# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70735605
_cell_length_b   13.73737994
_cell_length_c   72.55287815
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.89738821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe198
_cell_volume   5600.24617845
_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  0.740917  0.518854  0.107451  1
  Fe  Fe2  1  0.408326  0.439731  0.110471  1
  Fe  Fe3  1  0.407290  0.601007  0.126451  1
  Fe  Fe4  1  0.739378  0.113738  0.108158  1
  Fe  Fe5  1  0.715400  0.299219  0.118800  1
  Fe  Fe6  1  0.710394  0.446100  0.139775  1
  Fe  Fe7  1  1.063555  0.205762  0.103071  1
  Fe  Fe8  1  1.049908  0.379809  0.114629  1
  Fe  Fe9  1  1.007767  0.562874  0.130436  1
  Fe  Fe10  1  0.407757  0.861558  0.110234  1
  Fe  Fe11  1  0.374593  0.040060  0.114420  1
  Fe  Fe12  1  0.376018  0.221496  0.124123  1
  Fe  Fe13  1  0.693359  0.707680  0.118212  1
  Fe  Fe14  1  0.687952  0.881683  0.134477  1
  Fe  Fe15  1  1.124740  0.747742  0.113659  1
  Fe  Fe16  1  1.034314  0.938658  0.123748  1
  Fe  Fe17  1  1.032343  0.125150  0.132019  1
  Fe  Fe18  1  0.374142  0.781950  0.140340  1
  Fe  Fe19  1  0.672355  0.632447  0.152826  1
  Fe  Fe20  1  0.306272  0.412722  0.141834  1
  Fe  Fe21  1  0.284872  0.589923  0.158229  1
  Fe  Fe22  1  0.659030  0.064453  0.139185  1
  Fe  Fe23  1  0.609278  0.257434  0.150637  1
  Fe  Fe24  1  0.516246  0.444109  0.173312  1
  Fe  Fe25  1  1.042049  0.288908  0.143904  1
  Fe  Fe26  1  0.976562  0.475098  0.164134  1
  Fe  Fe27  1  0.953626  0.682752  0.174414  1
  Fe  Fe28  1  0.318511  0.973179  0.146995  1
  Fe  Fe29  1  0.323055  0.147126  0.160746  1
  Fe  Fe30  1  0.289880  0.317559  0.172397  1
  Fe  Fe31  1  0.649207  0.824394  0.169036  1
  Fe  Fe32  1  0.620536  1.002547  0.170583  1
  Fe  Fe33  1  0.979535  0.738683  0.143668  1
  Fe  Fe34  1  0.985358  0.906342  0.159560  1
  Fe  Fe35  1  0.911909  0.119906  0.163526  1
  Fe  Fe36  1  0.285777  0.768027  0.172481  1
  Fe  Fe37  1  0.617537  0.589037  0.186771  1
  Fe  Fe38  1  1.142243  0.536453  0.190527  1
  Fe  Fe39  1  0.269311  0.689109  0.201407  1
  Fe  Fe40  1  0.564720  0.190792  0.190570  1
  Fe  Fe41  1  0.701272  0.343786  0.203743  1
  Fe  Fe42  1  0.414597  0.494084  0.214562  1
  Fe  Fe43  1  0.862094  0.308942  0.173754  1
  Fe  Fe44  1  0.875650  0.497245  0.214470  1
  Fe  Fe45  1  0.801782  0.703830  0.203736  1
  Fe  Fe46  1  0.258432  0.970462  0.181574  1
  Fe  Fe47  1  1.085208  0.184054  0.193710  1
  Fe  Fe48  1  1.203882  0.351376  0.203777  1
  Fe  Fe49  1  0.456134  0.839586  0.203345  1
  Fe  Fe50  1  0.599316  0.994859  0.211619  1
  Fe  Fe51  1  0.949150  0.860491  0.197249  1
  Fe  Fe52  1  0.878972  0.044793  0.192116  1
  Fe  Fe53  1  0.807056  0.146776  0.220579  1
  Fe  Fe54  1  1.210385  0.800492  0.229903  1
  Fe  Fe55  1  0.558834  0.644475  0.226447  1
  Fe  Fe56  1  1.166508  0.438267  0.239573  1
  Fe  Fe57  1  1.073172  0.629376  0.227305  1
  Fe  Fe58  1  0.318011  0.148717  0.221263  1
  Fe  Fe59  1  0.487865  0.293490  0.229727  1
  Fe  Fe60  1  0.435494  0.396571  0.266415  1
  Fe  Fe61  1  0.984420  0.292329  0.229472  1
  Fe  Fe62  1  0.672228  0.433790  0.240113  1
  Fe  Fe63  1  0.834373  0.578650  0.251789  1
  Fe  Fe64  1  1.154588  0.993704  0.214850  1
  Fe  Fe65  1  1.079731  0.097640  0.247113  1
  Fe  Fe66  1  0.257309  0.244371  0.255150  1
  Fe  Fe67  1  0.502322  0.755424  0.257566  1
  Fe  Fe68  1  0.412013  0.944066  0.240053  1
  Fe  Fe69  1  0.731067  0.804872  0.230911  1
  Fe  Fe70  1  0.896428  0.951435  0.238441  1
  Fe  Fe71  1  0.583595  0.095258  0.247371  1
  Fe  Fe72  1  1.004573  0.740697  0.257129  1
  Fe  Fe73  1  0.350317  0.581421  0.252233  1
  Fe  Fe74  1  0.946476  0.389396  0.266806  1
  Fe  Fe75  1  1.091985  0.568892  0.278890  1
  Fe  Fe76  1  0.345130  0.039957  0.272707  1
  Fe  Fe77  1  0.495491  0.180480  0.281277  1
  Fe  Fe78  1  1.208719  0.400275  0.295442  1
  Fe  Fe79  1  0.756806  0.243307  0.256709  1
  Fe  Fe80  1  0.657872  0.307180  0.291708  1
  Fe  Fe81  1  0.714371  0.461019  0.293946  1
  Fe  Fe82  1  1.165338  0.897015  0.264915  1
  Fe  Fe83  1  0.862360  0.058160  0.274612  1
  Fe  Fe84  1  1.044998  0.211919  0.283645  1
  Fe  Fe85  1  0.256029  0.744222  0.286237  1
  Fe  Fe86  1  0.447424  0.891421  0.293940  1
  Fe  Fe87  1  0.583621  0.612118  0.279348  1
  Fe  Fe88  1  0.691719  0.904524  0.266235  1
  Fe  Fe89  1  0.624216  0.041741  0.302759  1
  Fe  Fe90  1  0.784825  0.749141  0.287013  1
  Fe  Fe91  1  0.357897  0.566231  0.306459  1
  Fe  Fe92  1  0.956920  0.356479  0.320138  1
  Fe  Fe93  1  0.883922  0.578736  0.308162  1
  Fe  Fe94  1  1.143645  0.052887  0.302984  1
  Fe  Fe95  1  0.310485  0.212687  0.312201  1
  Fe  Fe96  1  0.243547  0.310359  0.347370  1
  Fe  Fe97  1  0.812058  0.185539  0.312793  1
  Fe  Fe98  1  0.481553  0.363888  0.321821  1
  Fe  Fe99  1  0.647694  0.511216  0.331573  1
  Fe  Fe100  1  0.955480  0.901675  0.295066  1
  Fe  Fe101  1  0.900196  1.009817  0.329728  1
  Fe  Fe102  1  1.080109  0.159386  0.338833  1
  Fe  Fe103  1  1.050003  0.719442  0.314725  1
  Fe  Fe104  1  0.224882  0.863858  0.321702  1
  Fe  Fe105  1  0.540019  0.713608  0.313703  1
  Fe  Fe106  1  0.718916  0.861455  0.321463  1
  Fe  Fe107  1  0.399573  1.011094  0.330067  1
  Fe  Fe108  1  0.819519  0.661560  0.340255  1
  Fe  Fe109  1  1.149222  0.503941  0.331885  1
  Fe  Fe110  1  0.749207  0.307286  0.347803  1
  Fe  Fe111  1  0.918076  0.455808  0.357658  1
  Fe  Fe112  1  1.169848  0.962057  0.356117  1
  Fe  Fe113  1  0.345702  0.109658  0.365411  1
  Fe  Fe114  1  1.022522  0.258521  0.374114  1
  Fe  Fe115  1  0.570067  0.159658  0.339059  1
  Fe  Fe116  1  0.514127  0.259178  0.374015  1
  Fe  Fe117  1  0.422776  0.456256  0.357749  1
  Fe  Fe118  1  0.994190  0.812676  0.347629  1
  Fe  Fe119  1  0.670652  0.961718  0.356088  1
  Fe  Fe120  1  0.845996  0.110433  0.365024  1
  Fe  Fe121  1  1.093123  0.605760  0.366130  1
  Fe  Fe122  1  0.265205  0.759267  0.373287  1
  Fe  Fe123  1  0.320454  0.658903  0.340182  1
  Fe  Fe124  1  0.493729  0.811681  0.347680  1
  Fe  Fe125  1  0.441845  0.909813  0.381881  1
  Fe  Fe126  1  0.593780  0.606567  0.366219  1
  Fe  Fe127  1  1.192442  0.404739  0.384104  1
  Fe  Fe128  1  0.787873  0.210208  0.399554  1
  Fe  Fe129  1  0.691769  0.404172  0.384238  1
  Fe  Fe130  1  0.942664  0.909881  0.381910  1
  Fe  Fe131  1  1.115889  0.058395  0.391459  1
  Fe  Fe132  1  1.040430  0.158253  0.425411  1
  Fe  Fe133  1  0.621382  0.057858  0.391407  1
  Fe  Fe134  1  0.292484  0.206196  0.400813  1
  Fe  Fe135  1  0.460725  0.352599  0.411294  1
  Fe  Fe136  1  0.765976  0.759717  0.373307  1
  Fe  Fe137  1  0.715474  0.856501  0.407382  1
  Fe  Fe138  1  0.897276  0.999463  0.417787  1
  Fe  Fe139  1  0.864837  0.552357  0.392498  1
  Fe  Fe140  1  1.035431  0.706228  0.398713  1
  Fe  Fe141  1  0.364092  0.552840  0.392460  1
  Fe  Fe142  1  0.535359  0.706756  0.398709  1
  Fe  Fe143  1  1.214628  0.855472  0.407445  1
  Fe  Fe144  1  0.626968  0.499771  0.419402  1
  Fe  Fe145  1  0.967458  0.353245  0.410967  1
  Fe  Fe146  1  0.584072  0.152774  0.425505  1
  Fe  Fe147  1  0.751135  0.305732  0.437647  1
  Fe  Fe148  1  0.989068  0.797539  0.432019  1
  Fe  Fe149  1  1.158684  0.939991  0.445774  1
  Fe  Fe150  1  1.028117  0.182695  0.462307  1
  Fe  Fe151  1  0.395395  0.998842  0.416944  1
  Fe  Fe152  1  0.330494  0.086390  0.445785  1
  Fe  Fe153  1  0.257694  0.295415  0.439359  1
  Fe  Fe154  1  0.802827  0.650021  0.423683  1
  Fe  Fe155  1  0.493008  0.799613  0.432198  1
  Fe  Fe156  1  0.668475  0.951294  0.446094  1
  Fe  Fe157  1  0.864734  0.469151  0.447709  1
  Fe  Fe158  1  1.050389  0.625432  0.450483  1
  Fe  Fe159  1  1.130274  0.499591  0.419636  1
  Fe  Fe160  1  0.303760  0.650705  0.423807  1
  Fe  Fe161  1  0.453526  0.822861  0.464562  1
  Fe  Fe162  1  0.552179  0.625538  0.450543  1
  Fe  Fe163  1  1.069915  0.351686  0.469924  1
  Fe  Fe164  1  0.610597  0.163576  0.460596  1
  Fe  Fe165  1  0.593905  0.343133  0.467954  1
  Fe  Fe166  1  0.952439  0.822131  0.464347  1
  Fe  Fe167  1  0.892448  1.020534  0.473522  1
  Fe  Fe168  1  0.803152  0.225825  0.489897  1
  Fe  Fe169  1  0.383790  1.017736  0.475214  1
  Fe  Fe170  1  0.331779  0.214122  0.485367  1
  Fe  Fe171  1  0.338825  0.403930  0.493669  1
  Fe  Fe172  1  0.758756  0.686595  0.476118  1
  Fe  Fe173  1  0.681702  0.888222  0.488409  1
  Fe  Fe174  1  0.620465  0.085558  0.499109  1
  Fe  Fe175  1  1.045611  0.532729  0.480444  1
  Fe  Fe176  1  0.978172  0.753175  0.500410  1
  Fe  Fe177  1  0.360298  0.468253  0.448682  1
  Fe  Fe178  1  0.257193  0.686360  0.475778  1
  Fe  Fe179  1  1.176771  0.888889  0.488770  1
  Fe  Fe180  1  0.553012  0.534651  0.480499  1
  Fe  Fe181  1  0.812739  0.405200  0.496959  1
  Fe  Fe182  1  0.532466  0.287124  0.515416  1
  Fe  Fe183  1  0.550852  0.478889  0.521158  1
  Fe  Fe184  1  0.897090  0.951999  0.513616  1
  Fe  Fe185  1  0.850415  0.153603  0.525204  1
  Fe  Fe186  1  0.828610  0.345101  0.534170  1
  Fe  Fe187  1  1.111205  0.084867  0.499865  1
  Fe  Fe188  1  1.093089  0.276312  0.511054  1
  Fe  Fe189  1  1.082166  0.456804  0.519706  1
  Fe  Fe190  1  0.475405  0.749528  0.500456  1
  Fe  Fe191  1  0.415326  0.950219  0.513317  1
  Fe  Fe192  1  0.358011  0.136327  0.524849  1
  Fe  Fe193  1  0.781446  0.602073  0.507768  1
  Fe  Fe194  1  0.704089  0.804068  0.525099  1
  Fe  Fe195  1  0.261458  0.603419  0.506888  1
  Fe  Fe196  1  1.203300  0.816490  0.525388  1
  Fe  Fe197  1  1.134292  1.012733  0.536420  1
  Fe  Fe198  1  0.491346  0.664824  0.531323  1
