# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.51336595
_cell_length_b   11.50356565
_cell_length_c   49.81327890
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6564.43740221
_cell_formula_units_Z   252
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  0.062760  0.397300  0.320552  1
  Fe  Fe2  1  0.396093  0.063966  0.320552  1
  Fe  Fe3  1  0.456010  0.457303  0.277315  1
  Fe  Fe4  1  0.729426  0.730633  0.320552  1
  Fe  Fe5  1  0.789344  0.123970  0.277315  1
  Fe  Fe6  1  0.758910  0.426658  0.297728  1
  Fe  Fe7  1  0.122677  0.790637  0.277315  1
  Fe  Fe8  1  0.092243  0.093325  0.297728  1
  Fe  Fe9  1  0.425577  0.759992  0.297728  1
  Fe  Fe10  1  0.925577  0.259992  0.297728  1
  Fe  Fe11  1  0.258910  0.926658  0.297728  1
  Fe  Fe12  1  0.229426  0.230633  0.320552  1
  Fe  Fe13  1  0.592243  0.593325  0.297728  1
  Fe  Fe14  1  0.562760  0.897300  0.320552  1
  Fe  Fe15  1  0.622677  0.290637  0.277315  1
  Fe  Fe16  1  0.896093  0.563966  0.320552  1
  Fe  Fe17  1  0.956010  0.957303  0.277315  1
  Fe  Fe18  1  0.289344  0.623970  0.277315  1
  Fe  Fe19  1  0.122677  0.290637  0.277315  1
  Fe  Fe20  1  0.456010  0.957303  0.277315  1
  Fe  Fe21  1  0.425577  0.259992  0.297728  1
  Fe  Fe22  1  0.789344  0.623970  0.277315  1
  Fe  Fe23  1  0.758910  0.926658  0.297728  1
  Fe  Fe24  1  0.729426  0.230633  0.320552  1
  Fe  Fe25  1  0.092243  0.593325  0.297728  1
  Fe  Fe26  1  0.062760  0.897300  0.320552  1
  Fe  Fe27  1  0.396093  0.563966  0.320552  1
  Fe  Fe28  1  0.956010  0.457303  0.277315  1
  Fe  Fe29  1  0.289344  0.123970  0.277315  1
  Fe  Fe30  1  0.258910  0.426658  0.297728  1
  Fe  Fe31  1  0.622677  0.790637  0.277315  1
  Fe  Fe32  1  0.592243  0.093325  0.297728  1
  Fe  Fe33  1  0.562760  0.397300  0.320552  1
  Fe  Fe34  1  0.925577  0.759992  0.297728  1
  Fe  Fe35  1  0.896093  0.063966  0.320552  1
  Fe  Fe36  1  0.229426  0.730633  0.320552  1
  Fe  Fe37  1  0.971901  0.306219  0.386784  1
  Fe  Fe38  1  0.305235  0.972886  0.386784  1
  Fe  Fe39  1  0.365744  0.366798  0.342043  1
  Fe  Fe40  1  0.638568  0.639552  0.386784  1
  Fe  Fe41  1  0.699077  0.033465  0.342043  1
  Fe  Fe42  1  0.668996  0.336762  0.364737  1
  Fe  Fe43  1  0.032411  0.700132  0.342043  1
  Fe  Fe44  1  0.002329  0.003429  0.364737  1
  Fe  Fe45  1  0.335663  0.670095  0.364737  1
  Fe  Fe46  1  0.835663  0.170095  0.364737  1
  Fe  Fe47  1  0.168996  0.836762  0.364737  1
  Fe  Fe48  1  0.138568  0.139552  0.386784  1
  Fe  Fe49  1  0.502329  0.503429  0.364737  1
  Fe  Fe50  1  0.471901  0.806219  0.386784  1
  Fe  Fe51  1  0.532411  0.200132  0.342043  1
  Fe  Fe52  1  0.805235  0.472886  0.386784  1
  Fe  Fe53  1  0.865744  0.866798  0.342043  1
  Fe  Fe54  1  0.199077  0.533465  0.342043  1
  Fe  Fe55  1  0.032411  0.200132  0.342043  1
  Fe  Fe56  1  0.365744  0.866798  0.342043  1
  Fe  Fe57  1  0.335663  0.170095  0.364737  1
  Fe  Fe58  1  0.699077  0.533465  0.342043  1
  Fe  Fe59  1  0.668996  0.836762  0.364737  1
  Fe  Fe60  1  0.638568  0.139552  0.386784  1
  Fe  Fe61  1  0.002329  0.503429  0.364737  1
  Fe  Fe62  1  0.971901  0.806219  0.386784  1
  Fe  Fe63  1  0.305235  0.472886  0.386784  1
  Fe  Fe64  1  0.865744  0.366798  0.342043  1
  Fe  Fe65  1  0.199077  0.033465  0.342043  1
  Fe  Fe66  1  0.168996  0.336762  0.364737  1
  Fe  Fe67  1  0.532411  0.700132  0.342043  1
  Fe  Fe68  1  0.502329  0.003429  0.364737  1
  Fe  Fe69  1  0.471901  0.306219  0.386784  1
  Fe  Fe70  1  0.835663  0.670095  0.364737  1
  Fe  Fe71  1  0.805235  0.972886  0.386784  1
  Fe  Fe72  1  0.138568  0.639552  0.386784  1
  Fe  Fe73  1  0.880977  0.215147  0.453696  1
  Fe  Fe74  1  0.214310  0.881813  0.453696  1
  Fe  Fe75  1  0.274984  0.275950  0.409179  1
  Fe  Fe76  1  0.547644  0.548480  0.453696  1
  Fe  Fe77  1  0.608318  0.942617  0.409179  1
  Fe  Fe78  1  0.577956  0.245505  0.431390  1
  Fe  Fe79  1  0.941651  0.609283  0.409179  1
  Fe  Fe80  1  0.911289  0.912172  0.431390  1
  Fe  Fe81  1  0.244623  0.578838  0.431390  1
  Fe  Fe82  1  0.744623  0.078838  0.431390  1
  Fe  Fe83  1  0.077956  0.745505  0.431390  1
  Fe  Fe84  1  0.047644  0.048480  0.453696  1
  Fe  Fe85  1  0.411289  0.412172  0.431390  1
  Fe  Fe86  1  0.380977  0.715147  0.453696  1
  Fe  Fe87  1  0.441651  0.109283  0.409179  1
  Fe  Fe88  1  0.714310  0.381813  0.453696  1
  Fe  Fe89  1  0.774984  0.775950  0.409179  1
  Fe  Fe90  1  0.108318  0.442617  0.409179  1
  Fe  Fe91  1  0.941651  0.109283  0.409179  1
  Fe  Fe92  1  0.274984  0.775950  0.409179  1
  Fe  Fe93  1  0.244623  0.078838  0.431390  1
  Fe  Fe94  1  0.608318  0.442617  0.409179  1
  Fe  Fe95  1  0.577956  0.745505  0.431390  1
  Fe  Fe96  1  0.547644  0.048480  0.453696  1
  Fe  Fe97  1  0.911289  0.412172  0.431390  1
  Fe  Fe98  1  0.880977  0.715147  0.453696  1
  Fe  Fe99  1  0.214310  0.381813  0.453696  1
  Fe  Fe100  1  0.774984  0.275950  0.409179  1
  Fe  Fe101  1  0.108318  0.942617  0.409179  1
  Fe  Fe102  1  0.077956  0.245505  0.431390  1
  Fe  Fe103  1  0.441651  0.609283  0.409179  1
  Fe  Fe104  1  0.411289  0.912172  0.431390  1
  Fe  Fe105  1  0.380977  0.215147  0.453696  1
  Fe  Fe106  1  0.744623  0.578838  0.431390  1
  Fe  Fe107  1  0.714310  0.881813  0.453696  1
  Fe  Fe108  1  0.047644  0.548480  0.453696  1
  Fe  Fe109  1  0.789981  0.123968  0.520512  1
  Fe  Fe110  1  0.123314  0.790635  0.520512  1
  Fe  Fe111  1  0.183972  0.184741  0.475955  1
  Fe  Fe112  1  0.456647  0.457301  0.520512  1
  Fe  Fe113  1  0.517305  0.851408  0.475955  1
  Fe  Fe114  1  0.486976  0.154355  0.498233  1
  Fe  Fe115  1  0.850638  0.518074  0.475955  1
  Fe  Fe116  1  0.820309  0.821021  0.498233  1
  Fe  Fe117  1  0.153643  0.487688  0.498233  1
  Fe  Fe118  1  0.653643  0.987688  0.498233  1
  Fe  Fe119  1  0.986976  0.654355  0.498233  1
  Fe  Fe120  1  0.956647  0.957301  0.520512  1
  Fe  Fe121  1  0.320309  0.321021  0.498233  1
  Fe  Fe122  1  0.289981  0.623968  0.520512  1
  Fe  Fe123  1  0.350638  0.018074  0.475955  1
  Fe  Fe124  1  0.623314  0.290635  0.520512  1
  Fe  Fe125  1  0.683972  0.684741  0.475955  1
  Fe  Fe126  1  0.017305  0.351408  0.475955  1
  Fe  Fe127  1  0.850638  0.018074  0.475955  1
  Fe  Fe128  1  0.183972  0.684741  0.475955  1
  Fe  Fe129  1  0.153643  0.987688  0.498233  1
  Fe  Fe130  1  0.517305  0.351408  0.475955  1
  Fe  Fe131  1  0.486976  0.654355  0.498233  1
  Fe  Fe132  1  0.456647  0.957301  0.520512  1
  Fe  Fe133  1  0.820309  0.321021  0.498233  1
  Fe  Fe134  1  0.789981  0.623968  0.520512  1
  Fe  Fe135  1  0.123314  0.290635  0.520512  1
  Fe  Fe136  1  0.683972  0.184741  0.475955  1
  Fe  Fe137  1  0.017305  0.851408  0.475955  1
  Fe  Fe138  1  0.986976  0.154355  0.498233  1
  Fe  Fe139  1  0.350638  0.518074  0.475955  1
  Fe  Fe140  1  0.320309  0.821021  0.498233  1
  Fe  Fe141  1  0.289981  0.123968  0.520512  1
  Fe  Fe142  1  0.653643  0.487688  0.498233  1
  Fe  Fe143  1  0.623314  0.790635  0.520512  1
  Fe  Fe144  1  0.956647  0.457301  0.520512  1
  Fe  Fe145  1  0.698968  0.032759  0.587288  1
  Fe  Fe146  1  0.032301  0.699426  0.587288  1
  Fe  Fe147  1  0.092975  0.093563  0.542771  1
  Fe  Fe148  1  0.365634  0.366092  0.587288  1
  Fe  Fe149  1  0.426309  0.760229  0.542771  1
  Fe  Fe150  1  0.395996  0.063204  0.565077  1
  Fe  Fe151  1  0.759642  0.426896  0.542771  1
  Fe  Fe152  1  0.729329  0.729871  0.565077  1
  Fe  Fe153  1  0.062663  0.396537  0.565077  1
  Fe  Fe154  1  0.562663  0.896537  0.565077  1
  Fe  Fe155  1  0.895996  0.563204  0.565077  1
  Fe  Fe156  1  0.865634  0.866092  0.587288  1
  Fe  Fe157  1  0.229329  0.229871  0.565077  1
  Fe  Fe158  1  0.198968  0.532759  0.587288  1
  Fe  Fe159  1  0.259642  0.926896  0.542771  1
  Fe  Fe160  1  0.532301  0.199426  0.587288  1
  Fe  Fe161  1  0.592975  0.593563  0.542771  1
  Fe  Fe162  1  0.926309  0.260229  0.542771  1
  Fe  Fe163  1  0.759642  0.926896  0.542771  1
  Fe  Fe164  1  0.092975  0.593563  0.542771  1
  Fe  Fe165  1  0.062663  0.896537  0.565077  1
  Fe  Fe166  1  0.426309  0.260229  0.542771  1
  Fe  Fe167  1  0.395996  0.563204  0.565077  1
  Fe  Fe168  1  0.365634  0.866092  0.587288  1
  Fe  Fe169  1  0.729329  0.229871  0.565077  1
  Fe  Fe170  1  0.698968  0.532759  0.587288  1
  Fe  Fe171  1  0.032301  0.199426  0.587288  1
  Fe  Fe172  1  0.592975  0.093563  0.542771  1
  Fe  Fe173  1  0.926309  0.760229  0.542771  1
  Fe  Fe174  1  0.895996  0.063204  0.565077  1
  Fe  Fe175  1  0.259642  0.426896  0.542771  1
  Fe  Fe176  1  0.229329  0.729871  0.565077  1
  Fe  Fe177  1  0.198968  0.032759  0.587288  1
  Fe  Fe178  1  0.562663  0.396537  0.565077  1
  Fe  Fe179  1  0.532301  0.699426  0.587288  1
  Fe  Fe180  1  0.865634  0.366092  0.587288  1
  Fe  Fe181  1  0.608208  0.941911  0.654424  1
  Fe  Fe182  1  0.941542  0.608577  0.654424  1
  Fe  Fe183  1  1.002051  1.002490  0.609683  1
  Fe  Fe184  1  0.274875  0.275244  0.654424  1
  Fe  Fe185  1  0.335384  0.669157  0.609683  1
  Fe  Fe186  1  0.304956  0.971947  0.631729  1
  Fe  Fe187  1  0.668718  0.335823  0.609683  1
  Fe  Fe188  1  0.638290  0.638614  0.631729  1
  Fe  Fe189  1  0.971623  0.305280  0.631729  1
  Fe  Fe190  1  0.471623  0.805280  0.631729  1
  Fe  Fe191  1  0.804956  0.471947  0.631729  1
  Fe  Fe192  1  0.774875  0.775244  0.654424  1
  Fe  Fe193  1  0.138290  0.138614  0.631729  1
  Fe  Fe194  1  0.108208  0.441911  0.654424  1
  Fe  Fe195  1  0.168718  0.835823  0.609683  1
  Fe  Fe196  1  0.441542  0.108577  0.654424  1
  Fe  Fe197  1  0.502051  0.502490  0.609683  1
  Fe  Fe198  1  0.835384  0.169157  0.609683  1
  Fe  Fe199  1  0.668718  0.835823  0.609683  1
  Fe  Fe200  1  1.002051  0.502490  0.609683  1
  Fe  Fe201  1  0.971623  0.805280  0.631729  1
  Fe  Fe202  1  0.335384  0.169157  0.609683  1
  Fe  Fe203  1  0.304956  0.471947  0.631729  1
  Fe  Fe204  1  0.274875  0.775244  0.654424  1
  Fe  Fe205  1  0.638290  0.138614  0.631729  1
  Fe  Fe206  1  0.608208  0.441911  0.654424  1
  Fe  Fe207  1  0.941542  0.108577  0.654424  1
  Fe  Fe208  1  0.502051  1.002490  0.609683  1
  Fe  Fe209  1  0.835384  0.669157  0.609683  1
  Fe  Fe210  1  0.804956  0.971947  0.631729  1
  Fe  Fe211  1  0.168718  0.335823  0.609683  1
  Fe  Fe212  1  0.138290  0.638614  0.631729  1
  Fe  Fe213  1  0.108208  0.941911  0.654424  1
  Fe  Fe214  1  0.471623  0.305280  0.631729  1
  Fe  Fe215  1  0.441542  0.608577  0.654424  1
  Fe  Fe216  1  0.774875  0.275244  0.654424  1
  Fe  Fe217  1  0.517942  0.851406  0.719152  1
  Fe  Fe218  1  0.851275  0.518073  0.719152  1
  Fe  Fe219  1  0.911193  0.911409  0.675915  1
  Fe  Fe220  1  0.184609  0.184739  0.719152  1
  Fe  Fe221  1  0.244526  0.578076  0.675915  1
  Fe  Fe222  1  0.215042  0.882051  0.698739  1
  Fe  Fe223  1  0.577859  0.244743  0.675915  1
  Fe  Fe224  1  0.548375  0.548718  0.698739  1
  Fe  Fe225  1  0.881709  0.215384  0.698739  1
  Fe  Fe226  1  0.381709  0.715384  0.698739  1
  Fe  Fe227  1  0.715042  0.382051  0.698739  1
  Fe  Fe228  1  0.684609  0.684739  0.719152  1
  Fe  Fe229  1  0.048375  0.048718  0.698739  1
  Fe  Fe230  1  0.017942  0.351406  0.719152  1
  Fe  Fe231  1  0.077859  0.744743  0.675915  1
  Fe  Fe232  1  0.351275  0.018073  0.719152  1
  Fe  Fe233  1  0.411193  0.411409  0.675915  1
  Fe  Fe234  1  0.744526  0.078076  0.675915  1
  Fe  Fe235  1  0.577859  0.744743  0.675915  1
  Fe  Fe236  1  0.911193  0.411409  0.675915  1
  Fe  Fe237  1  0.881709  0.715384  0.698739  1
  Fe  Fe238  1  0.244526  0.078076  0.675915  1
  Fe  Fe239  1  0.215042  0.382051  0.698739  1
  Fe  Fe240  1  0.184609  0.684739  0.719152  1
  Fe  Fe241  1  0.548375  0.048718  0.698739  1
  Fe  Fe242  1  0.517942  0.351406  0.719152  1
  Fe  Fe243  1  0.851275  0.018073  0.719152  1
  Fe  Fe244  1  0.411193  0.911409  0.675915  1
  Fe  Fe245  1  0.744526  0.578076  0.675915  1
  Fe  Fe246  1  0.715042  0.882051  0.698739  1
  Fe  Fe247  1  0.077859  0.244743  0.675915  1
  Fe  Fe248  1  0.048375  0.548718  0.698739  1
  Fe  Fe249  1  0.017942  0.851406  0.719152  1
  Fe  Fe250  1  0.381709  0.215384  0.698739  1
  Fe  Fe251  1  0.351275  0.518073  0.719152  1
  Fe  Fe252  1  0.684609  0.184739  0.719152  1
