# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.22290903
_cell_length_b   13.05078027
_cell_length_c   46.36643711
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5690.35505292
_cell_formula_units_Z   216
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  0.533262  0.032626  0.294703  1
  Fe  Fe2  1  0.031724  0.034533  0.294757  1
  Fe  Fe3  1  0.352339  0.325904  0.325570  1
  Fe  Fe4  1  0.442600  0.676897  0.311358  1
  Fe  Fe5  1  0.126990  0.386809  0.282214  1
  Fe  Fe6  1  0.942092  0.677296  0.311188  1
  Fe  Fe7  1  0.826198  0.212314  0.287929  1
  Fe  Fe8  1  0.328434  0.210230  0.286761  1
  Fe  Fe9  1  0.649754  0.500320  0.319279  1
  Fe  Fe10  1  0.736854  0.853880  0.303007  1
  Fe  Fe11  1  0.148349  0.503142  0.320391  1
  Fe  Fe12  1  0.236397  0.854419  0.303047  1
  Fe  Fe13  1  0.578256  0.211645  0.287671  1
  Fe  Fe14  1  0.075270  0.217192  0.287882  1
  Fe  Fe15  1  0.399080  0.501041  0.319256  1
  Fe  Fe16  1  0.486928  0.853763  0.303012  1
  Fe  Fe17  1  0.904627  0.497109  0.318047  1
  Fe  Fe18  1  0.986524  0.854642  0.303015  1
  Fe  Fe19  1  0.782331  0.033790  0.294662  1
  Fe  Fe20  1  0.281110  0.033436  0.294634  1
  Fe  Fe21  1  0.606312  0.324520  0.326789  1
  Fe  Fe22  1  0.693714  0.675669  0.311382  1
  Fe  Fe23  1  0.107104  0.322089  0.328965  1
  Fe  Fe24  1  0.192134  0.677668  0.311580  1
  Fe  Fe25  1  0.251029  0.968587  0.343199  1
  Fe  Fe26  1  0.750280  0.969142  0.343125  1
  Fe  Fe27  1  0.061191  0.261881  0.376040  1
  Fe  Fe28  1  0.156547  0.617642  0.360510  1
  Fe  Fe29  1  0.856772  0.324072  0.327046  1
  Fe  Fe30  1  0.656706  0.616091  0.359913  1
  Fe  Fe31  1  0.549197  0.147002  0.334944  1
  Fe  Fe32  1  0.050558  0.145747  0.335288  1
  Fe  Fe33  1  0.360033  0.439610  0.367439  1
  Fe  Fe34  1  0.453211  0.792167  0.351719  1
  Fe  Fe35  1  0.860653  0.440233  0.367552  1
  Fe  Fe36  1  0.952596  0.792532  0.351676  1
  Fe  Fe37  1  0.301816  0.144794  0.334944  1
  Fe  Fe38  1  0.800012  0.145964  0.335168  1
  Fe  Fe39  1  0.110020  0.440885  0.368445  1
  Fe  Fe40  1  0.202969  0.792758  0.351856  1
  Fe  Fe41  1  0.610170  0.440079  0.367670  1
  Fe  Fe42  1  0.703127  0.792090  0.351682  1
  Fe  Fe43  1  0.501278  0.968264  0.343156  1
  Fe  Fe44  1  1.000672  0.968941  0.343216  1
  Fe  Fe45  1  0.312389  0.262816  0.374980  1
  Fe  Fe46  1  0.406589  0.616402  0.359965  1
  Fe  Fe47  1  0.811718  0.262690  0.375296  1
  Fe  Fe48  1  0.906270  0.615691  0.359628  1
  Fe  Fe49  1  0.963376  0.907987  0.392228  1
  Fe  Fe50  1  0.463733  0.907823  0.392184  1
  Fe  Fe51  1  0.770517  0.201659  0.423631  1
  Fe  Fe52  1  0.869357  0.554944  0.408674  1
  Fe  Fe53  1  0.561787  0.262865  0.375082  1
  Fe  Fe54  1  0.369260  0.554851  0.408625  1
  Fe  Fe55  1  0.262209  0.084523  0.383501  1
  Fe  Fe56  1  0.761586  0.084711  0.383562  1
  Fe  Fe57  1  0.071382  0.378231  0.416406  1
  Fe  Fe58  1  0.166184  0.732214  0.401125  1
  Fe  Fe59  1  0.571336  0.378101  0.415975  1
  Fe  Fe60  1  0.666200  0.731437  0.400819  1
  Fe  Fe61  1  0.011664  0.084576  0.383707  1
  Fe  Fe62  1  0.511961  0.084642  0.383426  1
  Fe  Fe63  1  0.821489  0.378122  0.416045  1
  Fe  Fe64  1  0.916019  0.731371  0.400761  1
  Fe  Fe65  1  0.321415  0.378221  0.415951  1
  Fe  Fe66  1  0.416237  0.731572  0.400857  1
  Fe  Fe67  1  0.213636  0.908100  0.392284  1
  Fe  Fe68  1  0.713568  0.907884  0.392179  1
  Fe  Fe69  1  0.020531  0.201314  0.424002  1
  Fe  Fe70  1  0.119295  0.555497  0.409059  1
  Fe  Fe71  1  0.520663  0.201754  0.423464  1
  Fe  Fe72  1  0.619355  0.554881  0.408678  1
  Fe  Fe73  1  0.675294  0.848138  0.441329  1
  Fe  Fe74  1  0.175386  0.848669  0.441478  1
  Fe  Fe75  1  0.537497  0.123943  0.473422  1
  Fe  Fe76  1  0.593398  0.486627  0.457296  1
  Fe  Fe77  1  0.270966  0.201751  0.423492  1
  Fe  Fe78  1  0.093202  0.487053  0.457501  1
  Fe  Fe79  1  0.971401  0.025438  0.432431  1
  Fe  Fe80  1  0.471689  0.025600  0.432233  1
  Fe  Fe81  1  0.811934  0.304950  0.464945  1
  Fe  Fe82  1  0.880549  0.668143  0.449813  1
  Fe  Fe83  1  0.311648  0.305240  0.464814  1
  Fe  Fe84  1  0.380567  0.668147  0.449756  1
  Fe  Fe85  1  0.721462  0.025526  0.432339  1
  Fe  Fe86  1  0.221845  0.025601  0.432327  1
  Fe  Fe87  1  0.561917  0.304946  0.464837  1
  Fe  Fe88  1  0.630625  0.668017  0.449782  1
  Fe  Fe89  1  0.061777  0.305089  0.465073  1
  Fe  Fe90  1  0.130517  0.668584  0.449973  1
  Fe  Fe91  1  0.925183  0.848140  0.441353  1
  Fe  Fe92  1  0.425430  0.848261  0.441318  1
  Fe  Fe93  1  0.787791  0.123724  0.473595  1
  Fe  Fe94  1  0.843320  0.486759  0.457362  1
  Fe  Fe95  1  0.287174  0.124147  0.473424  1
  Fe  Fe96  1  0.343244  0.486876  0.457283  1
  Fe  Fe97  1  0.485288  0.770364  0.491480  1
  Fe  Fe98  1  0.985018  0.770408  0.491665  1
  Fe  Fe99  1  0.385639  0.066111  0.522545  1
  Fe  Fe100  1  0.436633  0.418197  0.505788  1
  Fe  Fe101  1  0.037612  0.123647  0.473699  1
  Fe  Fe102  1  0.936296  0.418305  0.505970  1
  Fe  Fe103  1  0.761945  0.946031  0.483049  1
  Fe  Fe104  1  0.261789  0.946231  0.483001  1
  Fe  Fe105  1  0.662385  0.242188  0.513497  1
  Fe  Fe106  1  0.711239  0.594172  0.498825  1
  Fe  Fe107  1  0.162403  0.242186  0.513528  1
  Fe  Fe108  1  0.211229  0.594209  0.498829  1
  Fe  Fe109  1  0.511742  0.946260  0.482894  1
  Fe  Fe110  1  0.011747  0.946040  0.483110  1
  Fe  Fe111  1  0.412338  0.242275  0.513394  1
  Fe  Fe112  1  0.461288  0.594254  0.498725  1
  Fe  Fe113  1  0.912216  0.242170  0.513619  1
  Fe  Fe114  1  0.960921  0.594416  0.498900  1
  Fe  Fe115  1  0.735302  0.770241  0.491586  1
  Fe  Fe116  1  0.235279  0.770305  0.491575  1
  Fe  Fe117  1  0.635624  0.066131  0.522589  1
  Fe  Fe118  1  0.686601  0.418118  0.505884  1
  Fe  Fe119  1  0.135867  0.065953  0.522723  1
  Fe  Fe120  1  0.186581  0.418155  0.505884  1
  Fe  Fe121  1  0.334035  0.704982  0.539946  1
  Fe  Fe122  1  0.833867  0.705360  0.540175  1
  Fe  Fe123  1  0.166469  0.987402  0.573078  1
  Fe  Fe124  1  0.260281  0.342538  0.555192  1
  Fe  Fe125  1  0.885881  0.065765  0.522826  1
  Fe  Fe126  1  0.760253  0.343125  0.555378  1
  Fe  Fe127  1  0.611292  0.886988  0.531875  1
  Fe  Fe128  1  0.111830  0.886598  0.532045  1
  Fe  Fe129  1  0.464017  0.163660  0.563965  1
  Fe  Fe130  1  0.550108  0.523581  0.547388  1
  Fe  Fe131  1  0.963593  0.163671  0.564203  1
  Fe  Fe132  1  0.050122  0.523547  0.547487  1
  Fe  Fe133  1  0.361693  0.886691  0.531920  1
  Fe  Fe134  1  0.861752  0.886631  0.532185  1
  Fe  Fe135  1  0.213771  0.163671  0.564046  1
  Fe  Fe136  1  0.300225  0.523421  0.547421  1
  Fe  Fe137  1  0.714007  0.163817  0.564120  1
  Fe  Fe138  1  0.800070  0.523975  0.547618  1
  Fe  Fe139  1  0.583828  0.705267  0.539918  1
  Fe  Fe140  1  0.083987  0.705043  0.540040  1
  Fe  Fe141  1  0.416677  0.987376  0.572960  1
  Fe  Fe142  1  0.510337  0.342629  0.555171  1
  Fe  Fe143  1  0.916408  0.987120  0.573454  1
  Fe  Fe144  1  0.010139  0.342654  0.555279  1
  Fe  Fe145  1  0.066488  0.634220  0.588661  1
  Fe  Fe146  1  0.566294  0.634248  0.588519  1
  Fe  Fe147  1  0.875178  0.926841  0.622239  1
  Fe  Fe148  1  0.972208  0.281285  0.604382  1
  Fe  Fe149  1  0.667018  0.987330  0.572996  1
  Fe  Fe150  1  0.472665  0.280869  0.604271  1
  Fe  Fe151  1  0.365359  0.810957  0.581165  1
  Fe  Fe152  1  0.865655  0.810913  0.581671  1
  Fe  Fe153  1  0.174343  0.104992  0.613100  1
  Fe  Fe154  1  0.269421  0.457295  0.596075  1
  Fe  Fe155  1  0.674913  0.104530  0.613176  1
  Fe  Fe156  1  0.769320  0.458173  0.596418  1
  Fe  Fe157  1  0.115480  0.810893  0.581272  1
  Fe  Fe158  1  0.615588  0.810993  0.581147  1
  Fe  Fe159  1  0.924339  0.104781  0.613348  1
  Fe  Fe160  1  0.019231  0.457474  0.596122  1
  Fe  Fe161  1  0.424703  0.104769  0.613006  1
  Fe  Fe162  1  0.519381  0.457333  0.596063  1
  Fe  Fe163  1  0.316404  0.634239  0.588599  1
  Fe  Fe164  1  0.816390  0.634769  0.589006  1
  Fe  Fe165  1  0.125508  0.927725  0.621470  1
  Fe  Fe166  1  0.222465  0.281082  0.604257  1
  Fe  Fe167  1  0.625919  0.927618  0.621279  1
  Fe  Fe168  1  0.722493  0.281251  0.604442  1
  Fe  Fe169  1  0.778434  0.573860  0.637705  1
  Fe  Fe170  1  0.278829  0.572014  0.637014  1
  Fe  Fe171  1  0.581231  0.867386  0.668685  1
  Fe  Fe172  1  0.685677  0.220093  0.653615  1
  Fe  Fe173  1  0.375286  0.927704  0.621380  1
  Fe  Fe174  1  0.184940  0.221025  0.653416  1
  Fe  Fe175  1  0.076027  0.749337  0.629501  1
  Fe  Fe176  1  0.575439  0.748940  0.629266  1
  Fe  Fe177  1  0.886719  0.043430  0.662236  1
  Fe  Fe178  1  0.981959  0.396845  0.645080  1
  Fe  Fe179  1  0.385581  0.044839  0.661744  1
  Fe  Fe180  1  0.482664  0.395959  0.645035  1
  Fe  Fe181  1  0.825389  0.749937  0.630320  1
  Fe  Fe182  1  0.325643  0.749439  0.629500  1
  Fe  Fe183  1  0.638057  0.042191  0.661941  1
  Fe  Fe184  1  0.732307  0.396813  0.645242  1
  Fe  Fe185  1  0.136323  0.044223  0.661912  1
  Fe  Fe186  1  0.232614  0.396115  0.645011  1
  Fe  Fe187  1  0.028516  0.572144  0.636973  1
  Fe  Fe188  1  0.528489  0.572108  0.636944  1
  Fe  Fe189  1  0.836702  0.863843  0.671598  1
  Fe  Fe190  1  0.935133  0.220810  0.653600  1
  Fe  Fe191  1  0.335471  0.866675  0.669726  1
  Fe  Fe192  1  0.436105  0.219826  0.653484  1
  Fe  Fe193  1  0.490959  0.511723  0.685539  1
  Fe  Fe194  1  0.990275  0.512883  0.685537  1
  Fe  Fe195  1  0.311287  0.799980  0.717116  1
  Fe  Fe196  1  0.404379  0.156305  0.702149  1
  Fe  Fe197  1  0.086841  0.866607  0.669572  1
  Fe  Fe198  1  0.902150  0.158252  0.702254  1
  Fe  Fe199  1  0.779655  0.691724  0.679369  1
  Fe  Fe200  1  0.281753  0.687966  0.677868  1
  Fe  Fe201  1  0.609160  0.973652  0.709524  1
  Fe  Fe202  1  0.697334  0.335541  0.693846  1
  Fe  Fe203  1  0.106185  0.978311  0.710282  1
  Fe  Fe204  1  0.197936  0.335331  0.693735  1
  Fe  Fe205  1  0.530766  0.688009  0.677630  1
  Fe  Fe206  1  0.036004  0.686376  0.677429  1
  Fe  Fe207  1  0.355539  0.979433  0.710131  1
  Fe  Fe208  1  0.448441  0.334536  0.693774  1
  Fe  Fe209  1  0.858501  0.978688  0.710518  1
  Fe  Fe210  1  0.946999  0.336434  0.693785  1
  Fe  Fe211  1  0.740340  0.512955  0.685860  1
  Fe  Fe212  1  0.242133  0.510836  0.685607  1
  Fe  Fe213  1  0.554641  0.802234  0.716079  1
  Fe  Fe214  1  0.653092  0.155984  0.702187  1
  Fe  Fe215  1  0.066358  0.800557  0.716298  1
  Fe  Fe216  1  0.151888  0.158761  0.702054  1
