# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16255615
_cell_length_b   12.70302277
_cell_length_c   46.22096537
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.02815567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe198
_cell_volume   5327.76981983
_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  0.146695  0.597049  0.316154  1
  Fe  Fe2  1  0.480028  0.263715  0.316154  1
  Fe  Fe3  1  0.628084  0.612441  0.292096  1
  Fe  Fe4  1  0.813361  0.930382  0.316154  1
  Fe  Fe5  1  0.961418  0.279107  0.292096  1
  Fe  Fe6  1  0.887762  0.610104  0.303333  1
  Fe  Fe7  1  0.294751  0.945774  0.292096  1
  Fe  Fe8  1  0.221096  0.276770  0.303333  1
  Fe  Fe9  1  0.554429  0.943437  0.303333  1
  Fe  Fe10  1  0.229445  0.768960  0.304327  1
  Fe  Fe11  1  0.562778  0.435626  0.304327  1
  Fe  Fe12  1  0.707694  0.785219  0.280769  1
  Fe  Fe13  1  0.896111  0.102293  0.304327  1
  Fe  Fe14  1  0.041027  0.451885  0.280769  1
  Fe  Fe15  1  0.969092  0.781208  0.291929  1
  Fe  Fe16  1  0.374360  0.118552  0.280769  1
  Fe  Fe17  1  0.302426  0.447874  0.291929  1
  Fe  Fe18  1  0.635759  0.114541  0.291929  1
  Fe  Fe19  1  0.928133  0.575232  0.356219  1
  Fe  Fe20  1  0.261466  0.241898  0.356219  1
  Fe  Fe21  1  0.410067  0.590709  0.328203  1
  Fe  Fe22  1  0.594800  0.908565  0.356219  1
  Fe  Fe23  1  0.743400  0.257376  0.328203  1
  Fe  Fe24  1  0.668290  0.581790  0.343332  1
  Fe  Fe25  1  0.076734  0.924043  0.328203  1
  Fe  Fe26  1  1.001623  0.248456  0.343332  1
  Fe  Fe27  1  0.334956  0.915123  0.343332  1
  Fe  Fe28  1  0.004586  0.749372  0.343219  1
  Fe  Fe29  1  0.337920  0.416039  0.343219  1
  Fe  Fe30  1  0.487630  0.768466  0.316307  1
  Fe  Fe31  1  0.671253  0.082706  0.343219  1
  Fe  Fe32  1  0.820963  0.435132  0.316307  1
  Fe  Fe33  1  0.744315  0.756599  0.331067  1
  Fe  Fe34  1  0.154296  0.101799  0.316307  1
  Fe  Fe35  1  0.077648  0.423266  0.331067  1
  Fe  Fe36  1  0.410981  0.089932  0.331067  1
  Fe  Fe37  1  0.706434  0.549992  0.395843  1
  Fe  Fe38  1  0.039767  0.216659  0.395843  1
  Fe  Fe39  1  0.188038  0.566232  0.369177  1
  Fe  Fe40  1  0.373100  0.883325  0.395843  1
  Fe  Fe41  1  0.521371  0.232899  0.369177  1
  Fe  Fe42  1  0.447603  0.558235  0.381986  1
  Fe  Fe43  1  0.854705  0.899565  0.369177  1
  Fe  Fe44  1  0.780936  0.224902  0.381986  1
  Fe  Fe45  1  0.114270  0.891568  0.381986  1
  Fe  Fe46  1  0.780732  0.724974  0.383109  1
  Fe  Fe47  1  0.114066  0.391641  0.383109  1
  Fe  Fe48  1  0.263618  0.739727  0.356142  1
  Fe  Fe49  1  0.447399  0.058307  0.383109  1
  Fe  Fe50  1  0.596952  0.406393  0.356142  1
  Fe  Fe51  1  0.521754  0.733211  0.369233  1
  Fe  Fe52  1  0.930285  0.073060  0.356142  1
  Fe  Fe53  1  0.855087  0.399878  0.369233  1
  Fe  Fe54  1  0.188421  0.066544  0.369233  1
  Fe  Fe55  1  0.484474  0.526155  0.435096  1
  Fe  Fe56  1  0.817807  0.192822  0.435096  1
  Fe  Fe57  1  0.965655  0.542577  0.409002  1
  Fe  Fe58  1  0.151141  0.859488  0.435096  1
  Fe  Fe59  1  0.298988  0.209244  0.409002  1
  Fe  Fe60  1  0.225135  0.534235  0.422075  1
  Fe  Fe61  1  0.632322  0.875911  0.409002  1
  Fe  Fe62  1  0.558468  0.200901  0.422075  1
  Fe  Fe63  1  0.891801  0.867568  0.422075  1
  Fe  Fe64  1  0.558586  0.700915  0.422075  1
  Fe  Fe65  1  0.891920  0.367582  0.422075  1
  Fe  Fe66  1  0.040492  0.717005  0.395811  1
  Fe  Fe67  1  0.225253  0.034249  0.422075  1
  Fe  Fe68  1  0.373825  0.383671  0.395811  1
  Fe  Fe69  1  0.299697  0.708490  0.408854  1
  Fe  Fe70  1  0.707158  0.050338  0.395811  1
  Fe  Fe71  1  0.633031  0.375157  0.408854  1
  Fe  Fe72  1  0.966364  0.041823  0.408854  1
  Fe  Fe73  1  0.262046  0.502232  0.474893  1
  Fe  Fe74  1  0.595379  0.168899  0.474893  1
  Fe  Fe75  1  0.743558  0.518081  0.448502  1
  Fe  Fe76  1  0.928713  0.835565  0.474893  1
  Fe  Fe77  1  0.076892  0.184747  0.448502  1
  Fe  Fe78  1  1.002758  0.510317  0.461742  1
  Fe  Fe79  1  0.410225  0.851414  0.448502  1
  Fe  Fe80  1  0.336091  0.176984  0.461742  1
  Fe  Fe81  1  0.669425  0.843651  0.461742  1
  Fe  Fe82  1  0.336359  0.676691  0.461642  1
  Fe  Fe83  1  0.669692  0.343358  0.461642  1
  Fe  Fe84  1  0.817713  0.692918  0.435539  1
  Fe  Fe85  1  1.003025  0.010024  0.461642  1
  Fe  Fe86  1  0.151046  0.359585  0.435539  1
  Fe  Fe87  1  0.077125  0.684916  0.448547  1
  Fe  Fe88  1  0.484380  0.026251  0.435539  1
  Fe  Fe89  1  0.410458  0.351582  0.448547  1
  Fe  Fe90  1  0.743791  0.018249  0.448547  1
  Fe  Fe91  1  0.039729  0.478182  0.514487  1
  Fe  Fe92  1  0.373063  0.144848  0.514487  1
  Fe  Fe93  1  0.521313  0.494109  0.487984  1
  Fe  Fe94  1  0.706396  0.811515  0.514487  1
  Fe  Fe95  1  0.854646  0.160776  0.487984  1
  Fe  Fe96  1  0.780549  0.486085  0.501180  1
  Fe  Fe97  1  0.187979  0.827442  0.487984  1
  Fe  Fe98  1  0.113882  0.152752  0.501180  1
  Fe  Fe99  1  0.447216  0.819419  0.501180  1
  Fe  Fe100  1  0.113907  0.652862  0.501350  1
  Fe  Fe101  1  0.447241  0.319529  0.501350  1
  Fe  Fe102  1  0.595491  0.668789  0.474847  1
  Fe  Fe103  1  0.780574  0.986195  0.501350  1
  Fe  Fe104  1  0.928824  0.335456  0.474847  1
  Fe  Fe105  1  0.854671  0.660886  0.488154  1
  Fe  Fe106  1  0.262157  1.002123  0.474847  1
  Fe  Fe107  1  0.188004  0.327552  0.488154  1
  Fe  Fe108  1  0.521338  0.994219  0.488154  1
  Fe  Fe109  1  0.817507  0.454053  0.553795  1
  Fe  Fe110  1  0.150840  0.120720  0.553795  1
  Fe  Fe111  1  0.298861  0.470280  0.527692  1
  Fe  Fe112  1  0.484173  0.787386  0.553795  1
  Fe  Fe113  1  0.632195  0.136947  0.527692  1
  Fe  Fe114  1  0.558095  0.462055  0.540787  1
  Fe  Fe115  1  0.965528  0.803613  0.527692  1
  Fe  Fe116  1  0.891428  0.128722  0.540787  1
  Fe  Fe117  1  0.224762  0.795389  0.540787  1
  Fe  Fe118  1  0.891662  0.628890  0.540832  1
  Fe  Fe119  1  0.224995  0.295557  0.540832  1
  Fe  Fe120  1  0.373174  0.644739  0.514441  1
  Fe  Fe121  1  0.558328  0.962224  0.540832  1
  Fe  Fe122  1  0.706507  0.311406  0.514441  1
  Fe  Fe123  1  0.632462  0.636654  0.527592  1
  Fe  Fe124  1  0.039840  0.978072  0.514441  1
  Fe  Fe125  1  0.965795  0.303320  0.527592  1
  Fe  Fe126  1  0.299129  0.969987  0.527592  1
  Fe  Fe127  1  0.594728  0.429966  0.593523  1
  Fe  Fe128  1  0.928061  0.096633  0.593523  1
  Fe  Fe129  1  0.076633  0.446056  0.567259  1
  Fe  Fe130  1  0.261395  0.763300  0.593523  1
  Fe  Fe131  1  0.409967  0.112722  0.567259  1
  Fe  Fe132  1  0.335523  0.438481  0.580480  1
  Fe  Fe133  1  0.743300  0.779389  0.567259  1
  Fe  Fe134  1  0.668856  0.105148  0.580480  1
  Fe  Fe135  1  1.002189  0.771814  0.580480  1
  Fe  Fe136  1  0.669565  0.604393  0.580332  1
  Fe  Fe137  1  1.002898  0.271060  0.580332  1
  Fe  Fe138  1  0.150746  0.620816  0.554238  1
  Fe  Fe139  1  0.336232  0.937727  0.580332  1
  Fe  Fe140  1  0.484079  0.287482  0.554238  1
  Fe  Fe141  1  0.410085  0.612736  0.567259  1
  Fe  Fe142  1  0.817413  0.954149  0.554238  1
  Fe  Fe143  1  0.743419  0.279403  0.567259  1
  Fe  Fe144  1  0.076752  0.946069  0.567259  1
  Fe  Fe145  1  0.371602  0.407244  0.633192  1
  Fe  Fe146  1  0.704935  0.073911  0.633192  1
  Fe  Fe147  1  0.854488  0.421997  0.606225  1
  Fe  Fe148  1  0.038268  0.740578  0.633192  1
  Fe  Fe149  1  0.187821  0.088664  0.606225  1
  Fe  Fe150  1  0.113466  0.413760  0.620101  1
  Fe  Fe151  1  0.521154  0.755330  0.606225  1
  Fe  Fe152  1  0.446799  0.080427  0.620101  1
  Fe  Fe153  1  0.780132  0.747093  0.620101  1
  Fe  Fe154  1  0.447182  0.580739  0.620157  1
  Fe  Fe155  1  0.780515  0.247406  0.620157  1
  Fe  Fe156  1  0.928786  0.596979  0.593491  1
  Fe  Fe157  1  0.113848  0.914072  0.620157  1
  Fe  Fe158  1  0.262120  0.263646  0.593491  1
  Fe  Fe159  1  0.187617  0.588736  0.607348  1
  Fe  Fe160  1  0.595453  0.930312  0.593491  1
  Fe  Fe161  1  0.520950  0.255403  0.607348  1
  Fe  Fe162  1  0.854283  0.922069  0.607348  1
  Fe  Fe163  1  0.147590  0.378505  0.673027  1
  Fe  Fe164  1  0.480924  0.045172  0.673027  1
  Fe  Fe165  1  0.630634  0.397599  0.646115  1
  Fe  Fe166  1  0.814257  0.711839  0.673027  1
  Fe  Fe167  1  0.963967  0.064265  0.646115  1
  Fe  Fe168  1  0.890905  0.390372  0.658267  1
  Fe  Fe169  1  0.297300  0.730932  0.646115  1
  Fe  Fe170  1  0.224238  0.057039  0.658267  1
  Fe  Fe171  1  0.557572  0.723705  0.658267  1
  Fe  Fe172  1  0.225153  0.556262  0.661131  1
  Fe  Fe173  1  0.558486  0.222928  0.661131  1
  Fe  Fe174  1  0.707087  0.571739  0.633115  1
  Fe  Fe175  1  0.891819  0.889595  0.661131  1
  Fe  Fe176  1  0.040420  0.238406  0.633115  1
  Fe  Fe177  1  0.966930  0.565181  0.646002  1
  Fe  Fe178  1  0.373754  0.905073  0.633115  1
  Fe  Fe179  1  0.300263  0.231848  0.646002  1
  Fe  Fe180  1  0.633597  0.898515  0.646002  1
  Fe  Fe181  1  0.927526  0.361752  0.708565  1
  Fe  Fe182  1  0.260859  0.028419  0.708565  1
  Fe  Fe183  1  0.405775  0.378011  0.685006  1
  Fe  Fe184  1  0.594193  0.695086  0.708565  1
  Fe  Fe185  1  0.739109  0.044678  0.685006  1
  Fe  Fe186  1  0.666128  0.365763  0.697405  1
  Fe  Fe187  1  0.072442  0.711344  0.685006  1
  Fe  Fe188  1  0.999461  0.032430  0.697405  1
  Fe  Fe189  1  0.332794  0.699097  0.697405  1
  Fe  Fe190  1  0.007136  0.534530  0.697238  1
  Fe  Fe191  1  0.340469  0.201197  0.697238  1
  Fe  Fe192  1  0.488525  0.549922  0.673180  1
  Fe  Fe193  1  0.673802  0.867864  0.697238  1
  Fe  Fe194  1  0.821859  0.216589  0.673180  1
  Fe  Fe195  1  0.747458  0.536867  0.686001  1
  Fe  Fe196  1  0.155192  0.883256  0.673180  1
  Fe  Fe197  1  0.080791  0.203534  0.686001  1
  Fe  Fe198  1  0.414124  0.870201  0.686001  1
