.429096  1
  Fe  Fe91  1  0.056336  0.352093  0.436051  1
  Fe  Fe92  1  0.389669  0.018760  0.436051  1
  Fe  Fe93  1  0.280910  0.330976  0.457914  1
  Fe  Fe94  1  0.667953  0.341740  0.445930  1
  Fe  Fe95  1  1.001286  0.008406  0.445930  1
  Fe  Fe96  1  0.334620  0.675073  0.445930  1
  Fe  Fe97  1  0.723002  0.685427  0.436051  1
  Fe  Fe98  1  0.614243  0.997643  0.457914  1
  Fe  Fe99  1  0.947577  0.664310  0.457914  1
  Fe  Fe100  1  0.194342  0.514324  0.441644  1
  Fe  Fe101  1  0.527675  0.180990  0.441644  1
  Fe  Fe102  1  0.419705  0.492067  0.462588  1
  Fe  Fe103  1  0.806664  0.501533  0.451585  1
  Fe  Fe104  1  0.139997  0.168200  0.451585  1
  Fe  Fe105  1  0.473331  0.834867  0.451585  1
  Fe  Fe106  1  0.861009  0.847657  0.441644  1
  Fe  Fe107  1  0.753039  0.158734  0.462588  1
  Fe  Fe108  1  0.086372  0.825401  0.462588  1
  Fe  Fe109  1  0.892106  0.318777  0.467803  1
  Fe  Fe110  1  0.225440  0.985444  0.467803  1
  Fe  Fe111  1  0.117743  0.297317  0.490072  1
  Fe  Fe112  1  0.505475  0.308838  0.479203  1
  Fe  Fe113  1  0.838808  0.975505  0.479203  1
  Fe  Fe114  1  0.172141  0.642172  0.479203  1
  Fe  Fe115  1  0.558773  0.652110  0.467803  1
  Fe  Fe116  1  0.451077  0.963984  0.490072  1
  Fe  Fe117  1  0.784410  0.630651  0.490072  1
  Fe  Fe118  1  0.032202  0.480717  0.474079  1
  Fe  Fe119  1  0.365536  0.147383  0.474079  1
  Fe  Fe120  1  0.257489  0.458845  0.495696  1
  Fe  Fe121  1  0.643953  0.469315  0.484119  1
  Fe  Fe122  1  0.977286  0.135981  0.484119  1
  Fe  Fe123  1  0.310620  0.802648  0.484119  1
  Fe  Fe124  1  0.698869  0.814050  0.474079  1
  Fe  Fe125  1  0.590823  0.125511  0.495696  1
  Fe  Fe126  1  0.924156  0.792178  0.495696  1
  Fe  Fe127  1  0.729453  0.286137  0.500551  1
  Fe  Fe128  1  0.062786  0.952803  0.500551  1
  Fe  Fe129  1  0.954740  0.264265  0.522168  1
  Fe  Fe130  1  0.342989  0.275667  0.512129  1
  Fe  Fe131  1  0.676323  0.942334  0.512129  1
  Fe  Fe132  1  1.009656  0.609000  0.512129  1
  Fe  Fe133  1  0.396120  0.619470  0.500551  1
  Fe  Fe134  1  0.288073  0.930931  0.522168  1
  Fe  Fe135  1  0.621407  0.597598  0.522168  1
  Fe  Fe136  1  0.869199  0.447664  0.506175  1
  Fe  Fe137  1  0.202532  0.114331  0.506175  1
  Fe  Fe138  1  0.094836  0.426205  0.528444  1
  Fe  Fe139  1  0.481468  0.436143  0.517044  1
  Fe  Fe140  1  0.814801  0.102810  0.517044  1
  Fe  Fe141  1  0.148134  0.769476  0.517044  1
  Fe  Fe142  1  0.535866  0.780998  0.506175  1
  Fe  Fe143  1  0.428169  0.092871  0.528444  1
  Fe  Fe144  1  0.761503  0.759538  0.528444  1
  Fe  Fe145  1  0.567237  0.252914  0.533660  1
  Fe  Fe146  1  0.900570  0.919581  0.533660  1
  Fe  Fe147  1  0.792600  0.230658  0.554604  1
  Fe  Fe148  1  0.180278  0.243448  0.544662  1
  Fe  Fe149  1  0.513612  0.910115  0.544662  1
  Fe  Fe150  1  0.846945  0.576782  0.544662  1
  Fe  Fe151  1  0.233904  0.586248  0.533660  1
  Fe  Fe152  1  0.125934  0.897324  0.554604  1
  Fe  Fe153  1  0.459267  0.563991  0.554604  1
  Fe  Fe154  1  0.706032  0.414005  0.538334  1
  Fe  Fe155  1  0.039366  0.080672  0.538334  1
  Fe  Fe156  1  0.930607  0.392888  0.560196  1
  Fe  Fe157  1  0.318989  0.403242  0.550317  1
  Fe  Fe158  1  0.652322  0.069909  0.550317  1
  Fe  Fe159  1  0.985656  0.736575  0.550317  1
  Fe  Fe160  1  0.372699  0.747338  0.538334  1
  Fe  Fe161  1  0.263940  0.059555  0.560196  1
  Fe  Fe162  1  0.597273  0.726221  0.560196  1
  Fe  Fe163  1  0.405995  0.220994  0.567151  1
  Fe  Fe164  1  0.739328  0.887661  0.567151  1
  Fe  Fe165  1  0.634987  0.197350  0.588139  1
  Fe  Fe166  1  0.015970  0.209072  0.575941  1
  Fe  Fe167  1  0.349303  0.875738  0.575941  1
  Fe  Fe168  1  0.682637  0.542405  0.575941  1
  Fe  Fe169  1  0.072662  0.554327  0.567151  1
  Fe  Fe170  1  0.968320  0.864016  0.588139  1
  Fe  Fe171  1  0.301653  0.530683  0.588139  1
  Fe  Fe172  1  0.543602  0.380498  0.571355  1
  Fe  Fe173  1  0.876936  0.047165  0.571355  1
  Fe  Fe174  1  0.764649  0.359799  0.592033  1
  Fe  Fe175  1  0.154669  0.372296  0.583538  1
  Fe  Fe176  1  0.488002  0.038963  0.583538  1
  Fe  Fe177  1  0.821335  0.705630  0.583538  1
  Fe  Fe178  1  0.210269  0.713831  0.571355  1
  Fe  Fe179  1  0.097983  0.026466  0.592033  1
  Fe  Fe180  1  0.431316  0.693132  0.592033  1
  Fe  Fe181  1  0.242844  0.186690  0.598682  1
  Fe  Fe182  1  0.576177  0.853357  0.598682  1
  Fe  Fe183  1  0.488004  0.168763  0.622689  1
  Fe  Fe184  1  0.853768  0.176621  0.608890  1
  Fe  Fe185  1  0.187102  0.843287  0.608890  1
  Fe  Fe186  1  0.520435  0.509954  0.608890  1
  Fe  Fe187  1  0.909511  0.520023  0.598682  1
  Fe  Fe188  1  0.821337  0.835430  0.622689  1
  Fe  Fe189  1  0.154671  0.502097  0.622689  1
  Fe  Fe190  1  0.379420  0.348766  0.605644  1
  Fe  Fe191  1  0.712753  0.015433  0.605644  1
  Fe  Fe192  1  0.603398  0.327577  0.625049  1
  Fe  Fe193  1  0.976081  0.335484  0.613663  1
  Fe  Fe194  1  0.309415  0.002151  0.613663  1
  Fe  Fe195  1  0.642748  0.668817  0.613663  1
  Fe  Fe196  1  0.046087  0.682099  0.605644  1
  Fe  Fe197  1  0.936731  0.994244  0.625049  1
  Fe  Fe198  1  0.270064  0.660911  0.625049  1
  Fe  Fe199  1  0.071387  0.153659  0.630277  1
  Fe  Fe200  1  0.404720  0.820325  0.630277  1
  Fe  Fe201  1  0.283314  0.135155  0.652185  1
  Fe  Fe202  1  0.725055  0.136800  0.645954  1
  Fe  Fe203  1  0.058389  0.803467  0.645954  1
  Fe  Fe204  1  0.391722  0.470133  0.645954  1
  Fe  Fe205  1  0.738053  0.486992  0.630277  1
  Fe  Fe206  1  0.616647  0.801822  0.652185  1
  Fe  Fe207  1  0.949980  0.468489  0.652185  1
  Fe  Fe208  1  0.179790  0.317510  0.635210  1
  Fe  Fe209  1  0.513124  0.984177  0.635210  1
  Fe  Fe210  1  0.378535  0.297435  0.657534  1
  Fe  Fe211  1  0.818569  0.304489  0.647214  1
  Fe  Fe212  1  0.151902  0.971156  0.647214  1
  Fe  Fe213  1  0.485235  0.637822  0.647214  1
  Fe  Fe214  1  0.846457  0.650844  0.635210  1
  Fe  Fe215  1  0.711868  0.964102  0.657534  1
  Fe  Fe216  1  0.045201  0.630768  0.657534  1
  Fe  Fe217  1  0.939576  0.117658  0.666825  1
  Fe  Fe218  1  0.272909  0.784324  0.666825  1
  Fe  Fe219  1  0.152291  0.088329  0.688924  1
  Fe  Fe220  1  0.498109  0.112833  0.672580  1
  Fe  Fe221  1  0.831442  0.779499  0.672580  1
  Fe  Fe222  1  0.164776  0.446166  0.672580  1
  Fe  Fe223  1  0.606242  0.450991  0.666825  1
  Fe  Fe224  1  0.485625  0.754995  0.688924  1
  Fe  Fe225  1  0.818958  0.421662  0.688924  1
  Fe  Fe226  1  0.031817  0.282869  0.668653  1
  Fe  Fe227  1  0.365150  0.949535  0.668653  1
  Fe  Fe228  1  0.239693  0.260731  0.693797  1
  Fe  Fe229  1  0.583534  0.278599  0.672291  1
  Fe  Fe230  1  0.916868  0.945266  0.672291  1
  Fe  Fe231  1  0.250201  0.611933  0.672291  1
  Fe  Fe232  1  0.698484  0.616202  0.668653  1
  Fe  Fe233  1  0.573026  0.927398  0.693797  1
  Fe  Fe234  1  0.906359  0.594065  0.693797  1
  Fe  Fe235  1  0.706922  0.091215  0.696484  1
  Fe  Fe236  1  0.040255  0.757882  0.696484  1
  Fe  Fe237  1  0.932442  0.055786  0.714632  1
  Fe  Fe238  1  0.362782  0.077356  0.708763  1
  Fe  Fe239  1  0.696115  0.744023  0.708763  1
  Fe  Fe240  1  0.029448  0.410690  0.708763  1
  Fe  Fe241  1  0.373589  0.424549  0.696484  1
  Fe  Fe242  1  0.265776  0.722453  0.714632  1
  Fe  Fe243  1  0.599109  0.389120  0.714632  1
  Fe  Fe244  1  0.788736  0.249216  0.695073  1
  Fe  Fe245  1  0.122069  0.915883  0.695073  1
  Fe  Fe246  1  0.999707  0.232157  0.714946  1
  Fe  Fe247  1  0.468628  0.236673  0.712040  1
  Fe  Fe248  1  0.801962  0.903340  0.712040  1
  Fe  Fe249  1  0.135295  0.570007  0.712040  1
  Fe  Fe250  1  0.455403  0.582550  0.695073  1
  Fe  Fe251  1  0.333040  0.898824  0.714946  1
  Fe  Fe252  1  0.666374  0.565490  0.714946  1
