# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26808322
_cell_length_b   12.71028565
_cell_length_c   46.93349085
_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   5471.96242107
_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  0.831859  0.586340  0.311821  1
  Fe  Fe2  1  0.165192  0.253007  0.311821  1
  Fe  Fe3  1  0.268163  0.604568  0.287199  1
  Fe  Fe4  1  0.498526  0.919673  0.311821  1
  Fe  Fe5  1  0.601496  0.271235  0.287199  1
  Fe  Fe6  1  0.553213  0.589841  0.298974  1
  Fe  Fe7  1  0.934829  0.937902  0.287199  1
  Fe  Fe8  1  0.886546  0.256508  0.298974  1
  Fe  Fe9  1  0.219879  0.923174  0.298974  1
  Fe  Fe10  1  0.026162  0.753931  0.305212  1
  Fe  Fe11  1  0.359496  0.420598  0.305212  1
  Fe  Fe12  1  0.452067  0.768877  0.280657  1
  Fe  Fe13  1  0.692829  0.087264  0.305212  1
  Fe  Fe14  1  0.785400  0.435544  0.280657  1
  Fe  Fe15  1  0.737144  0.769296  0.292629  1
  Fe  Fe16  1  0.118734  0.102210  0.280657  1
  Fe  Fe17  1  0.070477  0.435962  0.292629  1
  Fe  Fe18  1  0.403811  0.102629  0.292629  1
  Fe  Fe19  1  0.666941  0.560214  0.352822  1
  Fe  Fe20  1  1.000275  0.226881  0.352822  1
  Fe  Fe21  1  0.109126  0.575376  0.326957  1
  Fe  Fe22  1  0.333608  0.893547  0.352822  1
  Fe  Fe23  1  0.442459  0.242043  0.326957  1
  Fe  Fe24  1  0.387155  0.565930  0.339488  1
  Fe  Fe25  1  0.775792  0.908710  0.326957  1
  Fe  Fe26  1  0.720488  0.232596  0.339488  1
  Fe  Fe27  1  0.053821  0.899263  0.339488  1
  Fe  Fe28  1  0.859801  0.729858  0.345932  1
  Fe  Fe29  1  0.193134  0.396524  0.345932  1
  Fe  Fe30  1  0.303244  0.745893  0.321103  1
  Fe  Fe31  1  0.526467  0.063191  0.345932  1
  Fe  Fe32  1  0.636578  0.412560  0.321103  1
  Fe  Fe33  1  0.578512  0.738105  0.332553  1
  Fe  Fe34  1  0.969911  0.079226  0.321103  1
  Fe  Fe35  1  0.911846  0.404772  0.332553  1
  Fe  Fe36  1  0.245179  0.071438  0.332553  1
  Fe  Fe37  1  0.501760  0.533735  0.393192  1
  Fe  Fe38  1  0.835094  0.200402  0.393192  1
  Fe  Fe39  1  0.942182  0.550278  0.366278  1
  Fe  Fe40  1  0.168427  0.867069  0.393192  1
  Fe  Fe41  1  0.275516  0.216944  0.366278  1
  Fe  Fe42  1  0.222516  0.541762  0.379893  1
  Fe  Fe43  1  0.608849  0.883611  0.366278  1
  Fe  Fe44  1  0.555849  0.208429  0.379893  1
  Fe  Fe45  1  0.889182  0.875095  0.379893  1
  Fe  Fe46  1  0.695259  0.704928  0.386443  1
  Fe  Fe47  1  0.028593  0.371594  0.386443  1
  Fe  Fe48  1  0.136468  0.721206  0.360033  1
  Fe  Fe49  1  0.361926  0.038261  0.386443  1
  Fe  Fe50  1  0.469801  0.387872  0.360033  1
  Fe  Fe51  1  0.416463  0.712739  0.373141  1
  Fe  Fe52  1  0.803135  0.054539  0.360033  1
  Fe  Fe53  1  0.749797  0.379406  0.373141  1
  Fe  Fe54  1  0.083130  0.046073  0.373141  1
  Fe  Fe55  1  0.336966  0.508238  0.433453  1
  Fe  Fe56  1  0.670299  0.174905  0.433453  1
  Fe  Fe57  1  0.779175  0.525246  0.406656  1
  Fe  Fe58  1  1.003633  0.841571  0.433453  1
  Fe  Fe59  1  0.112508  0.191913  0.406656  1
  Fe  Fe60  1  0.057933  0.516735  0.420081  1
  Fe  Fe61  1  0.445841  0.858579  0.406656  1
  Fe  Fe62  1  0.391266  0.183402  0.420081  1
  Fe  Fe63  1  0.724600  0.850068  0.420081  1
  Fe  Fe64  1  0.530911  0.679274  0.426767  1
  Fe  Fe65  1  0.864244  0.345941  0.426767  1
  Fe  Fe66  1  0.972840  0.695740  0.399999  1
  Fe  Fe67  1  0.197577  0.012608  0.426767  1
  Fe  Fe68  1  0.306173  0.362406  0.399999  1
  Fe  Fe69  1  0.252238  0.687581  0.413367  1
  Fe  Fe70  1  0.639506  0.029073  0.399999  1
  Fe  Fe71  1  0.585571  0.354248  0.413367  1
  Fe  Fe72  1  0.918905  0.020915  0.413367  1
  Fe  Fe73  1  0.172655  0.482997  0.473733  1
  Fe  Fe74  1  0.505988  0.149663  0.473733  1
  Fe  Fe75  1  0.615272  0.499865  0.446927  1
  Fe  Fe76  1  0.839321  0.816330  0.473733  1
  Fe  Fe77  1  0.948605  0.166531  0.446927  1
  Fe  Fe78  1  0.893843  0.491438  0.460347  1
  Fe  Fe79  1  0.281939  0.833198  0.446927  1
  Fe  Fe80  1  0.227176  0.158105  0.460347  1
  Fe  Fe81  1  0.560509  0.824771  0.460347  1
  Fe  Fe82  1  0.366607  0.653854  0.467027  1
  Fe  Fe83  1  0.699940  0.320521  0.467027  1
  Fe  Fe84  1  0.809092  0.670738  0.440238  1
  Fe  Fe85  1  0.033274  0.987187  0.467027  1
  Fe  Fe86  1  0.142425  0.337404  0.440238  1
  Fe  Fe87  1  0.088012  0.662286  0.453615  1
  Fe  Fe88  1  0.475759  0.004071  0.440238  1
  Fe  Fe89  1  0.421345  0.328953  0.453615  1
  Fe  Fe90  1  0.754679  0.995620  0.453615  1
  Fe  Fe91  1  1.008475  0.457676  0.513991  1
  Fe  Fe92  1  0.341808  0.124342  0.513991  1
  Fe  Fe93  1  0.451099  0.474538  0.487178  1
  Fe  Fe94  1  0.675142  0.791009  0.513991  1
  Fe  Fe95  1  0.784432  0.141205  0.487178  1
  Fe  Fe96  1  0.729685  0.466092  0.500598  1
  Fe  Fe97  1  0.117766  0.807871  0.487178  1
  Fe  Fe98  1  0.063019  0.132759  0.500598  1
  Fe  Fe99  1  0.396352  0.799426  0.500598  1
  Fe  Fe100  1  0.202423  0.628565  0.507297  1
  Fe  Fe101  1  0.535756  0.295231  0.507297  1
  Fe  Fe102  1  0.645047  0.645427  0.480484  1
  Fe  Fe103  1  0.869090  0.961898  0.507297  1
  Fe  Fe104  1  0.978381  0.312094  0.480484  1
  Fe  Fe105  1  0.923837  0.637010  0.493877  1
  Fe  Fe106  1  0.311714  0.978760  0.480484  1
  Fe  Fe107  1  0.257170  0.303677  0.493877  1
  Fe  Fe108  1  0.590504  0.970344  0.493877  1
  Fe  Fe109  1  0.844430  0.432365  0.554237  1
  Fe  Fe110  1  0.177764  0.099032  0.554237  1
  Fe  Fe111  1  0.286915  0.449249  0.527448  1
  Fe  Fe112  1  0.511097  0.765698  0.554237  1
  Fe  Fe113  1  0.620249  0.115915  0.527448  1
  Fe  Fe114  1  0.565510  0.440816  0.540861  1
  Fe  Fe115  1  0.953582  0.782582  0.527448  1
  Fe  Fe116  1  0.898844  0.107483  0.540861  1
  Fe  Fe117  1  0.232177  0.774150  0.540861  1
  Fe  Fe118  1  0.038250  0.603238  0.547548  1
  Fe  Fe119  1  0.371583  0.269905  0.547548  1
  Fe  Fe120  1  0.480868  0.620106  0.520742  1
  Fe  Fe121  1  0.704917  0.936571  0.547548  1
  Fe  Fe122  1  0.814201  0.286773  0.520742  1
  Fe  Fe123  1  0.759680  0.611665  0.534129  1
  Fe  Fe124  1  0.147534  0.953439  0.520742  1
  Fe  Fe125  1  0.093013  0.278331  0.534129  1
  Fe  Fe126  1  0.426346  0.944998  0.534129  1
  Fe  Fe127  1  0.680683  0.407363  0.594476  1
  Fe  Fe128  1  0.014016  0.074030  0.594476  1
  Fe  Fe129  1  0.122612  0.423828  0.567708  1
  Fe  Fe130  1  0.347349  0.740696  0.594476  1
  Fe  Fe131  1  0.455945  0.090495  0.567708  1
  Fe  Fe132  1  0.401284  0.415521  0.581108  1
  Fe  Fe133  1  0.789278  0.757162  0.567708  1
  Fe  Fe134  1  0.734617  0.082188  0.581108  1
  Fe  Fe135  1  0.067951  0.748855  0.581108  1
  Fe  Fe136  1  0.874347  0.577857  0.587819  1
  Fe  Fe137  1  0.207681  0.244523  0.587819  1
  Fe  Fe138  1  0.316556  0.594865  0.561022  1
  Fe  Fe139  1  0.541014  0.911190  0.587819  1
  Fe  Fe140  1  0.649889  0.261531  0.561022  1
  Fe  Fe141  1  0.595589  0.586368  0.574395  1
  Fe  Fe142  1  0.983223  0.928198  0.561022  1
  Fe  Fe143  1  0.928923  0.253035  0.574395  1
  Fe  Fe144  1  0.262256  0.919701  0.574395  1
  Fe  Fe145  1  0.517054  0.381897  0.634442  1
  Fe  Fe146  1  0.850387  0.048564  0.634442  1
  Fe  Fe147  1  0.958263  0.398175  0.608032  1
  Fe  Fe148  1  0.183721  0.715230  0.634442  1
  Fe  Fe149  1  0.291596  0.064842  0.608032  1
  Fe  Fe150  1  0.237059  0.390363  0.621335  1
  Fe  Fe151  1  0.624929  0.731508  0.608032  1
  Fe  Fe152  1  0.570392  0.057030  0.621335  1
  Fe  Fe153  1  0.903726  0.723697  0.621335  1
  Fe  Fe154  1  0.711340  0.552825  0.628198  1
  Fe  Fe155  1  0.044673  0.219492  0.628198  1
  Fe  Fe156  1  0.151762  0.569367  0.601284  1
  Fe  Fe157  1  0.378007  0.886158  0.628198  1
  Fe  Fe158  1  0.485095  0.236034  0.601284  1
  Fe  Fe159  1  0.431007  0.561341  0.614582  1
  Fe  Fe160  1  0.818428  0.902701  0.601284  1
  Fe  Fe161  1  0.764340  0.228007  0.614582  1
  Fe  Fe162  1  0.097673  0.894674  0.614582  1
  Fe  Fe163  1  0.350278  0.357210  0.673372  1
  Fe  Fe164  1  0.683611  0.023877  0.673372  1
  Fe  Fe165  1  0.793721  0.373245  0.648543  1
  Fe  Fe166  1  0.016944  0.690543  0.673372  1
  Fe  Fe167  1  0.127055  0.039912  0.648543  1
  Fe  Fe168  1  0.075010  0.364998  0.661922  1
  Fe  Fe169  1  0.460388  0.706578  0.648543  1
  Fe  Fe170  1  0.408343  0.031664  0.661922  1
  Fe  Fe171  1  0.741676  0.698331  0.661922  1
  Fe  Fe172  1  0.544396  0.527726  0.667518  1
  Fe  Fe173  1  0.877730  0.194393  0.667518  1
  Fe  Fe174  1  0.986581  0.542889  0.641653  1
  Fe  Fe175  1  0.211063  0.861060  0.667518  1
  Fe  Fe176  1  0.319914  0.209555  0.641653  1
  Fe  Fe177  1  0.266368  0.537173  0.654987  1
  Fe  Fe178  1  0.653247  0.876222  0.641653  1
  Fe  Fe179  1  0.599701  0.203840  0.654987  1
  Fe  Fe180  1  0.933034  0.870506  0.654987  1
  Fe  Fe181  1  0.201455  0.334226  0.713818  1
  Fe  Fe182  1  0.534789  0.000892  0.713818  1
  Fe  Fe183  1  0.627360  0.349172  0.689263  1
  Fe  Fe184  1  0.868122  0.667559  0.713818  1
  Fe  Fe185  1  0.960693  0.015838  0.689263  1
  Fe  Fe186  1  0.916378  0.333807  0.701846  1
  Fe  Fe187  1  0.294027  0.682505  0.689263  1
  Fe  Fe188  1  0.249712  0.000474  0.701846  1
  Fe  Fe189  1  0.583045  0.667140  0.701846  1
  Fe  Fe190  1  0.385359  0.498534  0.707276  1
  Fe  Fe191  1  0.718693  0.165201  0.707276  1
  Fe  Fe192  1  0.821663  0.516763  0.682654  1
  Fe  Fe193  1  0.052026  0.831868  0.707276  1
  Fe  Fe194  1  0.154997  0.183429  0.682654  1
  Fe  Fe195  1  0.100310  0.513262  0.695502  1
  Fe  Fe196  1  0.488330  0.850096  0.682654  1
  Fe  Fe197  1  0.433643  0.179928  0.695502  1
  Fe  Fe198  1  0.766976  0.846595  0.695502  1
