# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22175920
_cell_length_b   9.77639554
_cell_length_c   46.74044586
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.88786566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe168
_cell_volume   4643.13075492
_cell_formula_units_Z   168
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  0.238785  0.065062  0.290176  1
  Fe  Fe2  1  0.591105  0.099295  0.283659  1
  Fe  Fe3  1  0.848704  0.042174  0.300485  1
  Fe  Fe4  1  0.238785  0.565062  0.290176  1
  Fe  Fe5  1  0.591105  0.599295  0.283659  1
  Fe  Fe6  1  0.848704  0.542174  0.300485  1
  Fe  Fe7  1  0.314083  0.288255  0.301449  1
  Fe  Fe8  1  0.669129  0.309130  0.293300  1
  Fe  Fe9  1  0.067192  0.332396  0.283649  1
  Fe  Fe10  1  0.314083  0.788255  0.301449  1
  Fe  Fe11  1  0.669129  0.809130  0.293300  1
  Fe  Fe12  1  0.067192  0.832396  0.283649  1
  Fe  Fe13  1  0.082239  1.000984  0.322352  1
  Fe  Fe14  1  0.454035  0.009012  0.313526  1
  Fe  Fe15  1  0.693303  0.974333  0.333629  1
  Fe  Fe16  1  0.082239  0.500984  0.322352  1
  Fe  Fe17  1  0.454035  0.509012  0.313526  1
  Fe  Fe18  1  0.693303  0.474333  0.333629  1
  Fe  Fe19  1  0.136794  0.225505  0.334307  1
  Fe  Fe20  1  0.517290  0.240269  0.328817  1
  Fe  Fe21  1  0.902803  0.265247  0.312661  1
  Fe  Fe22  1  0.136794  0.725505  0.334307  1
  Fe  Fe23  1  0.517290  0.740269  0.328817  1
  Fe  Fe24  1  0.902803  0.765247  0.312661  1
  Fe  Fe25  1  0.920946  0.935047  0.353661  1
  Fe  Fe26  1  0.300946  0.954649  0.344967  1
  Fe  Fe27  1  0.533920  0.915920  0.366020  1
  Fe  Fe28  1  0.920946  0.435047  0.353661  1
  Fe  Fe29  1  0.300946  0.454649  0.344967  1
  Fe  Fe30  1  0.533920  0.415920  0.366020  1
  Fe  Fe31  1  0.972159  0.162087  0.365839  1
  Fe  Fe32  1  0.354752  0.179830  0.357109  1
  Fe  Fe33  1  0.745191  0.201146  0.346035  1
  Fe  Fe34  1  0.972159  0.662087  0.365839  1
  Fe  Fe35  1  0.354752  0.679830  0.357109  1
  Fe  Fe36  1  0.745191  0.701146  0.346035  1
  Fe  Fe37  1  0.761353  0.872757  0.385711  1
  Fe  Fe38  1  0.143220  0.894129  0.375382  1
  Fe  Fe39  1  0.371755  0.852889  0.396385  1
  Fe  Fe40  1  0.761353  0.372757  0.385711  1
  Fe  Fe41  1  0.143220  0.394129  0.375382  1
  Fe  Fe42  1  0.371755  0.352889  0.396385  1
  Fe  Fe43  1  0.810914  0.099583  0.397685  1
  Fe  Fe44  1  0.194547  0.120375  0.387804  1
  Fe  Fe45  1  0.584202  0.138843  0.378373  1
  Fe  Fe46  1  0.810914  0.599583  0.397685  1
  Fe  Fe47  1  0.194547  0.620375  0.387804  1
  Fe  Fe48  1  0.584202  0.638843  0.378373  1
  Fe  Fe49  1  0.598953  0.812479  0.417419  1
  Fe  Fe50  1  0.984432  0.832673  0.406549  1
  Fe  Fe51  1  0.209939  0.792403  0.427603  1
  Fe  Fe52  1  0.598953  0.312479  0.417419  1
  Fe  Fe53  1  0.984432  0.332673  0.406549  1
  Fe  Fe54  1  0.209939  0.292403  0.427603  1
  Fe  Fe55  1  0.648458  0.038460  0.429413  1
  Fe  Fe56  1  0.034403  0.059226  0.418730  1
  Fe  Fe57  1  0.420683  0.079289  0.408993  1
  Fe  Fe58  1  0.648458  0.538460  0.429413  1
  Fe  Fe59  1  0.034403  0.559226  0.418730  1
  Fe  Fe60  1  0.420683  0.579289  0.408993  1
  Fe  Fe61  1  0.436548  0.751675  0.448425  1
  Fe  Fe62  1  0.824030  0.771492  0.437940  1
  Fe  Fe63  1  0.048949  0.731136  0.458809  1
  Fe  Fe64  1  0.436548  0.251675  0.448425  1
  Fe  Fe65  1  0.824030  0.271492  0.437940  1
  Fe  Fe66  1  0.048949  0.231136  0.458809  1
  Fe  Fe67  1  0.485905  0.977951  0.460618  1
  Fe  Fe68  1  0.873480  0.998176  0.449978  1
  Fe  Fe69  1  0.259706  0.018252  0.439783  1
  Fe  Fe70  1  0.485905  0.477951  0.460618  1
  Fe  Fe71  1  0.873480  0.498176  0.449978  1
  Fe  Fe72  1  0.259706  0.518252  0.439783  1
  Fe  Fe73  1  0.274655  0.690623  0.479609  1
  Fe  Fe74  1  0.662361  0.710882  0.469252  1
  Fe  Fe75  1  0.887638  0.670261  0.490044  1
  Fe  Fe76  1  0.274655  0.190623  0.479609  1
  Fe  Fe77  1  0.662361  0.210882  0.469252  1
  Fe  Fe78  1  0.887638  0.170261  0.490044  1
  Fe  Fe79  1  0.324147  0.916949  0.491729  1
  Fe  Fe80  1  0.711822  0.937317  0.481282  1
  Fe  Fe81  1  0.098475  0.957594  0.470910  1
  Fe  Fe82  1  0.324147  0.416949  0.491729  1
  Fe  Fe83  1  0.711822  0.437317  0.481282  1
  Fe  Fe84  1  0.098475  0.457594  0.470910  1
  Fe  Fe85  1  0.112908  0.629750  0.510863  1
  Fe  Fe86  1  0.500582  0.650118  0.500416  1
  Fe  Fe87  1  0.726255  0.609473  0.521235  1
  Fe  Fe88  1  0.112908  0.129750  0.510863  1
  Fe  Fe89  1  0.500582  0.150118  0.500416  1
  Fe  Fe90  1  0.726255  0.109473  0.521235  1
  Fe  Fe91  1  0.162368  0.856185  0.522892  1
  Fe  Fe92  1  0.550075  0.876444  0.512536  1
  Fe  Fe93  1  0.937092  0.896806  0.502101  1
  Fe  Fe94  1  0.162368  0.356185  0.522892  1
  Fe  Fe95  1  0.550075  0.376444  0.512536  1
  Fe  Fe96  1  0.937092  0.396806  0.502101  1
  Fe  Fe97  1  0.951249  0.568890  0.542167  1
  Fe  Fe98  1  0.338825  0.589115  0.531527  1
  Fe  Fe99  1  0.565024  0.548815  0.552362  1
  Fe  Fe100  1  0.951249  0.068890  0.542167  1
  Fe  Fe101  1  0.338825  0.089115  0.531527  1
  Fe  Fe102  1  0.565024  0.048815  0.552362  1
  Fe  Fe103  1  1.000699  0.795575  0.554204  1
  Fe  Fe104  1  0.388181  0.815392  0.543720  1
  Fe  Fe105  1  0.775781  0.835931  0.533336  1
  Fe  Fe106  1  1.000699  0.295575  0.554204  1
  Fe  Fe107  1  0.388181  0.315392  0.543720  1
  Fe  Fe108  1  0.775781  0.335931  0.533336  1
  Fe  Fe109  1  0.790327  0.507841  0.573415  1
  Fe  Fe110  1  0.176271  0.528607  0.562732  1
  Fe  Fe111  1  0.404047  0.487778  0.583152  1
  Fe  Fe112  1  0.790327  0.007841  0.573415  1
  Fe  Fe113  1  0.176271  0.028607  0.562732  1
  Fe  Fe114  1  0.404047  0.987778  0.583152  1
  Fe  Fe115  1  0.840297  0.734394  0.585595  1
  Fe  Fe116  1  0.225776  0.754588  0.574726  1
  Fe  Fe117  1  0.614790  0.774664  0.564542  1
  Fe  Fe118  1  0.840297  0.234394  0.585595  1
  Fe  Fe119  1  0.225776  0.254588  0.574726  1
  Fe  Fe120  1  0.614790  0.274664  0.564542  1
  Fe  Fe121  1  0.630183  0.446692  0.604341  1
  Fe  Fe122  1  0.013815  0.467484  0.594459  1
  Fe  Fe123  1  0.240528  0.428223  0.613772  1
  Fe  Fe124  1  0.630183  0.946692  0.604341  1
  Fe  Fe125  1  0.013815  0.967484  0.594459  1
  Fe  Fe126  1  0.240528  0.928223  0.613772  1
  Fe  Fe127  1  0.681510  0.672938  0.616762  1
  Fe  Fe128  1  0.063376  0.694310  0.606434  1
  Fe  Fe129  1  0.452975  0.714178  0.595760  1
  Fe  Fe130  1  0.681510  0.172938  0.616762  1
  Fe  Fe131  1  0.063376  0.194310  0.606434  1
  Fe  Fe132  1  0.452975  0.214178  0.595760  1
  Fe  Fe133  1  0.469978  0.387237  0.635036  1
  Fe  Fe134  1  0.852571  0.404980  0.626305  1
  Fe  Fe135  1  0.079539  0.365921  0.646110  1
  Fe  Fe136  1  0.469978  0.887237  0.635036  1
  Fe  Fe137  1  0.852571  0.904980  0.626305  1
  Fe  Fe138  1  0.079539  0.865921  0.646110  1
  Fe  Fe139  1  0.523784  0.612417  0.647178  1
  Fe  Fe140  1  0.903784  0.632020  0.638484  1
  Fe  Fe141  1  0.290810  0.651146  0.626125  1
  Fe  Fe142  1  0.523784  0.112417  0.647178  1
  Fe  Fe143  1  0.903784  0.132020  0.638484  1
  Fe  Fe144  1  0.290810  0.151146  0.626125  1
  Fe  Fe145  1  0.307440  0.326798  0.663328  1
  Fe  Fe146  1  0.687935  0.341562  0.657837  1
  Fe  Fe147  1  0.921927  0.301820  0.679484  1
  Fe  Fe148  1  0.307440  0.826798  0.663328  1
  Fe  Fe149  1  0.687935  0.841562  0.657837  1
  Fe  Fe150  1  0.921927  0.801820  0.679484  1
  Fe  Fe151  1  0.370694  0.558055  0.678618  1
  Fe  Fe152  1  0.742491  0.566083  0.669793  1
  Fe  Fe153  1  0.131427  0.592734  0.658515  1
  Fe  Fe154  1  0.370694  0.058055  0.678618  1
  Fe  Fe155  1  0.742491  0.066083  0.669793  1
  Fe  Fe156  1  0.131427  0.092734  0.658515  1
  Fe  Fe157  1  0.155601  0.257936  0.698845  1
  Fe  Fe158  1  0.510646  0.278812  0.690696  1
  Fe  Fe159  1  0.757538  0.234671  0.708496  1
  Fe  Fe160  1  0.155601  0.757936  0.698845  1
  Fe  Fe161  1  0.510646  0.778812  0.690696  1
  Fe  Fe162  1  0.757538  0.734671  0.708496  1
  Fe  Fe163  1  0.233625  0.467772  0.708486  1
  Fe  Fe164  1  0.585945  0.502005  0.701969  1
  Fe  Fe165  1  0.976025  0.524893  0.691660  1
  Fe  Fe166  1  0.233625  0.967772  0.708486  1
  Fe  Fe167  1  0.585945  0.002005  0.701969  1
  Fe  Fe168  1  0.976025  0.024893  0.691660  1
