# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.62402543
_cell_length_b   17.07542256
_cell_length_c   16.67026511
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   67.58908947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe335
_cell_volume   4111.50996795
_cell_formula_units_Z   335
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  0.063651  0.047909  0.312977  1
  Fe  Fe2  1  0.063650  0.047910  0.562498  1
  Fe  Fe3  1  0.063651  0.047909  0.812020  1
  Fe  Fe4  1  0.922430  0.189328  0.062498  1
  Fe  Fe5  1  0.921223  0.190145  0.312072  1
  Fe  Fe6  1  0.920807  0.190847  0.562498  1
  Fe  Fe7  1  0.921223  0.190145  0.812924  1
  Fe  Fe8  1  0.778631  0.332928  0.062498  1
  Fe  Fe9  1  0.778165  0.333345  0.312355  1
  Fe  Fe10  1  0.778015  0.333478  0.562498  1
  Fe  Fe11  1  0.778165  0.333345  0.812641  1
  Fe  Fe12  1  0.635228  0.476298  0.062498  1
  Fe  Fe13  1  0.635136  0.476368  0.312434  1
  Fe  Fe14  1  0.635098  0.476399  0.562498  1
  Fe  Fe15  1  0.635136  0.476368  0.812562  1
  Fe  Fe16  1  0.492052  0.619473  0.062498  1
  Fe  Fe17  1  0.492121  0.619383  0.312434  1
  Fe  Fe18  1  0.492151  0.619345  0.562498  1
  Fe  Fe19  1  0.492121  0.619383  0.812562  1
  Fe  Fe20  1  0.348682  0.762875  0.062498  1
  Fe  Fe21  1  0.349094  0.762416  0.312356  1
  Fe  Fe22  1  0.349225  0.762269  0.562498  1
  Fe  Fe23  1  0.349094  0.762416  0.812640  1
  Fe  Fe24  1  0.205104  0.906658  0.062498  1
  Fe  Fe25  1  0.205868  0.905502  0.312076  1
  Fe  Fe26  1  0.206608  0.905049  0.562498  1
  Fe  Fe27  1  0.205868  0.905502  0.812920  1
  Fe  Fe28  1  0.228642  0.047732  0.062498  1
  Fe  Fe29  1  0.229637  0.048067  0.312072  1
  Fe  Fe30  1  0.230412  0.047822  0.562498  1
  Fe  Fe31  1  0.229637  0.048067  0.812924  1
  Fe  Fe32  1  0.087026  0.189324  0.062498  1
  Fe  Fe33  1  0.087552  0.190144  0.312073  1
  Fe  Fe34  1  0.087383  0.190847  0.562498  1
  Fe  Fe35  1  0.087552  0.190144  0.812923  1
  Fe  Fe36  1  0.944828  0.333119  0.062498  1
  Fe  Fe37  1  0.944702  0.333413  0.312427  1
  Fe  Fe38  1  0.944673  0.333480  0.562498  1
  Fe  Fe39  1  0.944702  0.333413  0.812569  1
  Fe  Fe40  1  0.801852  0.476311  0.062498  1
  Fe  Fe41  1  0.801807  0.476372  0.312461  1
  Fe  Fe42  1  0.801791  0.476383  0.562498  1
  Fe  Fe43  1  0.801807  0.476372  0.812535  1
  Fe  Fe44  1  0.658873  0.619318  0.062498  1
  Fe  Fe45  1  0.658872  0.619315  0.312475  1
  Fe  Fe46  1  0.658870  0.619313  0.562498  1
  Fe  Fe47  1  0.658872  0.619315  0.812521  1
  Fe  Fe48  1  0.515856  0.762299  0.062498  1
  Fe  Fe49  1  0.515921  0.762251  0.312463  1
  Fe  Fe50  1  0.515934  0.762236  0.562498  1
  Fe  Fe51  1  0.515921  0.762251  0.812533  1
  Fe  Fe52  1  0.372630  0.905308  0.062498  1
  Fe  Fe53  1  0.372954  0.905158  0.312429  1
  Fe  Fe54  1  0.373030  0.905124  0.562498  1
  Fe  Fe55  1  0.372954  0.905158  0.812567  1
  Fe  Fe56  1  0.396251  0.047897  0.062498  1
  Fe  Fe57  1  0.396718  0.047940  0.312346  1
  Fe  Fe58  1  0.396864  0.047956  0.562498  1
  Fe  Fe59  1  0.396718  0.047940  0.812650  1
  Fe  Fe60  1  0.253724  0.190432  0.062498  1
  Fe  Fe61  1  0.253933  0.190592  0.312267  1
  Fe  Fe62  1  0.254049  0.190682  0.562498  1
  Fe  Fe63  1  0.253933  0.190592  0.812729  1
  Fe  Fe64  1  0.111151  0.332934  0.062498  1
  Fe  Fe65  1  0.111271  0.333354  0.312354  1
  Fe  Fe66  1  0.111313  0.333490  0.562498  1
  Fe  Fe67  1  0.111271  0.333354  0.812642  1
  Fe  Fe68  1  0.968479  0.476364  0.062498  1
  Fe  Fe69  1  0.968470  0.476401  0.312452  1
  Fe  Fe70  1  0.968476  0.476400  0.562498  1
  Fe  Fe71  1  0.968470  0.476401  0.812544  1
  Fe  Fe72  1  0.825596  0.619329  0.062498  1
  Fe  Fe73  1  0.825592  0.619326  0.312480  1
  Fe  Fe74  1  0.825593  0.619322  0.562498  1
  Fe  Fe75  1  0.825592  0.619326  0.812516  1
  Fe  Fe76  1  0.682680  0.762236  0.062498  1
  Fe  Fe77  1  0.682683  0.762227  0.312485  1
  Fe  Fe78  1  0.682682  0.762227  0.562498  1
  Fe  Fe79  1  0.682683  0.762227  0.812511  1
  Fe  Fe80  1  0.539689  0.905127  0.062498  1
  Fe  Fe81  1  0.539750  0.905112  0.312455  1
  Fe  Fe82  1  0.539762  0.905118  0.562498  1
  Fe  Fe83  1  0.539750  0.905112  0.812541  1
  Fe  Fe84  1  0.563641  0.047917  0.062498  1
  Fe  Fe85  1  0.563630  0.047944  0.312399  1
  Fe  Fe86  1  0.563627  0.047953  0.562498  1
  Fe  Fe87  1  0.563630  0.047944  0.812597  1
  Fe  Fe88  1  0.420681  0.190666  0.062498  1
  Fe  Fe89  1  0.420727  0.190698  0.312398  1
  Fe  Fe90  1  0.420743  0.190730  0.562498  1
  Fe  Fe91  1  0.420727  0.190698  0.812598  1
  Fe  Fe92  1  0.277845  0.333458  0.062498  1
  Fe  Fe93  1  0.277885  0.333507  0.312411  1
  Fe  Fe94  1  0.277921  0.333526  0.562498  1
  Fe  Fe95  1  0.277885  0.333507  0.812585  1
  Fe  Fe96  1  0.135053  0.476313  0.062498  1
  Fe  Fe97  1  0.135092  0.476397  0.312426  1
  Fe  Fe98  1  0.135111  0.476431  0.562498  1
  Fe  Fe99  1  0.135092  0.476397  0.812570  1
  Fe  Fe100  1  0.992283  0.619507  0.062498  1
  Fe  Fe101  1  0.992283  0.619402  0.312438  1
  Fe  Fe102  1  0.992283  0.619353  0.562498  1
  Fe  Fe103  1  0.992283  0.619402  0.812559  1
  Fe  Fe104  1  0.849446  0.762313  0.062498  1
  Fe  Fe105  1  0.849420  0.762264  0.312465  1
  Fe  Fe106  1  0.849420  0.762248  0.562498  1
  Fe  Fe107  1  0.849420  0.762264  0.812531  1
  Fe  Fe108  1  0.706588  0.905132  0.062498  1
  Fe  Fe109  1  0.706539  0.905117  0.312456  1
  Fe  Fe110  1  0.706523  0.905122  0.562498  1
  Fe  Fe111  1  0.706539  0.905117  0.812540  1
  Fe  Fe112  1  0.731046  0.047903  0.062498  1
  Fe  Fe113  1  0.730546  0.047946  0.312346  1
  Fe  Fe114  1  0.730387  0.047961  0.562498  1
  Fe  Fe115  1  0.730546  0.047946  0.812650  1
  Fe  Fe116  1  0.587641  0.190667  0.062498  1
  Fe  Fe117  1  0.587569  0.190699  0.312398  1
  Fe  Fe118  1  0.587526  0.190731  0.562498  1
  Fe  Fe119  1  0.587569  0.190699  0.812598  1
  Fe  Fe120  1  0.444624  0.333545  0.062498  1
  Fe  Fe121  1  0.444619  0.333555  0.312449  1
  Fe  Fe122  1  0.444617  0.333559  0.562498  1
  Fe  Fe123  1  0.444619  0.333555  0.812548  1
  Fe  Fe124  1  0.301709  0.476465  0.062498  1
  Fe  Fe125  1  0.301722  0.476462  0.312449  1
  Fe  Fe126  1  0.301733  0.476459  0.562498  1
  Fe  Fe127  1  0.301722  0.476462  0.812547  1
  Fe  Fe128  1  0.158841  0.619490  0.062498  1
  Fe  Fe129  1  0.158870  0.619435  0.312405  1
  Fe  Fe130  1  0.158898  0.619401  0.562498  1
  Fe  Fe131  1  0.158870  0.619435  0.812591  1
  Fe  Fe132  1  0.016139  0.762898  0.062498  1
  Fe  Fe133  1  0.016110  0.762432  0.312357  1
  Fe  Fe134  1  0.016101  0.762280  0.562498  1
  Fe  Fe135  1  0.016110  0.762432  0.812639  1
  Fe  Fe136  1  0.873496  0.905321  0.062498  1
  Fe  Fe137  1  0.873297  0.905170  0.312429  1
  Fe  Fe138  1  0.873250  0.905135  0.562498  1
  Fe  Fe139  1  0.873297  0.905170  0.812567  1
  Fe  Fe140  1  0.898789  0.047744  0.062498  1
  Fe  Fe141  1  0.897526  0.048075  0.312072  1
  Fe  Fe142  1  0.896956  0.047829  0.562498  1
  Fe  Fe143  1  0.897526  0.048075  0.812925  1
  Fe  Fe144  1  0.754797  0.190437  0.062498  1
  Fe  Fe145  1  0.754457  0.190595  0.312267  1
  Fe  Fe146  1  0.754267  0.190683  0.562498  1
  Fe  Fe147  1  0.754457  0.190595  0.812729  1
  Fe  Fe148  1  0.611481  0.333457  0.062498  1
  Fe  Fe149  1  0.611402  0.333503  0.312411  1
  Fe  Fe150  1  0.611352  0.333519  0.562498  1
  Fe  Fe151  1  0.611402  0.333503  0.812585  1
  Fe  Fe152  1  0.468419  0.476461  0.062498  1
  Fe  Fe153  1  0.468413  0.476455  0.312450  1
  Fe  Fe154  1  0.468405  0.476447  0.562498  1
  Fe  Fe155  1  0.468413  0.476455  0.812547  1
  Fe  Fe156  1  0.325420  0.619522  0.062498  1
  Fe  Fe157  1  0.325464  0.619447  0.312410  1
  Fe  Fe158  1  0.325479  0.619402  0.562498  1
  Fe  Fe159  1  0.325464  0.619447  0.812586  1
  Fe  Fe160  1  0.182429  0.762818  0.062498  1
  Fe  Fe161  1  0.182566  0.762501  0.312269  1
  Fe  Fe162  1  0.182640  0.762329  0.562498  1
  Fe  Fe163  1  0.182566  0.762501  0.812728  1
  Fe  Fe164  1  0.039898  0.906681  0.062498  1
  Fe  Fe165  1  0.040100  0.905512  0.312076  1
  Fe  Fe166  1  0.039738  0.905056  0.562498  1
  Fe  Fe167  1  0.040100  0.905512  0.812920  1
  Fe  Fe168  1  0.962181  0.094731  0.186235  1
  Fe  Fe169  1  0.960418  0.095550  0.437663  1
  Fe  Fe170  1  0.960418  0.095550  0.687333  1
  Fe  Fe171  1  0.962181  0.094731  0.938761  1
  Fe  Fe172  1  0.818406  0.237807  0.187264  1
  Fe  Fe173  1  0.817824  0.238233  0.437328  1
  Fe  Fe174  1  0.817824  0.238233  0.687668  1
  Fe  Fe175  1  0.818406  0.237807  0.937732  1
  Fe  Fe176  1  0.675057  0.380997  0.187405  1
  Fe  Fe177  1  0.674872  0.381125  0.437439  1
  Fe  Fe178  1  0.674872  0.381125  0.687557  1
  Fe  Fe179  1  0.675057  0.380997  0.937591  1
  Fe  Fe180  1  0.531918  0.524091  0.187450  1
  Fe  Fe181  1  0.531905  0.524080  0.437461  1
  Fe  Fe182  1  0.531905  0.524080  0.687535  1
  Fe  Fe183  1  0.531918  0.524091  0.937546  1
  Fe  Fe184  1  0.388830  0.667227  0.187405  1
  Fe  Fe185  1  0.388951  0.667051  0.437439  1
  Fe  Fe186  1  0.388951  0.667051  0.687557  1
  Fe  Fe187  1  0.388830  0.667227  0.937591  1
  Fe  Fe188  1  0.245660  0.810560  0.187265  1
  Fe  Fe189  1  0.246061  0.810006  0.437329  1
  Fe  Fe190  1  0.246061  0.810006  0.687667  1
  Fe  Fe191  1  0.245660  0.810560  0.937732  1
  Fe  Fe192  1  0.102682  0.954241  0.186245  1
  Fe  Fe193  1  0.103354  0.952622  0.437664  1
  Fe  Fe194  1  0.103354  0.952622  0.687332  1
  Fe  Fe195  1  0.102682  0.954241  0.938751  1
  Fe  Fe196  1  0.126102  0.094730  0.186237  1
  Fe  Fe197  1  0.127184  0.095548  0.437663  1
  Fe  Fe198  1  0.127184  0.095548  0.687333  1
  Fe  Fe199  1  0.126102  0.094730  0.938759  1
  Fe  Fe200  1  0.984394  0.238134  0.187434  1
  Fe  Fe201  1  0.984361  0.238212  0.437270  1
  Fe  Fe202  1  0.984361  0.238212  0.687727  1
  Fe  Fe203  1  0.984394  0.238134  0.937563  1
  Fe  Fe204  1  0.841584  0.381050  0.187429  1
  Fe  Fe205  1  0.841500  0.381108  0.437448  1
  Fe  Fe206  1  0.841500  0.381108  0.687548  1
  Fe  Fe207  1  0.841584  0.381050  0.937567  1
  Fe  Fe208  1  0.698619  0.524026  0.187467  1
  Fe  Fe209  1  0.698593  0.524036  0.437473  1
  Fe  Fe210  1  0.698593  0.524036  0.687523  1
  Fe  Fe211  1  0.698619  0.524026  0.937529  1
  Fe  Fe212  1  0.555648  0.666995  0.187468  1
  Fe  Fe213  1  0.555657  0.666970  0.437473  1
  Fe  Fe214  1  0.555657  0.666970  0.687523  1
  Fe  Fe215  1  0.555648  0.666995  0.937528  1
  Fe  Fe216  1  0.412666  0.809963  0.187430  1
  Fe  Fe217  1  0.412722  0.809884  0.437449  1
  Fe  Fe218  1  0.412722  0.809884  0.687547  1
  Fe  Fe219  1  0.412666  0.809963  0.937566  1
  Fe  Fe220  1  0.269738  0.952789  0.187435  1
  Fe  Fe221  1  0.269822  0.952752  0.437270  1
  Fe  Fe222  1  0.269822  0.952752  0.687726  1
  Fe  Fe223  1  0.269738  0.952789  0.937561  1
  Fe  Fe224  1  0.293157  0.095318  0.187261  1
  Fe  Fe225  1  0.293662  0.095454  0.437326  1
  Fe  Fe226  1  0.293662  0.095454  0.687670  1
  Fe  Fe227  1  0.293157  0.095318  0.937735  1
  Fe  Fe228  1  0.150643  0.237810  0.187265  1
  Fe  Fe229  1  0.150871  0.238240  0.437328  1
  Fe  Fe230  1  0.150871  0.238240  0.687668  1
  Fe  Fe231  1  0.150643  0.237810  0.937732  1
  Fe  Fe232  1  0.008109  0.381076  0.187426  1
  Fe  Fe233  1  0.008143  0.381125  0.437446  1
  Fe  Fe234  1  0.008143  0.381125  0.687550  1
  Fe  Fe235  1  0.008109  0.381076  0.937570  1
  Fe  Fe236  1  0.865280  0.524047  0.187474  1
  Fe  Fe237  1  0.865279  0.524045  0.437481  1
  Fe  Fe238  1  0.865279  0.524045  0.687515  1
  Fe  Fe239  1  0.865280  0.524047  0.937522  1
  Fe  Fe240  1  0.722382  0.666958  0.187487  1
  Fe  Fe241  1  0.722381  0.666953  0.437490  1
  Fe  Fe242  1  0.722381  0.666953  0.687506  1
  Fe  Fe243  1  0.722382  0.666958  0.937509  1
  Fe  Fe244  1  0.579461  0.809853  0.187477  1
  Fe  Fe245  1  0.579464  0.809854  0.437484  1
  Fe  Fe246  1  0.579464  0.809854  0.687512  1
  Fe  Fe247  1  0.579461  0.809853  0.937519  1
  Fe  Fe248  1  0.436479  0.952700  0.187426  1
  Fe  Fe249  1  0.436545  0.952724  0.437445  1
  Fe  Fe250  1  0.436545  0.952724  0.687551  1
  Fe  Fe251  1  0.436479  0.952700  0.937570  1
  Fe  Fe252  1  0.460297  0.095438  0.187389  1
  Fe  Fe253  1  0.460414  0.095492  0.437426  1
  Fe  Fe254  1  0.460414  0.095492  0.687570  1
  Fe  Fe255  1  0.460297  0.095438  0.937608  1
  Fe  Fe256  1  0.317456  0.238209  0.187408  1
  Fe  Fe257  1  0.317529  0.238268  0.437412  1
  Fe  Fe258  1  0.317529  0.238268  0.687585  1
  Fe  Fe259  1  0.317456  0.238209  0.937588  1
  Fe  Fe260  1  0.174654  0.381008  0.187405  1
  Fe  Fe261  1  0.174733  0.381149  0.437438  1
  Fe  Fe262  1  0.174733  0.381149  0.687558  1
  Fe  Fe263  1  0.174654  0.381008  0.937591  1
  Fe  Fe264  1  0.031913  0.524118  0.187450  1
  Fe  Fe265  1  0.031931  0.524088  0.437461  1
  Fe  Fe266  1  0.031931  0.524088  0.687535  1
  Fe  Fe267  1  0.031913  0.524118  0.937546  1
  Fe  Fe268  1  0.889080  0.667013  0.187471  1
  Fe  Fe269  1  0.889089  0.666983  0.437476  1
  Fe  Fe270  1  0.889089  0.666983  0.687520  1
  Fe  Fe271  1  0.889080  0.667013  0.937526  1
  Fe  Fe272  1  0.746213  0.809859  0.187477  1
  Fe  Fe273  1  0.746208  0.809859  0.437485  1
  Fe  Fe274  1  0.746208  0.809859  0.687512  1
  Fe  Fe275  1  0.746213  0.809859  0.937519  1
  Fe  Fe276  1  0.603320  0.952691  0.187451  1
  Fe  Fe277  1  0.603311  0.952712  0.437460  1
  Fe  Fe278  1  0.603311  0.952712  0.687536  1
  Fe  Fe279  1  0.603320  0.952691  0.937545  1
  Fe  Fe280  1  0.627383  0.095440  0.187389  1
  Fe  Fe281  1  0.627223  0.095494  0.437426  1
  Fe  Fe282  1  0.627223  0.095494  0.687570  1
  Fe  Fe283  1  0.627383  0.095440  0.937607  1
  Fe  Fe284  1  0.484321  0.238281  0.187446  1
  Fe  Fe285  1  0.484312  0.238302  0.437448  1
  Fe  Fe286  1  0.484312  0.238302  0.687548  1
  Fe  Fe287  1  0.484321  0.238281  0.937550  1
  Fe  Fe288  1  0.341391  0.381169  0.187460  1
  Fe  Fe289  1  0.341406  0.381178  0.437462  1
  Fe  Fe290  1  0.341406  0.381178  0.687534  1
  Fe  Fe291  1  0.341391  0.381169  0.937536  1
  Fe  Fe292  1  0.198516  0.524107  0.187448  1
  Fe  Fe293  1  0.198545  0.524127  0.437454  1
  Fe  Fe294  1  0.198545  0.524127  0.687542  1
  Fe  Fe295  1  0.198516  0.524107  0.937549  1
  Fe  Fe296  1  0.055699  0.667245  0.187406  1
  Fe  Fe297  1  0.055724  0.667063  0.437439  1
  Fe  Fe298  1  0.055724  0.667063  0.687557  1
  Fe  Fe299  1  0.055699  0.667245  0.937591  1
  Fe  Fe300  1  0.912915  0.809978  0.187431  1
  Fe  Fe301  1  0.912925  0.809897  0.437450  1
  Fe  Fe302  1  0.912925  0.809897  0.687546  1
  Fe  Fe303  1  0.912915  0.809978  0.937565  1
  Fe  Fe304  1  0.770153  0.952707  0.187426  1
  Fe  Fe305  1  0.770067  0.952731  0.437446  1
  Fe  Fe306  1  0.770067  0.952731  0.687550  1
  Fe  Fe307  1  0.770153  0.952707  0.937570  1
  Fe  Fe308  1  0.794627  0.095323  0.187262  1
  Fe  Fe309  1  0.794011  0.095458  0.437326  1
  Fe  Fe310  1  0.794011  0.095458  0.687671  1
  Fe  Fe311  1  0.794627  0.095323  0.937734  1
  Fe  Fe312  1  0.651250  0.238209  0.187408  1
  Fe  Fe313  1  0.651129  0.238264  0.437411  1
  Fe  Fe314  1  0.651129  0.238264  0.687585  1
  Fe  Fe315  1  0.651250  0.238209  0.937588  1
  Fe  Fe316  1  0.508172  0.381165  0.187461  1
  Fe  Fe317  1  0.508150  0.381171  0.437462  1
  Fe  Fe318  1  0.508150  0.381171  0.687534  1
  Fe  Fe319  1  0.508172  0.381165  0.937536  1
  Fe  Fe320  1  0.365193  0.524150  0.187460  1
  Fe  Fe321  1  0.365201  0.524129  0.437461  1
  Fe  Fe322  1  0.365201  0.524129  0.687535  1
  Fe  Fe323  1  0.365193  0.524150  0.937536  1
  Fe  Fe324  1  0.222250  0.667225  0.187407  1
  Fe  Fe325  1  0.222302  0.667123  0.437413  1
  Fe  Fe326  1  0.222302  0.667123  0.687584  1
  Fe  Fe327  1  0.222250  0.667225  0.937589  1
  Fe  Fe328  1  0.079423  0.810576  0.187265  1
  Fe  Fe329  1  0.079486  0.810015  0.437330  1
  Fe  Fe330  1  0.079486  0.810015  0.687666  1
  Fe  Fe331  1  0.079423  0.810576  0.937731  1
  Fe  Fe332  1  0.936822  0.952801  0.187435  1
  Fe  Fe333  1  0.936770  0.952761  0.437270  1
  Fe  Fe334  1  0.936770  0.952761  0.687726  1
  Fe  Fe335  1  0.936822  0.952801  0.937561  1
