# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.33629338
_cell_length_b   10.32733363
_cell_length_c   45.77291624
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe180
_cell_volume   4649.04747072
_cell_formula_units_Z   180
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  0.778362  0.115983  0.281550  1
  Fe  Fe2  1  0.114837  0.779509  0.281551  1
  Fe  Fe3  1  0.031086  0.032177  0.309628  1
  Fe  Fe4  1  0.411123  0.071507  0.295999  1
  Fe  Fe5  1  0.742629  0.743763  0.296094  1
  Fe  Fe6  1  0.070414  0.412250  0.295992  1
  Fe  Fe7  1  0.450293  0.451467  0.280934  1
  Fe  Fe8  1  0.362790  0.697277  0.309711  1
  Fe  Fe9  1  0.696163  0.363883  0.309709  1
  Fe  Fe10  1  0.510161  0.842561  0.317426  1
  Fe  Fe11  1  0.841494  0.511228  0.317421  1
  Fe  Fe12  1  0.887464  0.888538  0.303855  1
  Fe  Fe13  1  0.262047  0.928437  0.288487  1
  Fe  Fe14  1  0.596709  0.597867  0.288877  1
  Fe  Fe15  1  0.927276  0.263211  0.288487  1
  Fe  Fe16  1  0.301140  0.302295  0.274374  1
  Fe  Fe17  1  0.222861  0.547959  0.303115  1
  Fe  Fe18  1  0.546859  0.223935  0.303106  1
  Fe  Fe19  1  0.658430  0.993782  0.323715  1
  Fe  Fe20  1  0.992737  0.659463  0.323717  1
  Fe  Fe21  1  0.914993  0.915941  0.355984  1
  Fe  Fe22  1  0.287057  0.956359  0.340553  1
  Fe  Fe23  1  0.621097  0.622080  0.341039  1
  Fe  Fe24  1  0.955361  0.288064  0.340552  1
  Fe  Fe25  1  0.326042  0.327048  0.326310  1
  Fe  Fe26  1  0.247859  0.582217  0.355809  1
  Fe  Fe27  1  0.581264  0.248808  0.355803  1
  Fe  Fe28  1  0.394479  0.729578  0.363101  1
  Fe  Fe29  1  0.728642  0.395409  0.363100  1
  Fe  Fe30  1  0.768406  0.769379  0.348172  1
  Fe  Fe31  1  0.140535  0.808041  0.333334  1
  Fe  Fe32  1  0.474346  0.475374  0.333380  1
  Fe  Fe33  1  0.807027  0.141558  0.333334  1
  Fe  Fe34  1  0.179351  0.180431  0.315729  1
  Fe  Fe35  1  0.100070  0.436365  0.348261  1
  Fe  Fe36  1  0.435403  0.101027  0.348265  1
  Fe  Fe37  1  0.542316  0.875924  0.370574  1
  Fe  Fe38  1  0.875022  0.543218  0.370571  1
  Fe  Fe39  1  0.797304  0.798130  0.401235  1
  Fe  Fe40  1  0.169514  0.837397  0.386199  1
  Fe  Fe41  1  0.503267  0.504135  0.386268  1
  Fe  Fe42  1  0.836529  0.170384  0.386199  1
  Fe  Fe43  1  0.208629  0.209541  0.370282  1
  Fe  Fe44  1  0.130153  0.464919  0.401257  1
  Fe  Fe45  1  0.464098  0.130975  0.401258  1
  Fe  Fe46  1  0.277443  0.611706  0.408871  1
  Fe  Fe47  1  0.610900  0.278246  0.408868  1
  Fe  Fe48  1  0.650307  0.651146  0.393824  1
  Fe  Fe49  1  0.022156  0.689848  0.377978  1
  Fe  Fe50  1  0.355996  0.356877  0.378856  1
  Fe  Fe51  1  0.688962  0.023047  0.377977  1
  Fe  Fe52  1  0.061863  0.062798  0.362966  1
  Fe  Fe53  1  0.983551  0.317676  0.393606  1
  Fe  Fe54  1  0.316828  0.984398  0.393606  1
  Fe  Fe55  1  0.424474  0.758775  0.416376  1
  Fe  Fe56  1  0.757991  0.425256  0.416376  1
  Fe  Fe57  1  0.679617  0.680315  0.446872  1
  Fe  Fe58  1  0.051891  0.719381  0.431469  1
  Fe  Fe59  1  0.385435  0.386175  0.431761  1
  Fe  Fe60  1  0.718640  0.052633  0.431468  1
  Fe  Fe61  1  0.091275  0.092061  0.416299  1
  Fe  Fe62  1  0.012891  0.346911  0.446763  1
  Fe  Fe63  1  0.346209  0.013592  0.446763  1
  Fe  Fe64  1  0.159781  0.494025  0.454382  1
  Fe  Fe65  1  0.493346  0.160460  0.454383  1
  Fe  Fe66  1  0.532576  0.533297  0.439297  1
  Fe  Fe67  1  0.904806  0.572439  0.423911  1
  Fe  Fe68  1  0.238255  0.239019  0.423831  1
  Fe  Fe69  1  0.571679  0.905567  0.423912  1
  Fe  Fe70  1  0.944231  0.945035  0.408898  1
  Fe  Fe71  1  0.865866  0.199798  0.439247  1
  Fe  Fe72  1  0.199076  0.866588  0.439247  1
  Fe  Fe73  1  0.306935  0.641008  0.461991  1
  Fe  Fe74  1  0.640348  0.307593  0.461990  1
  Fe  Fe75  1  0.561976  0.562554  0.492399  1
  Fe  Fe76  1  0.934381  0.601759  0.477156  1
  Fe  Fe77  1  0.267764  0.268382  0.477116  1
  Fe  Fe78  1  0.601142  0.934998  0.477156  1
  Fe  Fe79  1  0.973671  0.974329  0.462009  1
  Fe  Fe80  1  0.895314  0.229102  0.492376  1
  Fe  Fe81  1  0.228524  0.895892  0.492376  1
  Fe  Fe82  1  0.042304  0.376197  0.499937  1
  Fe  Fe83  1  0.375640  0.042861  0.499937  1
  Fe  Fe84  1  0.414867  0.415463  0.484819  1
  Fe  Fe85  1  0.787441  0.454648  0.469583  1
  Fe  Fe86  1  0.120732  0.121372  0.469537  1
  Fe  Fe87  1  0.454010  0.788080  0.469583  1
  Fe  Fe88  1  0.826636  0.827316  0.454388  1
  Fe  Fe89  1  0.748183  0.082037  0.484730  1
  Fe  Fe90  1  0.081440  0.748780  0.484730  1
  Fe  Fe91  1  0.189274  0.523272  0.507531  1
  Fe  Fe92  1  0.522737  0.189809  0.507531  1
  Fe  Fe93  1  0.444317  0.444770  0.537935  1
  Fe  Fe94  1  0.816928  0.483991  0.522790  1
  Fe  Fe95  1  0.150210  0.150706  0.522747  1
  Fe  Fe96  1  0.483497  0.817422  0.522789  1
  Fe  Fe97  1  0.856064  0.856598  0.507559  1
  Fe  Fe98  1  0.777671  0.111372  0.537924  1
  Fe  Fe99  1  0.110920  0.778125  0.537925  1
  Fe  Fe100  1  0.924810  0.258352  0.545527  1
  Fe  Fe101  1  0.257919  0.925243  0.545526  1
  Fe  Fe102  1  0.297247  0.297721  0.530329  1
  Fe  Fe103  1  0.669803  0.336904  0.515112  1
  Fe  Fe104  1  0.003148  0.003663  0.515198  1
  Fe  Fe105  1  0.336390  0.670318  0.515113  1
  Fe  Fe106  1  0.709023  0.709578  0.500015  1
  Fe  Fe107  1  0.630629  0.964337  0.530380  1
  Fe  Fe108  1  0.963865  0.631102  0.530380  1
  Fe  Fe109  1  0.071714  0.405481  0.553094  1
  Fe  Fe110  1  0.405068  0.072126  0.553094  1
  Fe  Fe111  1  0.326753  0.327083  0.583542  1
  Fe  Fe112  1  0.699255  0.366191  0.568193  1
  Fe  Fe113  1  0.032687  0.033056  0.568468  1
  Fe  Fe114  1  0.365819  0.699626  0.568193  1
  Fe  Fe115  1  0.738452  0.738861  0.553201  1
  Fe  Fe116  1  0.660158  0.993630  0.583635  1
  Fe  Fe117  1  0.993304  0.660488  0.583635  1
  Fe  Fe118  1  0.807165  0.140655  0.591081  1
  Fe  Fe119  1  0.140349  0.807474  0.591084  1
  Fe  Fe120  1  0.179736  0.180089  0.575965  1
  Fe  Fe121  1  0.552148  0.219069  0.560660  1
  Fe  Fe122  1  0.885512  0.885901  0.560716  1
  Fe  Fe123  1  0.218679  0.552539  0.560660  1
  Fe  Fe124  1  0.591426  0.591860  0.545521  1
  Fe  Fe125  1  0.512969  0.846868  0.576059  1
  Fe  Fe126  1  0.846518  0.513320  0.576060  1
  Fe  Fe127  1  0.954398  0.287425  0.598656  1
  Fe  Fe128  1  0.287137  0.954686  0.598654  1
  Fe  Fe129  1  0.209345  0.209556  0.629244  1
  Fe  Fe130  1  0.581600  0.248113  0.613722  1
  Fe  Fe131  1  0.914955  0.915199  0.613806  1
  Fe  Fe132  1  0.247867  0.581843  0.613722  1
  Fe  Fe133  1  0.620917  0.621208  0.598603  1
  Fe  Fe134  1  0.542453  0.876604  0.629571  1
  Fe  Fe135  1  0.876399  0.542659  0.629574  1
  Fe  Fe136  1  0.689948  0.022607  0.637004  1
  Fe  Fe137  1  0.022429  0.690132  0.637004  1
  Fe  Fe138  1  0.062356  0.062574  0.621976  1
  Fe  Fe139  1  0.434437  0.101297  0.606196  1
  Fe  Fe140  1  0.767839  0.768102  0.606408  1
  Fe  Fe141  1  0.101026  0.434707  0.606196  1
  Fe  Fe142  1  0.473794  0.474101  0.591084  1
  Fe  Fe143  1  0.395239  0.728962  0.621154  1
  Fe  Fe144  1  0.728738  0.395467  0.621153  1
  Fe  Fe145  1  0.836550  0.169987  0.644172  1
  Fe  Fe146  1  0.169830  0.836712  0.644178  1
  Fe  Fe147  1  0.091997  0.092053  0.676274  1
  Fe  Fe148  1  0.464344  0.129513  0.659111  1
  Fe  Fe149  1  0.796746  0.796857  0.659608  1
  Fe  Fe150  1  0.129381  0.464468  0.659112  1
  Fe  Fe151  1  0.503577  0.503732  0.644292  1
  Fe  Fe152  1  0.425513  0.757616  0.673858  1
  Fe  Fe153  1  0.757534  0.425605  0.673857  1
  Fe  Fe154  1  0.571054  0.907320  0.683962  1
  Fe  Fe155  1  0.907268  0.571105  0.683968  1
  Fe  Fe156  1  0.944256  0.944353  0.666693  1
  Fe  Fe157  1  0.315728  0.984312  0.651665  1
  Fe  Fe158  1  0.650580  0.650739  0.651492  1
  Fe  Fe159  1  0.984169  0.315867  0.651668  1
  Fe  Fe160  1  0.356506  0.356687  0.636826  1
  Fe  Fe161  1  0.277169  0.610347  0.666618  1
  Fe  Fe162  1  0.610265  0.277260  0.666618  1
  Fe  Fe163  1  0.721075  0.054479  0.690326  1
  Fe  Fe164  1  0.054475  0.721102  0.690327  1
  Fe  Fe165  1  0.972459  0.972417  0.718324  1
  Fe  Fe166  1  0.338848  0.014155  0.703871  1
  Fe  Fe167  1  0.678844  0.678865  0.703742  1
  Fe  Fe168  1  0.014134  0.338835  0.703877  1
  Fe  Fe169  1  0.389334  0.389337  0.690215  1
  Fe  Fe170  1  0.303555  0.633558  0.718887  1
  Fe  Fe171  1  0.633622  0.303488  0.718887  1
  Fe  Fe172  1  0.449356  0.784933  0.725764  1
  Fe  Fe173  1  0.784973  0.449303  0.725764  1
  Fe  Fe174  1  0.824367  0.824316  0.711640  1
  Fe  Fe175  1  0.203821  0.861244  0.696860  1
  Fe  Fe176  1  0.535282  0.535284  0.697702  1
  Fe  Fe177  1  0.861215  0.203825  0.696852  1
  Fe  Fe178  1  0.242805  0.242865  0.682183  1
  Fe  Fe179  1  0.156275  0.487918  0.711248  1
  Fe  Fe180  1  0.487963  0.156232  0.711248  1
