# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26747217
_cell_length_b   12.71000337
_cell_length_c   46.93113709
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.77987678
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe198
_cell_volume   5471.20573364
_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  0.831907  0.586356  0.311829  1
  Fe  Fe2  1  0.165240  0.253022  0.311829  1
  Fe  Fe3  1  0.268207  0.604586  0.287204  1
  Fe  Fe4  1  0.498574  0.919689  0.311829  1
  Fe  Fe5  1  0.601540  0.271253  0.287204  1
  Fe  Fe6  1  0.553262  0.589859  0.298980  1
  Fe  Fe7  1  0.934874  0.937920  0.287204  1
  Fe  Fe8  1  0.886595  0.256525  0.298980  1
  Fe  Fe9  1  0.219928  0.923192  0.298980  1
  Fe  Fe10  1  0.026212  0.753947  0.305219  1
  Fe  Fe11  1  0.359546  0.420614  0.305219  1
  Fe  Fe12  1  0.452110  0.768896  0.280661  1
  Fe  Fe13  1  0.692879  0.087281  0.305219  1
  Fe  Fe14  1  0.785444  0.435563  0.280661  1
  Fe  Fe15  1  0.737192  0.769312  0.292635  1
  Fe  Fe16  1  0.118777  0.102230  0.280661  1
  Fe  Fe17  1  0.070525  0.435979  0.292635  1
  Fe  Fe18  1  0.403858  0.102645  0.292635  1
  Fe  Fe19  1  0.666986  0.560229  0.352834  1
  Fe  Fe20  1  1.000320  0.226896  0.352834  1
  Fe  Fe21  1  0.109173  0.575392  0.326967  1
  Fe  Fe22  1  0.333653  0.893563  0.352834  1
  Fe  Fe23  1  0.442506  0.242059  0.326967  1
  Fe  Fe24  1  0.387200  0.565946  0.339498  1
  Fe  Fe25  1  0.775840  0.908725  0.326967  1
  Fe  Fe26  1  0.720533  0.232612  0.339498  1
  Fe  Fe27  1  0.053866  0.899279  0.339498  1
  Fe  Fe28  1  0.859847  0.729873  0.345943  1
  Fe  Fe29  1  0.193180  0.396540  0.345943  1
  Fe  Fe30  1  0.303295  0.745910  0.321111  1
  Fe  Fe31  1  0.526514  0.063206  0.345943  1
  Fe  Fe32  1  0.636628  0.412577  0.321111  1
  Fe  Fe33  1  0.578557  0.738121  0.332563  1
  Fe  Fe34  1  0.969961  0.079243  0.321111  1
  Fe  Fe35  1  0.911890  0.404788  0.332563  1
  Fe  Fe36  1  0.245224  0.071454  0.332563  1
  Fe  Fe37  1  0.501802  0.533749  0.393207  1
  Fe  Fe38  1  0.835135  0.200416  0.393207  1
  Fe  Fe39  1  0.942224  0.550292  0.366291  1
  Fe  Fe40  1  0.168469  0.867083  0.393207  1
  Fe  Fe41  1  0.275558  0.216959  0.366291  1
  Fe  Fe42  1  0.222558  0.541777  0.379907  1
  Fe  Fe43  1  0.608891  0.883626  0.366291  1
  Fe  Fe44  1  0.555892  0.208444  0.379907  1
  Fe  Fe45  1  0.889225  0.875110  0.379907  1
  Fe  Fe46  1  0.695301  0.704942  0.386458  1
  Fe  Fe47  1  0.028634  0.371609  0.386458  1
  Fe  Fe48  1  0.136512  0.721221  0.360045  1
  Fe  Fe49  1  0.361968  0.038275  0.386458  1
  Fe  Fe50  1  0.469846  0.387888  0.360045  1
  Fe  Fe51  1  0.416506  0.712754  0.373154  1
  Fe  Fe52  1  0.803179  0.054555  0.360045  1
  Fe  Fe53  1  0.749840  0.379420  0.373154  1
  Fe  Fe54  1  0.083173  0.046087  0.373154  1
  Fe  Fe55  1  0.337004  0.508251  0.433472  1
  Fe  Fe56  1  0.670337  0.174918  0.433472  1
  Fe  Fe57  1  0.779214  0.525260  0.406673  1
  Fe  Fe58  1  1.003670  0.841584  0.433472  1
  Fe  Fe59  1  0.112547  0.191926  0.406673  1
  Fe  Fe60  1  0.057971  0.516748  0.420099  1
  Fe  Fe61  1  0.445881  0.858593  0.406673  1
  Fe  Fe62  1  0.391305  0.183415  0.420099  1
  Fe  Fe63  1  0.724638  0.850082  0.420099  1
  Fe  Fe64  1  0.530949  0.679288  0.426786  1
  Fe  Fe65  1  0.864282  0.345954  0.426786  1
  Fe  Fe66  1  0.972880  0.695754  0.400015  1
  Fe  Fe67  1  0.197615  0.012621  0.426786  1
  Fe  Fe68  1  0.306213  0.362421  0.400015  1
  Fe  Fe69  1  0.252277  0.687595  0.413384  1
  Fe  Fe70  1  0.639547  0.029087  0.400015  1
  Fe  Fe71  1  0.585611  0.354261  0.413384  1
  Fe  Fe72  1  0.918944  0.020928  0.413384  1
  Fe  Fe73  1  0.172688  0.483008  0.473756  1
  Fe  Fe74  1  0.506022  0.149675  0.473756  1
  Fe  Fe75  1  0.615308  0.499877  0.446947  1
  Fe  Fe76  1  0.839355  0.816342  0.473756  1
  Fe  Fe77  1  0.948641  0.166544  0.446947  1
  Fe  Fe78  1  0.893877  0.491450  0.460368  1
  Fe  Fe79  1  0.281975  0.833211  0.446947  1
  Fe  Fe80  1  0.227211  0.158117  0.460368  1
  Fe  Fe81  1  0.560544  0.824784  0.460368  1
  Fe  Fe82  1  0.366641  0.653866  0.467049  1
  Fe  Fe83  1  0.699974  0.320533  0.467049  1
  Fe  Fe84  1  0.809129  0.670751  0.440258  1
  Fe  Fe85  1  0.033308  0.987199  0.467049  1
  Fe  Fe86  1  0.142462  0.337417  0.440258  1
  Fe  Fe87  1  0.088047  0.662299  0.453636  1
  Fe  Fe88  1  0.475795  0.004084  0.440258  1
  Fe  Fe89  1  0.421381  0.328965  0.453636  1
  Fe  Fe90  1  0.754714  0.995632  0.453636  1
  Fe  Fe91  1  1.008505  0.457686  0.514018  1
  Fe  Fe92  1  0.341838  0.124353  0.514018  1
  Fe  Fe93  1  0.451131  0.474550  0.487202  1
  Fe  Fe94  1  0.675172  0.791020  0.514018  1
  Fe  Fe95  1  0.784465  0.141216  0.487202  1
  Fe  Fe96  1  0.729716  0.466103  0.500623  1
  Fe  Fe97  1  0.117798  0.807883  0.487202  1
  Fe  Fe98  1  0.063050  0.132770  0.500623  1
  Fe  Fe99  1  0.396383  0.799437  0.500623  1
  Fe  Fe100  1  0.202454  0.628575  0.507323  1
  Fe  Fe101  1  0.535787  0.295242  0.507323  1
  Fe  Fe102  1  0.645080  0.645439  0.480507  1
  Fe  Fe103  1  0.869120  0.961909  0.507323  1
  Fe  Fe104  1  0.978413  0.312105  0.480507  1
  Fe  Fe105  1  0.923869  0.637021  0.493902  1
  Fe  Fe106  1  0.311747  0.978772  0.480507  1
  Fe  Fe107  1  0.257202  0.303688  0.493902  1
  Fe  Fe108  1  0.590535  0.970355  0.493902  1
  Fe  Fe109  1  0.844457  0.432374  0.554267  1
  Fe  Fe110  1  0.177790  0.099041  0.554267  1
  Fe  Fe111  1  0.286944  0.449259  0.527476  1
  Fe  Fe112  1  0.511123  0.765708  0.554267  1
  Fe  Fe113  1  0.620277  0.115926  0.527476  1
  Fe  Fe114  1  0.565538  0.440826  0.540889  1
  Fe  Fe115  1  0.953611  0.782592  0.527476  1
  Fe  Fe116  1  0.898871  0.107493  0.540889  1
  Fe  Fe117  1  0.232204  0.774160  0.540889  1
  Fe  Fe118  1  0.038277  0.603248  0.547578  1
  Fe  Fe119  1  0.371610  0.269914  0.547578  1
  Fe  Fe120  1  0.480897  0.620117  0.520769  1
  Fe  Fe121  1  0.704944  0.936581  0.547578  1
  Fe  Fe122  1  0.814230  0.286783  0.520769  1
  Fe  Fe123  1  0.759708  0.611675  0.534157  1
  Fe  Fe124  1  0.147564  0.953450  0.520769  1
  Fe  Fe125  1  0.093041  0.278341  0.534157  1
  Fe  Fe126  1  0.426374  0.945008  0.534157  1
  Fe  Fe127  1  0.680705  0.407371  0.594510  1
  Fe  Fe128  1  0.014038  0.074038  0.594510  1
  Fe  Fe129  1  0.122636  0.423837  0.567739  1
  Fe  Fe130  1  0.347372  0.740704  0.594510  1
  Fe  Fe131  1  0.455970  0.090504  0.567739  1
  Fe  Fe132  1  0.401308  0.415530  0.581141  1
  Fe  Fe133  1  0.789303  0.757171  0.567739  1
  Fe  Fe134  1  0.734641  0.082197  0.581141  1
  Fe  Fe135  1  0.067974  0.748864  0.581141  1
  Fe  Fe136  1  0.874371  0.577865  0.587852  1
  Fe  Fe137  1  0.207704  0.244532  0.587852  1
  Fe  Fe138  1  0.316581  0.594874  0.561053  1
  Fe  Fe139  1  0.541038  0.911198  0.587852  1
  Fe  Fe140  1  0.649915  0.261541  0.561053  1
  Fe  Fe141  1  0.595614  0.586376  0.574427  1
  Fe  Fe142  1  0.983248  0.928207  0.561053  1
  Fe  Fe143  1  0.928947  0.253043  0.574427  1
  Fe  Fe144  1  0.262280  0.919710  0.574427  1
  Fe  Fe145  1  0.517073  0.381903  0.634480  1
  Fe  Fe146  1  0.850406  0.048570  0.634480  1
  Fe  Fe147  1  0.958284  0.398183  0.608067  1
  Fe  Fe148  1  0.183739  0.715237  0.634480  1
  Fe  Fe149  1  0.291617  0.064849  0.608067  1
  Fe  Fe150  1  0.237079  0.390371  0.621371  1
  Fe  Fe151  1  0.624951  0.731516  0.608067  1
  Fe  Fe152  1  0.570412  0.057038  0.621371  1
  Fe  Fe153  1  0.903745  0.723705  0.621371  1
  Fe  Fe154  1  0.711361  0.552832  0.628235  1
  Fe  Fe155  1  0.044694  0.219499  0.628235  1
  Fe  Fe156  1  0.151783  0.569376  0.601318  1
  Fe  Fe157  1  0.378027  0.886166  0.628235  1
  Fe  Fe158  1  0.485117  0.236042  0.601318  1
  Fe  Fe159  1  0.431027  0.561348  0.614618  1
  Fe  Fe160  1  0.818450  0.902709  0.601318  1
  Fe  Fe161  1  0.764360  0.228015  0.614618  1
  Fe  Fe162  1  0.097693  0.894681  0.614618  1
  Fe  Fe163  1  0.350290  0.357215  0.673414  1
  Fe  Fe164  1  0.683624  0.023882  0.673414  1
  Fe  Fe165  1  0.793738  0.373252  0.648582  1
  Fe  Fe166  1  0.016957  0.690548  0.673414  1
  Fe  Fe167  1  0.127072  0.039918  0.648582  1
  Fe  Fe168  1  0.075028  0.365004  0.661963  1
  Fe  Fe169  1  0.460405  0.706585  0.648582  1
  Fe  Fe170  1  0.408361  0.031671  0.661963  1
  Fe  Fe171  1  0.741695  0.698337  0.661963  1
  Fe  Fe172  1  0.544412  0.527733  0.667558  1
  Fe  Fe173  1  0.877745  0.194400  0.667558  1
  Fe  Fe174  1  0.986599  0.542896  0.641692  1
  Fe  Fe175  1  0.211079  0.861066  0.667558  1
  Fe  Fe176  1  0.319932  0.209562  0.641692  1
  Fe  Fe177  1  0.266385  0.537179  0.655027  1
  Fe  Fe178  1  0.653265  0.876229  0.641692  1
  Fe  Fe179  1  0.599719  0.203846  0.655027  1
  Fe  Fe180  1  0.933052  0.870513  0.655027  1
  Fe  Fe181  1  0.201475  0.334228  0.713864  1
  Fe  Fe182  1  0.534808  0.000895  0.713864  1
  Fe  Fe183  1  0.627373  0.349178  0.689306  1
  Fe  Fe184  1  0.868141  0.667562  0.713864  1
  Fe  Fe185  1  0.960706  0.015844  0.689306  1
  Fe  Fe186  1  0.916393  0.333813  0.701890  1
  Fe  Fe187  1  0.294039  0.682511  0.689306  1
  Fe  Fe188  1  0.249727  0.000480  0.701890  1
  Fe  Fe189  1  0.583060  0.667146  0.701890  1
  Fe  Fe190  1  0.385378  0.498538  0.707321  1
  Fe  Fe191  1  0.718711  0.165205  0.707321  1
  Fe  Fe192  1  0.821678  0.516769  0.682696  1
  Fe  Fe193  1  0.052045  0.831872  0.707321  1
  Fe  Fe194  1  0.155012  0.183436  0.682696  1
  Fe  Fe195  1  0.100323  0.513266  0.695545  1
  Fe  Fe196  1  0.488345  0.850103  0.682696  1
  Fe  Fe197  1  0.433657  0.179933  0.695545  1
  Fe  Fe198  1  0.766990  0.846599  0.695545  1
