# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36512212
_cell_length_b   12.98014823
_cell_length_c   46.34786871
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.02881570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe198
_cell_volume   5579.64131091
_cell_formula_units_Z   198
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  0.966149  0.584463  0.314491  1
  Fe  Fe2  1  0.299482  0.251130  0.314491  1
  Fe  Fe3  1  0.431275  0.598442  0.289548  1
  Fe  Fe4  1  0.632815  0.917797  0.314491  1
  Fe  Fe5  1  0.764608  0.265108  0.289548  1
  Fe  Fe6  1  0.697530  0.591409  0.301517  1
  Fe  Fe7  1  0.097942  0.931775  0.289548  1
  Fe  Fe8  1  0.030863  0.258075  0.301517  1
  Fe  Fe9  1  0.364197  0.924742  0.301517  1
  Fe  Fe10  1  0.085392  0.753069  0.312517  1
  Fe  Fe11  1  0.418726  0.419735  0.312517  1
  Fe  Fe12  1  0.546982  0.765096  0.287092  1
  Fe  Fe13  1  0.752059  0.086402  0.312517  1
  Fe  Fe14  1  0.880316  0.431763  0.287092  1
  Fe  Fe15  1  0.815344  0.758723  0.299827  1
  Fe  Fe16  1  0.213649  0.098430  0.287092  1
  Fe  Fe17  1  0.148677  0.425390  0.299827  1
  Fe  Fe18  1  0.482011  0.092056  0.299827  1
  Fe  Fe19  1  0.777625  0.563185  0.354429  1
  Fe  Fe20  1  0.110959  0.229851  0.354429  1
  Fe  Fe21  1  0.236097  0.577841  0.327504  1
  Fe  Fe22  1  0.444292  0.896518  0.354429  1
  Fe  Fe23  1  0.569431  0.244507  0.327504  1
  Fe  Fe24  1  0.506803  0.570539  0.341339  1
  Fe  Fe25  1  0.902764  0.911174  0.327504  1
  Fe  Fe26  1  0.840137  0.237205  0.341339  1
  Fe  Fe27  1  0.173470  0.903872  0.341339  1
  Fe  Fe28  1  0.898871  0.731145  0.352223  1
  Fe  Fe29  1  0.232204  0.397812  0.352223  1
  Fe  Fe30  1  0.356077  0.745788  0.325450  1
  Fe  Fe31  1  0.565537  0.064479  0.352223  1
  Fe  Fe32  1  0.689410  0.412454  0.325450  1
  Fe  Fe33  1  0.627608  0.737888  0.339047  1
  Fe  Fe34  1  0.022744  0.079121  0.325450  1
  Fe  Fe35  1  0.960942  0.404555  0.339047  1
  Fe  Fe36  1  0.294275  0.071221  0.339047  1
  Fe  Fe37  1  0.588780  0.542238  0.394596  1
  Fe  Fe38  1  0.922113  0.208905  0.394596  1
  Fe  Fe39  1  0.048033  0.556187  0.367709  1
  Fe  Fe40  1  0.255446  0.875571  0.394596  1
  Fe  Fe41  1  0.381366  0.222854  0.367709  1
  Fe  Fe42  1  0.318099  0.549193  0.381121  1
  Fe  Fe43  1  0.714699  0.889521  0.367709  1
  Fe  Fe44  1  0.651433  0.215860  0.381121  1
  Fe  Fe45  1  0.984766  0.882526  0.381121  1
  Fe  Fe46  1  0.710571  0.709992  0.392305  1
  Fe  Fe47  1  0.043905  0.376659  0.392305  1
  Fe  Fe48  1  0.169342  0.723997  0.365499  1
  Fe  Fe49  1  0.377238  0.043326  0.392305  1
  Fe  Fe50  1  0.502676  0.390664  0.365499  1
  Fe  Fe51  1  0.439526  0.717247  0.378951  1
  Fe  Fe52  1  0.836009  0.057330  0.365499  1
  Fe  Fe53  1  0.772859  0.383913  0.378951  1
  Fe  Fe54  1  0.106192  0.050580  0.378951  1
  Fe  Fe55  1  0.400477  0.521060  0.434632  1
  Fe  Fe56  1  0.733811  0.187727  0.434632  1
  Fe  Fe57  1  0.859521  0.535138  0.407895  1
  Fe  Fe58  1  0.067144  0.854394  0.434632  1
  Fe  Fe59  1  0.192854  0.201804  0.407895  1
  Fe  Fe60  1  0.129989  0.528065  0.421252  1
  Fe  Fe61  1  0.526188  0.868471  0.407895  1
  Fe  Fe62  1  0.463323  0.194732  0.421252  1
  Fe  Fe63  1  0.796656  0.861398  0.421252  1
  Fe  Fe64  1  0.522327  0.688968  0.432376  1
  Fe  Fe65  1  0.855660  0.355635  0.432376  1
  Fe  Fe66  1  0.981267  0.702942  0.405618  1
  Fe  Fe67  1  0.188994  0.022302  0.432376  1
  Fe  Fe68  1  0.314601  0.369609  0.405618  1
  Fe  Fe69  1  0.251716  0.695936  0.418997  1
  Fe  Fe70  1  0.647934  0.036275  0.405618  1
  Fe  Fe71  1  0.585049  0.362603  0.418997  1
  Fe  Fe72  1  0.918383  0.029269  0.418997  1
  Fe  Fe73  1  0.212297  0.499948  0.474731  1
  Fe  Fe74  1  0.545630  0.166615  0.474731  1
  Fe  Fe75  1  0.671130  0.514032  0.448010  1
  Fe  Fe76  1  0.878964  0.833281  0.474731  1
  Fe  Fe77  1  0.004463  0.180699  0.448010  1
  Fe  Fe78  1  0.941738  0.506987  0.461367  1
  Fe  Fe79  1  0.337797  0.847366  0.448010  1
  Fe  Fe80  1  0.275071  0.173654  0.461367  1
  Fe  Fe81  1  0.608404  0.840320  0.461367  1
  Fe  Fe82  1  0.334151  0.667816  0.472455  1
  Fe  Fe83  1  0.667485  0.334483  0.472455  1
  Fe  Fe84  1  0.793003  0.681881  0.445723  1
  Fe  Fe85  1  0.000818  1.001150  0.472455  1
  Fe  Fe86  1  0.126336  0.348547  0.445723  1
  Fe  Fe87  1  0.063573  0.674843  0.459083  1
  Fe  Fe88  1  0.459670  0.015214  0.445723  1
  Fe  Fe89  1  0.396906  0.341510  0.459083  1
  Fe  Fe90  1  0.730239  0.008177  0.459083  1
  Fe  Fe91  1  0.024073  0.478839  0.514827  1
  Fe  Fe92  1  0.357406  0.145506  0.514827  1
  Fe  Fe93  1  0.482883  0.492915  0.488099  1
  Fe  Fe94  1  0.690739  0.812172  0.514827  1
  Fe  Fe95  1  0.816217  0.159581  0.488099  1
  Fe  Fe96  1  0.753480  0.485878  0.501466  1
  Fe  Fe97  1  0.149550  0.826248  0.488099  1
  Fe  Fe98  1  0.086814  0.152545  0.501466  1
  Fe  Fe99  1  0.420147  0.819212  0.501466  1
  Fe  Fe100  1  0.145947  0.646711  0.512548  1
  Fe  Fe101  1  0.479281  0.313378  0.512548  1
  Fe  Fe102  1  0.604758  0.660787  0.485819  1
  Fe  Fe103  1  0.812614  0.980045  0.512548  1
  Fe  Fe104  1  0.938091  0.327454  0.485819  1
  Fe  Fe105  1  0.875350  0.653747  0.499180  1
  Fe  Fe106  1  0.271425  0.994120  0.485819  1
  Fe  Fe107  1  0.208684  0.320414  0.499180  1
  Fe  Fe108  1  0.542017  0.987081  0.499180  1
  Fe  Fe109  1  0.835828  0.457745  0.554923  1
  Fe  Fe110  1  0.169161  0.124412  0.554923  1
  Fe  Fe111  1  0.294679  0.471809  0.528192  1
  Fe  Fe112  1  0.502494  0.791078  0.554923  1
  Fe  Fe113  1  0.628013  0.138476  0.528192  1
  Fe  Fe114  1  0.565258  0.464783  0.541564  1
  Fe  Fe115  1  0.961346  0.805143  0.528192  1
  Fe  Fe116  1  0.898591  0.131449  0.541564  1
  Fe  Fe117  1  0.231924  0.798116  0.541564  1
  Fe  Fe118  1  0.957700  0.625594  0.552637  1
  Fe  Fe119  1  0.291034  0.292260  0.552637  1
  Fe  Fe120  1  0.416534  0.639678  0.525915  1
  Fe  Fe121  1  0.624367  0.958927  0.552637  1
  Fe  Fe122  1  0.749867  0.306344  0.525915  1
  Fe  Fe123  1  0.687093  0.632639  0.539280  1
  Fe  Fe124  1  0.083200  0.973011  0.525915  1
  Fe  Fe125  1  0.020426  0.299305  0.539280  1
  Fe  Fe126  1  0.353760  0.965972  0.539280  1
  Fe  Fe127  1  0.647563  0.436684  0.595029  1
  Fe  Fe128  1  0.980896  0.103351  0.595029  1
  Fe  Fe129  1  0.106504  0.450658  0.568270  1
  Fe  Fe130  1  0.314230  0.770017  0.595029  1
  Fe  Fe131  1  0.439837  0.117324  0.568270  1
  Fe  Fe132  1  0.377115  0.443690  0.581650  1
  Fe  Fe133  1  0.773170  0.783991  0.568270  1
  Fe  Fe134  1  0.710448  0.110357  0.581650  1
  Fe  Fe135  1  0.043781  0.777023  0.581650  1
  Fe  Fe136  1  0.769309  0.604488  0.592752  1
  Fe  Fe137  1  0.102643  0.271155  0.592752  1
  Fe  Fe138  1  0.228353  0.618566  0.566015  1
  Fe  Fe139  1  0.435976  0.937821  0.592752  1
  Fe  Fe140  1  0.561687  0.285232  0.566015  1
  Fe  Fe141  1  0.498841  0.611561  0.579395  1
  Fe  Fe142  1  0.895020  0.951899  0.566015  1
  Fe  Fe143  1  0.832174  0.278227  0.579395  1
  Fe  Fe144  1  0.165508  0.944894  0.579395  1
  Fe  Fe145  1  0.459488  0.415629  0.635147  1
  Fe  Fe146  1  0.792821  0.082296  0.635147  1
  Fe  Fe147  1  0.918259  0.429633  0.608341  1
  Fe  Fe148  1  0.126155  0.748962  0.635147  1
  Fe  Fe149  1  0.251592  0.096300  0.608341  1
  Fe  Fe150  1  0.189305  0.422379  0.621696  1
  Fe  Fe151  1  0.584926  0.762967  0.608341  1
  Fe  Fe152  1  0.522638  0.089046  0.621696  1
  Fe  Fe153  1  0.855972  0.755712  0.621696  1
  Fe  Fe154  1  0.580798  0.583438  0.632938  1
  Fe  Fe155  1  0.914131  0.250105  0.632938  1
  Fe  Fe156  1  0.040051  0.597388  0.606051  1
  Fe  Fe157  1  0.247465  0.916772  0.632938  1
  Fe  Fe158  1  0.373384  0.264055  0.606051  1
  Fe  Fe159  1  0.310731  0.590433  0.619526  1
  Fe  Fe160  1  0.706718  0.930721  0.606051  1
  Fe  Fe161  1  0.644065  0.257099  0.619526  1
  Fe  Fe162  1  0.977398  0.923766  0.619526  1
  Fe  Fe163  1  0.272754  0.393838  0.675197  1
  Fe  Fe164  1  0.606087  0.060505  0.675197  1
  Fe  Fe165  1  0.729960  0.408480  0.648423  1
  Fe  Fe166  1  0.939420  0.727171  0.675197  1
  Fe  Fe167  1  0.063293  0.075147  0.648423  1
  Fe  Fe168  1  0.001222  0.401738  0.661600  1
  Fe  Fe169  1  0.396626  0.741814  0.648423  1
  Fe  Fe170  1  0.334556  0.068404  0.661600  1
  Fe  Fe171  1  0.667889  0.735071  0.661600  1
  Fe  Fe172  1  0.392733  0.561785  0.673143  1
  Fe  Fe173  1  0.726067  0.228452  0.673143  1
  Fe  Fe174  1  0.851205  0.576441  0.646218  1
  Fe  Fe175  1  0.059400  0.895118  0.673143  1
  Fe  Fe176  1  0.184539  0.243108  0.646218  1
  Fe  Fe177  1  0.122027  0.569087  0.659307  1
  Fe  Fe178  1  0.517872  0.909774  0.646218  1
  Fe  Fe179  1  0.455361  0.235754  0.659307  1
  Fe  Fe180  1  0.788694  0.902421  0.659307  1
  Fe  Fe181  1  0.081848  0.374530  0.713555  1
  Fe  Fe182  1  0.415181  0.041196  0.713555  1
  Fe  Fe183  1  0.543438  0.386557  0.688129  1
  Fe  Fe184  1  0.748515  0.707863  0.713555  1
  Fe  Fe185  1  0.876772  0.053224  0.688129  1
  Fe  Fe186  1  0.813487  0.380903  0.700819  1
  Fe  Fe187  1  0.210105  0.719891  0.688129  1
  Fe  Fe188  1  0.146820  0.047569  0.700819  1
  Fe  Fe189  1  0.480153  0.714236  0.700819  1
  Fe  Fe190  1  0.197556  0.541184  0.711099  1
  Fe  Fe191  1  0.530889  0.207851  0.711099  1
  Fe  Fe192  1  0.662682  0.555163  0.686156  1
  Fe  Fe193  1  0.864222  0.874517  0.711099  1
  Fe  Fe194  1  0.996015  0.221829  0.686156  1
  Fe  Fe195  1  0.931301  0.548217  0.699130  1
  Fe  Fe196  1  0.329349  0.888496  0.686156  1
  Fe  Fe197  1  0.264634  0.214884  0.699130  1
  Fe  Fe198  1  0.597967  0.881550  0.699130  1
