# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.30139272
_cell_length_b   17.98537604
_cell_length_c   45.81502122
_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   Fe324
_cell_volume   8356.74124562
_cell_formula_units_Z   324
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  0.894107  0.683952  0.326642  1
  Fe  Fe2  1  0.560255  0.516980  0.326980  1
  Fe  Fe3  1  0.662205  0.711887  0.294483  1
  Fe  Fe4  1  0.047622  0.224968  0.278177  1
  Fe  Fe5  1  0.994657  0.376132  0.294008  1
  Fe  Fe6  1  0.943607  0.530616  0.310336  1
  Fe  Fe7  1  0.385039  0.393267  0.279195  1
  Fe  Fe8  1  0.332925  0.540780  0.294609  1
  Fe  Fe9  1  0.278845  0.695004  0.310773  1
  Fe  Fe10  1  0.712328  0.057644  0.278124  1
  Fe  Fe11  1  0.659287  0.210244  0.293883  1
  Fe  Fe12  1  0.606960  0.364443  0.310147  1
  Fe  Fe13  1  0.991359  0.880183  0.294053  1
  Fe  Fe14  1  0.940768  0.029653  0.310351  1
  Fe  Fe15  1  0.376996  0.889341  0.278089  1
  Fe  Fe16  1  0.326122  0.043184  0.293885  1
  Fe  Fe17  1  0.274412  0.196115  0.310352  1
  Fe  Fe18  1  0.608376  0.862234  0.310273  1
  Fe  Fe19  1  0.726492  0.600564  0.326807  1
  Fe  Fe20  1  0.393955  0.434889  0.329204  1
  Fe  Fe21  1  0.496624  0.627537  0.294507  1
  Fe  Fe22  1  0.879638  0.141428  0.278147  1
  Fe  Fe23  1  0.826663  0.293252  0.294043  1
  Fe  Fe24  1  0.776584  0.447040  0.310353  1
  Fe  Fe25  1  0.216499  0.308693  0.278222  1
  Fe  Fe26  1  0.161626  0.459496  0.294203  1
  Fe  Fe27  1  0.111814  0.613466  0.309995  1
  Fe  Fe28  1  0.545015  0.973597  0.278145  1
  Fe  Fe29  1  0.492692  0.126621  0.293911  1
  Fe  Fe30  1  0.441324  0.279416  0.310585  1
  Fe  Fe31  1  0.829569  0.794910  0.294286  1
  Fe  Fe32  1  0.773261  0.946372  0.310483  1
  Fe  Fe33  1  0.206887  0.805440  0.278818  1
  Fe  Fe34  1  0.159988  0.960049  0.293925  1
  Fe  Fe35  1  0.107670  0.112776  0.310316  1
  Fe  Fe36  1  0.441655  0.779119  0.310362  1
  Fe  Fe37  1  0.752802  0.648909  0.377024  1
  Fe  Fe38  1  0.420023  0.482951  0.378018  1
  Fe  Fe39  1  0.515469  0.673475  0.344304  1
  Fe  Fe40  1  0.896741  0.186591  0.327743  1
  Fe  Fe41  1  0.848123  0.340535  0.343969  1
  Fe  Fe42  1  0.800280  0.494381  0.360495  1
  Fe  Fe43  1  0.229609  0.352631  0.327952  1
  Fe  Fe44  1  0.180859  0.507488  0.344118  1
  Fe  Fe45  1  0.133298  0.661331  0.360251  1
  Fe  Fe46  1  0.562910  0.019871  0.327687  1
  Fe  Fe47  1  0.515001  0.173367  0.344086  1
  Fe  Fe48  1  0.467509  0.327061  0.360862  1
  Fe  Fe49  1  0.848922  0.840042  0.344075  1
  Fe  Fe50  1  0.800251  0.994631  0.360478  1
  Fe  Fe51  1  0.229641  0.852810  0.327730  1
  Fe  Fe52  1  0.181654  0.006695  0.344006  1
  Fe  Fe53  1  0.133571  0.161109  0.360499  1
  Fe  Fe54  1  0.467039  0.827736  0.360453  1
  Fe  Fe55  1  0.586402  0.565630  0.377162  1
  Fe  Fe56  1  0.253027  0.399742  0.377739  1
  Fe  Fe57  1  0.348875  0.589834  0.344432  1
  Fe  Fe58  1  0.729835  0.103367  0.327677  1
  Fe  Fe59  1  0.681437  0.257298  0.343897  1
  Fe  Fe60  1  0.633734  0.410917  0.360660  1
  Fe  Fe61  1  0.063467  0.269724  0.327811  1
  Fe  Fe62  1  0.014851  0.423841  0.343996  1
  Fe  Fe63  1  0.966712  0.577898  0.360432  1
  Fe  Fe64  1  0.396752  0.936114  0.327571  1
  Fe  Fe65  1  0.348099  0.090074  0.344017  1
  Fe  Fe66  1  0.300272  0.244265  0.360600  1
  Fe  Fe67  1  0.682170  0.756830  0.344205  1
  Fe  Fe68  1  0.633752  0.911087  0.360415  1
  Fe  Fe69  1  0.062244  0.768174  0.325906  1
  Fe  Fe70  1  0.014922  0.923496  0.344058  1
  Fe  Fe71  1  0.966961  0.077886  0.360467  1
  Fe  Fe72  1  0.300226  0.744398  0.360481  1
  Fe  Fe73  1  0.610192  0.613402  0.427333  1
  Fe  Fe74  1  0.276817  0.447080  0.427605  1
  Fe  Fe75  1  0.372273  0.637553  0.394166  1
  Fe  Fe76  1  0.753299  0.149870  0.377514  1
  Fe  Fe77  1  0.705378  0.304059  0.394124  1
  Fe  Fe78  1  0.657600  0.458725  0.410755  1
  Fe  Fe79  1  0.086503  0.316505  0.377604  1
  Fe  Fe80  1  0.038469  0.471000  0.394080  1
  Fe  Fe81  1  0.990722  0.625449  0.410549  1
  Fe  Fe82  1  0.419939  0.982841  0.377475  1
  Fe  Fe83  1  0.371958  0.137355  0.394081  1
  Fe  Fe84  1  0.324305  0.291947  0.410765  1
  Fe  Fe85  1  0.705718  0.804105  0.394018  1
  Fe  Fe86  1  0.657832  0.958539  0.410616  1
  Fe  Fe87  1  0.086081  0.815509  0.376830  1
  Fe  Fe88  1  0.038634  0.970799  0.393983  1
  Fe  Fe89  1  0.990974  0.125382  0.410640  1
  Fe  Fe90  1  0.324381  0.791851  0.410592  1
  Fe  Fe91  1  0.443587  0.530377  0.427665  1
  Fe  Fe92  1  0.110163  0.363718  0.427547  1
  Fe  Fe93  1  0.205080  0.554449  0.394113  1
  Fe  Fe94  1  0.586675  0.066282  0.377556  1
  Fe  Fe95  1  0.538823  0.220526  0.394191  1
  Fe  Fe96  1  0.491093  0.375203  0.410881  1
  Fe  Fe97  1  0.919929  0.233218  0.377549  1
  Fe  Fe98  1  0.871898  0.387564  0.394090  1
  Fe  Fe99  1  0.824164  0.542063  0.410621  1
  Fe  Fe100  1  0.253078  0.899429  0.377495  1
  Fe  Fe101  1  0.205299  0.054086  0.394023  1
  Fe  Fe102  1  0.157599  0.208691  0.410681  1
  Fe  Fe103  1  0.539017  0.720821  0.394090  1
  Fe  Fe104  1  0.491130  0.875210  0.410614  1
  Fe  Fe105  1  0.919547  0.732233  0.376865  1
  Fe  Fe106  1  0.872274  0.887406  0.393958  1
  Fe  Fe107  1  0.824363  0.042023  0.410633  1
  Fe  Fe108  1  0.157507  0.708653  0.410492  1
  Fe  Fe109  1  0.467348  0.577712  0.477589  1
  Fe  Fe110  1  0.133918  0.411114  0.477546  1
  Fe  Fe111  1  0.229067  0.601693  0.444125  1
  Fe  Fe112  1  0.610347  0.113405  0.427518  1
  Fe  Fe113  1  0.562569  0.268096  0.444199  1
  Fe  Fe114  1  0.514862  0.422879  0.460872  1
  Fe  Fe115  1  0.943550  0.280328  0.427525  1
  Fe  Fe116  1  0.895741  0.434990  0.444138  1
  Fe  Fe117  1  0.848095  0.589551  0.460722  1
  Fe  Fe118  1  0.276854  0.946709  0.427399  1
  Fe  Fe119  1  0.229167  0.101435  0.444061  1
  Fe  Fe120  1  0.181479  0.256186  0.460765  1
  Fe  Fe121  1  0.562728  0.768116  0.444083  1
  Fe  Fe122  1  0.515019  0.922625  0.460700  1
  Fe  Fe123  1  0.943405  0.779885  0.427144  1
  Fe  Fe124  1  0.896004  0.934699  0.443999  1
  Fe  Fe125  1  0.848288  0.089375  0.460732  1
  Fe  Fe126  1  0.181477  0.756070  0.460628  1
  Fe  Fe127  1  0.300602  0.494443  0.477577  1
  Fe  Fe128  1  0.967288  0.327728  0.477535  1
  Fe  Fe129  1  0.062360  0.518374  0.444115  1
  Fe  Fe130  1  0.443622  0.030056  0.427440  1
  Fe  Fe131  1  0.395844  0.184755  0.444127  1
  Fe  Fe132  1  0.348150  0.339534  0.460821  1
  Fe  Fe133  1  0.776973  0.196873  0.427523  1
  Fe  Fe134  1  0.729159  0.351562  0.444173  1
  Fe  Fe135  1  0.681483  0.506253  0.460811  1
  Fe  Fe136  1  0.110060  0.863180  0.427143  1
  Fe  Fe137  1  0.062517  0.018085  0.444012  1
  Fe  Fe138  1  0.014858  0.172804  0.460735  1
  Fe  Fe139  1  0.395989  0.684873  0.444133  1
  Fe  Fe140  1  0.348279  0.839309  0.460668  1
  Fe  Fe141  1  0.776750  0.696642  0.427231  1
  Fe  Fe142  1  0.729410  0.851383  0.444040  1
  Fe  Fe143  1  0.681709  0.005947  0.460719  1
  Fe  Fe144  1  0.014735  0.672842  0.460667  1
  Fe  Fe145  1  0.324450  0.541841  0.527617  1
  Fe  Fe146  1  0.991077  0.375199  0.527593  1
  Fe  Fe147  1  0.086261  0.565737  0.494175  1
  Fe  Fe148  1  0.467401  0.077404  0.477439  1
  Fe  Fe149  1  0.419670  0.232233  0.494152  1
  Fe  Fe150  1  0.371948  0.387016  0.510848  1
  Fe  Fe151  1  0.800697  0.244280  0.477532  1
  Fe  Fe152  1  0.752991  0.399029  0.494222  1
  Fe  Fe153  1  0.705331  0.553649  0.510869  1
  Fe  Fe154  1  0.133961  0.910641  0.477280  1
  Fe  Fe155  1  0.086369  0.065460  0.494045  1
  Fe  Fe156  1  0.038654  0.220283  0.510775  1
  Fe  Fe157  1  0.419796  0.732233  0.494163  1
  Fe  Fe158  1  0.372161  0.886701  0.510717  1
  Fe  Fe159  1  0.800664  0.744108  0.477384  1
  Fe  Fe160  1  0.753220  0.898730  0.494107  1
  Fe  Fe161  1  0.705544  0.053382  0.510770  1
  Fe  Fe162  1  0.038651  0.720195  0.510761  1
  Fe  Fe163  1  0.157739  0.458549  0.527601  1
  Fe  Fe164  1  0.824487  0.291751  0.527583  1
  Fe  Fe165  1  0.919604  0.482410  0.494197  1
  Fe  Fe166  1  0.300685  0.994044  0.477380  1
  Fe  Fe167  1  0.253003  0.148862  0.494090  1
  Fe  Fe168  1  0.205272  0.303675  0.510803  1
  Fe  Fe169  1  0.634080  0.160799  0.477497  1
  Fe  Fe170  1  0.586352  0.315623  0.494211  1
  Fe  Fe171  1  0.538656  0.470339  0.510884  1
  Fe  Fe172  1  0.967312  0.827359  0.477318  1
  Fe  Fe173  1  0.919815  0.982053  0.494062  1
  Fe  Fe174  1  0.872121  0.136819  0.510777  1
  Fe  Fe175  1  0.252985  0.649016  0.494169  1
  Fe  Fe176  1  0.205366  0.803446  0.510715  1
  Fe  Fe177  1  0.634025  0.660876  0.477456  1
  Fe  Fe178  1  0.586546  0.815458  0.494135  1
  Fe  Fe179  1  0.538894  0.970021  0.510751  1
  Fe  Fe180  1  0.871979  0.636926  0.510812  1
  Fe  Fe181  1  0.181623  0.506018  0.577720  1
  Fe  Fe182  1  0.848315  0.339288  0.577713  1
  Fe  Fe183  1  0.943481  0.529800  0.544282  1
  Fe  Fe184  1  0.324501  0.041421  0.527358  1
  Fe  Fe185  1  0.276805  0.196353  0.544112  1
  Fe  Fe186  1  0.229000  0.351113  0.560823  1
  Fe  Fe187  1  0.657848  0.208231  0.527483  1
  Fe  Fe188  1  0.610165  0.363101  0.544249  1
  Fe  Fe189  1  0.562421  0.517680  0.560898  1
  Fe  Fe190  1  0.991184  0.874795  0.527445  1
  Fe  Fe191  1  0.943657  0.029476  0.544111  1
  Fe  Fe192  1  0.895941  0.184245  0.560802  1
  Fe  Fe193  1  0.276893  0.696379  0.544235  1
  Fe  Fe194  1  0.229177  0.850817  0.560749  1
  Fe  Fe195  1  0.657908  0.708293  0.527576  1
  Fe  Fe196  1  0.610452  0.862842  0.544205  1
  Fe  Fe197  1  0.562774  0.017417  0.560775  1
  Fe  Fe198  1  0.895807  0.684217  0.560881  1
  Fe  Fe199  1  0.014898  0.422734  0.577718  1
  Fe  Fe200  1  0.681623  0.255639  0.577450  1
  Fe  Fe201  1  0.776848  0.446454  0.544302  1
  Fe  Fe202  1  0.157800  0.958037  0.527317  1
  Fe  Fe203  1  0.110189  0.112919  0.544052  1
  Fe  Fe204  1  0.062367  0.267760  0.560788  1
  Fe  Fe205  1  0.491182  0.124812  0.527430  1
  Fe  Fe206  1  0.443479  0.279718  0.544180  1
  Fe  Fe207  1  0.395701  0.434395  0.560866  1
  Fe  Fe208  1  0.824573  0.791527  0.527516  1
  Fe  Fe209  1  0.777089  0.946144  0.544179  1
  Fe  Fe210  1  0.729379  0.100805  0.560795  1
  Fe  Fe211  1  0.110170  0.613096  0.544257  1
  Fe  Fe212  1  0.062482  0.767521  0.560818  1
  Fe  Fe213  1  0.491189  0.625096  0.527620  1
  Fe  Fe214  1  0.443673  0.779623  0.544223  1
  Fe  Fe215  1  0.396039  0.934082  0.560724  1
  Fe  Fe216  1  0.729155  0.600927  0.560930  1
  Fe  Fe217  1  0.038720  0.470181  0.628004  1
  Fe  Fe218  1  0.705374  0.302739  0.627386  1
  Fe  Fe219  1  0.800799  0.493721  0.594451  1
  Fe  Fe220  1  0.181567  0.005391  0.577239  1
  Fe  Fe221  1  0.134002  0.160444  0.594042  1
  Fe  Fe222  1  0.085879  0.315265  0.610756  1
  Fe  Fe223  1  0.514928  0.172223  0.577398  1
  Fe  Fe224  1  0.467319  0.327147  0.594249  1
  Fe  Fe225  1  0.419341  0.481654  0.610830  1
  Fe  Fe226  1  0.848509  0.839015  0.577651  1
  Fe  Fe227  1  0.801040  0.993608  0.594262  1
  Fe  Fe228  1  0.753173  0.148238  0.610796  1
  Fe  Fe229  1  0.134091  0.660468  0.594350  1
  Fe  Fe230  1  0.086171  0.814829  0.610799  1
  Fe  Fe231  1  0.515102  0.672566  0.577714  1
  Fe  Fe232  1  0.467588  0.827136  0.594289  1
  Fe  Fe233  1  0.419952  0.981448  0.610678  1
  Fe  Fe234  1  0.752889  0.648090  0.610936  1
  Fe  Fe235  1  0.872296  0.386652  0.628102  1
  Fe  Fe236  1  0.538634  0.219395  0.627353  1
  Fe  Fe237  1  0.634020  0.410489  0.594330  1
  Fe  Fe238  1  0.015033  0.922288  0.577565  1
  Fe  Fe239  1  0.967564  0.076917  0.594164  1
  Fe  Fe240  1  0.919683  0.231675  0.610802  1
  Fe  Fe241  1  0.348277  0.088801  0.577289  1
  Fe  Fe242  1  0.300594  0.243884  0.594162  1
  Fe  Fe243  1  0.252614  0.398421  0.610809  1
  Fe  Fe244  1  0.681855  0.755768  0.577720  1
  Fe  Fe245  1  0.634472  0.910275  0.594285  1
  Fe  Fe246  1  0.586644  0.064840  0.610768  1
  Fe  Fe247  1  0.967415  0.577090  0.594404  1
  Fe  Fe248  1  0.919488  0.731470  0.610870  1
  Fe  Fe249  1  0.348348  0.589309  0.577717  1
  Fe  Fe250  1  0.300813  0.743827  0.594305  1
  Fe  Fe251  1  0.252857  0.898203  0.610710  1
  Fe  Fe252  1  0.586085  0.564901  0.610851  1
  Fe  Fe253  1  0.896067  0.433802  0.679022  1
  Fe  Fe254  1  0.561485  0.266292  0.677198  1
  Fe  Fe255  1  0.658045  0.457839  0.644430  1
  Fe  Fe256  1  0.038942  0.969876  0.627771  1
  Fe  Fe257  1  0.991402  0.124702  0.644217  1
  Fe  Fe258  1  0.943407  0.278170  0.660919  1
  Fe  Fe259  1  0.372097  0.136057  0.627150  1
  Fe  Fe260  1  0.324568  0.291473  0.644317  1
  Fe  Fe261  1  0.276057  0.445341  0.660642  1
  Fe  Fe262  1  0.705988  0.803441  0.627947  1
  Fe  Fe263  1  0.658504  0.957984  0.644337  1
  Fe  Fe264  1  0.610293  0.111807  0.660854  1
  Fe  Fe265  1  0.991302  0.624482  0.644503  1
  Fe  Fe266  1  0.942907  0.778314  0.660727  1
  Fe  Fe267  1  0.372354  0.637035  0.627892  1
  Fe  Fe268  1  0.324766  0.791457  0.644367  1
  Fe  Fe269  1  0.276542  0.945109  0.660631  1
  Fe  Fe270  1  0.609214  0.612281  0.660532  1
  Fe  Fe271  1  0.728552  0.349326  0.677112  1
  Fe  Fe272  1  0.395985  0.183027  0.676953  1
  Fe  Fe273  1  0.491303  0.374621  0.644389  1
  Fe  Fe274  1  0.872589  0.886659  0.627859  1
  Fe  Fe275  1  0.824930  0.041380  0.644332  1
  Fe  Fe276  1  0.776733  0.195128  0.660888  1
  Fe  Fe277  1  0.205272  0.052535  0.626954  1
  Fe  Fe278  1  0.157590  0.208460  0.644001  1
  Fe  Fe279  1  0.109048  0.362206  0.660700  1
  Fe  Fe280  1  0.539105  0.720414  0.627858  1
  Fe  Fe281  1  0.491555  0.874857  0.644369  1
  Fe  Fe282  1  0.444098  0.028230  0.660674  1
  Fe  Fe283  1  0.824931  0.540843  0.644658  1
  Fe  Fe284  1  0.776414  0.694892  0.660794  1
  Fe  Fe285  1  0.205593  0.553620  0.627935  1
  Fe  Fe286  1  0.158004  0.707960  0.644432  1
  Fe  Fe287  1  0.109829  0.861633  0.660666  1
  Fe  Fe288  1  0.442590  0.528736  0.660614  1
  Fe  Fe289  1  0.750554  0.395972  0.726092  1
  Fe  Fe290  1  0.409813  0.227676  0.726662  1
  Fe  Fe291  1  0.516294  0.422869  0.694549  1
  Fe  Fe292  1  0.899037  0.935384  0.677960  1
  Fe  Fe293  1  0.848475  0.088527  0.694490  1
  Fe  Fe294  1  0.797479  0.241999  0.710787  1
  Fe  Fe295  1  0.231529  0.100650  0.675746  1
  Fe  Fe296  1  0.184563  0.255793  0.694131  1
  Fe  Fe297  1  0.128124  0.406946  0.710541  1
  Fe  Fe298  1  0.565186  0.769088  0.678018  1
  Fe  Fe299  1  0.513019  0.922390  0.694608  1
  Fe  Fe300  1  0.463610  0.075967  0.710637  1
  Fe  Fe301  1  0.847192  0.588146  0.694805  1
  Fe  Fe302  1  0.793900  0.740838  0.710312  1
  Fe  Fe303  1  0.231638  0.601862  0.678172  1
  Fe  Fe304  1  0.180541  0.755183  0.694527  1
  Fe  Fe305  1  0.128103  0.907925  0.710227  1
  Fe  Fe306  1  0.460484  0.574049  0.710408  1
  Fe  Fe307  1  0.579606  0.312115  0.726763  1
  Fe  Fe308  1  0.241188  0.142615  0.725733  1
  Fe  Fe309  1  0.349565  0.339826  0.694578  1
  Fe  Fe310  1  0.731803  0.852341  0.678104  1
  Fe  Fe311  1  0.681594  0.004995  0.694483  1
  Fe  Fe312  1  0.630246  0.159389  0.710853  1
  Fe  Fe313  1  0.065239  0.018675  0.677893  1
  Fe  Fe314  1  0.018284  0.170798  0.694714  1
  Fe  Fe315  1  0.966645  0.321440  0.710831  1
  Fe  Fe316  1  0.398413  0.685564  0.678071  1
  Fe  Fe317  1  0.347112  0.838844  0.694495  1
  Fe  Fe318  1  0.292339  0.994473  0.710306  1
  Fe  Fe319  1  0.679328  0.506756  0.694167  1
  Fe  Fe320  1  0.626745  0.657755  0.710236  1
  Fe  Fe321  1  0.064442  0.518141  0.678204  1
  Fe  Fe322  1  0.013723  0.671721  0.694570  1
  Fe  Fe323  1  0.960913  0.824247  0.710272  1
  Fe  Fe324  1  0.295268  0.489963  0.710386  1
