# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.39243787
_cell_length_b   16.82245997
_cell_length_c   16.75571010
_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   4011.0141554
_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  0.063527  0.047695  0.312245  1
  Fe  Fe2  1  0.063527  0.047692  0.562563  1
  Fe  Fe3  1  0.063527  0.047695  0.812881  1
  Fe  Fe4  1  0.921346  0.190026  0.062563  1
  Fe  Fe5  1  0.920748  0.190428  0.312396  1
  Fe  Fe6  1  0.920691  0.190532  0.562563  1
  Fe  Fe7  1  0.920748  0.190428  0.812730  1
  Fe  Fe8  1  0.778111  0.333146  0.062563  1
  Fe  Fe9  1  0.777896  0.333328  0.312500  1
  Fe  Fe10  1  0.777822  0.333374  0.562563  1
  Fe  Fe11  1  0.777896  0.333328  0.812626  1
  Fe  Fe12  1  0.635030  0.476165  0.062563  1
  Fe  Fe13  1  0.634976  0.476217  0.312533  1
  Fe  Fe14  1  0.634959  0.476234  0.562563  1
  Fe  Fe15  1  0.634976  0.476217  0.812592  1
  Fe  Fe16  1  0.492017  0.619155  0.062563  1
  Fe  Fe17  1  0.492065  0.619110  0.312534  1
  Fe  Fe18  1  0.492080  0.619101  0.562563  1
  Fe  Fe19  1  0.492065  0.619110  0.812592  1
  Fe  Fe20  1  0.348978  0.762228  0.062563  1
  Fe  Fe21  1  0.349156  0.762025  0.312501  1
  Fe  Fe22  1  0.349204  0.761962  0.562563  1
  Fe  Fe23  1  0.349156  0.762025  0.812624  1
  Fe  Fe24  1  0.205869  0.905468  0.062563  1
  Fe  Fe25  1  0.206241  0.904902  0.312398  1
  Fe  Fe26  1  0.206358  0.904839  0.562563  1
  Fe  Fe27  1  0.206241  0.904902  0.812728  1
  Fe  Fe28  1  0.229542  0.047552  0.062563  1
  Fe  Fe29  1  0.230050  0.047724  0.312398  1
  Fe  Fe30  1  0.230167  0.047681  0.562563  1
  Fe  Fe31  1  0.230050  0.047724  0.812728  1
  Fe  Fe32  1  0.087111  0.189998  0.062563  1
  Fe  Fe33  1  0.087374  0.190413  0.312398  1
  Fe  Fe34  1  0.087338  0.190519  0.562563  1
  Fe  Fe35  1  0.087374  0.190413  0.812728  1
  Fe  Fe36  1  0.944602  0.333160  0.062563  1
  Fe  Fe37  1  0.944484  0.333428  0.312626  1
  Fe  Fe38  1  0.944499  0.333380  0.562563  1
  Fe  Fe39  1  0.944484  0.333428  0.812500  1
  Fe  Fe40  1  0.801690  0.476199  0.062563  1
  Fe  Fe41  1  0.801627  0.476267  0.312572  1
  Fe  Fe42  1  0.801631  0.476253  0.562563  1
  Fe  Fe43  1  0.801627  0.476267  0.812554  1
  Fe  Fe44  1  0.658759  0.619102  0.062563  1
  Fe  Fe45  1  0.658761  0.619103  0.312565  1
  Fe  Fe46  1  0.658763  0.619106  0.562563  1
  Fe  Fe47  1  0.658761  0.619103  0.812560  1
  Fe  Fe48  1  0.515824  0.762010  0.062563  1
  Fe  Fe49  1  0.515899  0.761951  0.312575  1
  Fe  Fe50  1  0.515895  0.761963  0.562563  1
  Fe  Fe51  1  0.515899  0.761951  0.812551  1
  Fe  Fe52  1  0.372763  0.904942  0.062563  1
  Fe  Fe53  1  0.373055  0.904807  0.312629  1
  Fe  Fe54  1  0.373011  0.904832  0.562563  1
  Fe  Fe55  1  0.373055  0.904807  0.812496  1
  Fe  Fe56  1  0.396577  0.047638  0.062563  1
  Fe  Fe57  1  0.396777  0.047671  0.312497  1
  Fe  Fe58  1  0.396832  0.047696  0.562563  1
  Fe  Fe59  1  0.396777  0.047671  0.812629  1
  Fe  Fe60  1  0.253740  0.190313  0.062563  1
  Fe  Fe61  1  0.253989  0.190514  0.312497  1
  Fe  Fe62  1  0.253989  0.190520  0.562563  1
  Fe  Fe63  1  0.253989  0.190514  0.812629  1
  Fe  Fe64  1  0.111076  0.333134  0.062563  1
  Fe  Fe65  1  0.111136  0.333316  0.312499  1
  Fe  Fe66  1  0.111167  0.333364  0.562563  1
  Fe  Fe67  1  0.111136  0.333316  0.812627  1
  Fe  Fe68  1  0.968316  0.476235  0.062563  1
  Fe  Fe69  1  0.968307  0.476288  0.312566  1
  Fe  Fe70  1  0.968303  0.476266  0.562563  1
  Fe  Fe71  1  0.968307  0.476288  0.812559  1
  Fe  Fe72  1  0.825458  0.619146  0.062563  1
  Fe  Fe73  1  0.825443  0.619136  0.312572  1
  Fe  Fe74  1  0.825441  0.619122  0.562563  1
  Fe  Fe75  1  0.825443  0.619136  0.812554  1
  Fe  Fe76  1  0.682570  0.761991  0.062563  1
  Fe  Fe77  1  0.682577  0.761969  0.312578  1
  Fe  Fe78  1  0.682575  0.761974  0.562563  1
  Fe  Fe79  1  0.682577  0.761969  0.812548  1
  Fe  Fe80  1  0.539647  0.904842  0.062563  1
  Fe  Fe81  1  0.539714  0.904824  0.312576  1
  Fe  Fe82  1  0.539706  0.904828  0.562563  1
  Fe  Fe83  1  0.539714  0.904824  0.812550  1
  Fe  Fe84  1  0.563523  0.047674  0.062563  1
  Fe  Fe85  1  0.563520  0.047688  0.312523  1
  Fe  Fe86  1  0.563520  0.047695  0.562563  1
  Fe  Fe87  1  0.563520  0.047688  0.812603  1
  Fe  Fe88  1  0.420591  0.190468  0.062563  1
  Fe  Fe89  1  0.420658  0.190524  0.312534  1
  Fe  Fe90  1  0.420663  0.190532  0.562563  1
  Fe  Fe91  1  0.420658  0.190524  0.812592  1
  Fe  Fe92  1  0.277756  0.333270  0.062563  1
  Fe  Fe93  1  0.277810  0.333359  0.312537  1
  Fe  Fe94  1  0.277814  0.333376  0.562563  1
  Fe  Fe95  1  0.277810  0.333359  0.812589  1
  Fe  Fe96  1  0.134944  0.476183  0.062563  1
  Fe  Fe97  1  0.134961  0.476216  0.312532  1
  Fe  Fe98  1  0.134966  0.476230  0.562563  1
  Fe  Fe99  1  0.134961  0.476216  0.812593  1
  Fe  Fe100  1  0.992131  0.619226  0.062563  1
  Fe  Fe101  1  0.992124  0.619168  0.312544  1
  Fe  Fe102  1  0.992119  0.619137  0.562563  1
  Fe  Fe103  1  0.992124  0.619168  0.812582  1
  Fe  Fe104  1  0.849279  0.762068  0.062563  1
  Fe  Fe105  1  0.849254  0.761995  0.312579  1
  Fe  Fe106  1  0.849252  0.761991  0.562563  1
  Fe  Fe107  1  0.849254  0.761995  0.812547  1
  Fe  Fe108  1  0.706429  0.904867  0.062563  1
  Fe  Fe109  1  0.706380  0.904844  0.312576  1
  Fe  Fe110  1  0.706389  0.904841  0.562563  1
  Fe  Fe111  1  0.706380  0.904844  0.812549  1
  Fe  Fe112  1  0.730488  0.047675  0.062563  1
  Fe  Fe113  1  0.730270  0.047700  0.312497  1
  Fe  Fe114  1  0.730201  0.047716  0.562563  1
  Fe  Fe115  1  0.730270  0.047700  0.812629  1
  Fe  Fe116  1  0.587443  0.190483  0.062563  1
  Fe  Fe117  1  0.587342  0.190536  0.312534  1
  Fe  Fe118  1  0.587338  0.190540  0.562563  1
  Fe  Fe119  1  0.587342  0.190536  0.812592  1
  Fe  Fe120  1  0.444488  0.333329  0.062563  1
  Fe  Fe121  1  0.444477  0.333374  0.312543  1
  Fe  Fe122  1  0.444479  0.333382  0.562563  1
  Fe  Fe123  1  0.444477  0.333374  0.812582  1
  Fe  Fe124  1  0.301598  0.476217  0.062563  1
  Fe  Fe125  1  0.301620  0.476220  0.312542  1
  Fe  Fe126  1  0.301623  0.476234  0.562563  1
  Fe  Fe127  1  0.301620  0.476220  0.812584  1
  Fe  Fe128  1  0.158743  0.619210  0.062563  1
  Fe  Fe129  1  0.158772  0.619104  0.312535  1
  Fe  Fe130  1  0.158773  0.619101  0.562563  1
  Fe  Fe131  1  0.158772  0.619104  0.812590  1
  Fe  Fe132  1  0.015934  0.762293  0.062563  1
  Fe  Fe133  1  0.015931  0.762073  0.312505  1
  Fe  Fe134  1  0.015940  0.761995  0.562563  1
  Fe  Fe135  1  0.015931  0.762073  0.812621  1
  Fe  Fe136  1  0.873224  0.905000  0.062563  1
  Fe  Fe137  1  0.873048  0.904852  0.312631  1
  Fe  Fe138  1  0.873075  0.904863  0.562563  1
  Fe  Fe139  1  0.873048  0.904852  0.812495  1
  Fe  Fe140  1  0.897597  0.047599  0.062563  1
  Fe  Fe141  1  0.896962  0.047759  0.312396  1
  Fe  Fe142  1  0.896882  0.047706  0.562563  1
  Fe  Fe143  1  0.896962  0.047759  0.812730  1
  Fe  Fe144  1  0.754432  0.190348  0.062563  1
  Fe  Fe145  1  0.754025  0.190541  0.312497  1
  Fe  Fe146  1  0.754025  0.190539  0.562563  1
  Fe  Fe147  1  0.754025  0.190541  0.812629  1
  Fe  Fe148  1  0.611276  0.333286  0.062563  1
  Fe  Fe149  1  0.611159  0.333374  0.312536  1
  Fe  Fe150  1  0.611150  0.333385  0.562563  1
  Fe  Fe151  1  0.611159  0.333374  0.812590  1
  Fe  Fe152  1  0.468288  0.476219  0.062563  1
  Fe  Fe153  1  0.468285  0.476228  0.312540  1
  Fe  Fe154  1  0.468286  0.476237  0.562563  1
  Fe  Fe155  1  0.468285  0.476228  0.812586  1
  Fe  Fe156  1  0.325339  0.619201  0.062563  1
  Fe  Fe157  1  0.325414  0.619097  0.312536  1
  Fe  Fe158  1  0.325424  0.619097  0.562563  1
  Fe  Fe159  1  0.325414  0.619097  0.812590  1
  Fe  Fe160  1  0.182403  0.762363  0.062563  1
  Fe  Fe161  1  0.182565  0.761980  0.312499  1
  Fe  Fe162  1  0.182567  0.761980  0.562563  1
  Fe  Fe163  1  0.182565  0.761980  0.812627  1
  Fe  Fe164  1  0.039692  0.905519  0.062563  1
  Fe  Fe165  1  0.039792  0.904929  0.312398  1
  Fe  Fe166  1  0.039728  0.904859  0.562563  1
  Fe  Fe167  1  0.039792  0.904929  0.812727  1
  Fe  Fe168  1  0.960760  0.095137  0.187063  1
  Fe  Fe169  1  0.960399  0.095297  0.437475  1
  Fe  Fe170  1  0.960399  0.095297  0.687651  1
  Fe  Fe171  1  0.960760  0.095137  0.938063  1
  Fe  Fe172  1  0.817814  0.237961  0.187437  1
  Fe  Fe173  1  0.817551  0.238127  0.437508  1
  Fe  Fe174  1  0.817551  0.238127  0.687618  1
  Fe  Fe175  1  0.817814  0.237961  0.937689  1
  Fe  Fe176  1  0.674749  0.380907  0.187530  1
  Fe  Fe177  1  0.674665  0.380982  0.437535  1
  Fe  Fe178  1  0.674665  0.380982  0.687590  1
  Fe  Fe179  1  0.674749  0.380907  0.937596  1
  Fe  Fe180  1  0.531781  0.523844  0.187539  1
  Fe  Fe181  1  0.531780  0.523855  0.437545  1
  Fe  Fe182  1  0.531780  0.523855  0.687581  1
  Fe  Fe183  1  0.531781  0.523844  0.937587  1
  Fe  Fe184  1  0.388842  0.666820  0.187531  1
  Fe  Fe185  1  0.388903  0.666744  0.437535  1
  Fe  Fe186  1  0.388903  0.666744  0.687591  1
  Fe  Fe187  1  0.388842  0.666820  0.937595  1
  Fe  Fe188  1  0.245891  0.809896  0.187439  1
  Fe  Fe189  1  0.246040  0.809642  0.437509  1
  Fe  Fe190  1  0.246040  0.809642  0.687616  1
  Fe  Fe191  1  0.245891  0.809896  0.937686  1
  Fe  Fe192  1  0.103061  0.952848  0.187063  1
  Fe  Fe193  1  0.103196  0.952503  0.437476  1
  Fe  Fe194  1  0.103196  0.952503  0.687650  1
  Fe  Fe195  1  0.103061  0.952848  0.938062  1
  Fe  Fe196  1  0.126778  0.095137  0.187070  1
  Fe  Fe197  1  0.126996  0.095294  0.437475  1
  Fe  Fe198  1  0.126996  0.095294  0.687650  1
  Fe  Fe199  1  0.126778  0.095137  0.938056  1
  Fe  Fe200  1  0.984051  0.238463  0.187731  1
  Fe  Fe201  1  0.984176  0.238149  0.437502  1
  Fe  Fe202  1  0.984176  0.238149  0.687624  1
  Fe  Fe203  1  0.984051  0.238463  0.937394  1
  Fe  Fe204  1  0.841284  0.381091  0.187568  1
  Fe  Fe205  1  0.841299  0.381018  0.437575  1
  Fe  Fe206  1  0.841299  0.381018  0.687550  1
  Fe  Fe207  1  0.841284  0.381091  0.937557  1
  Fe  Fe208  1  0.698440  0.523865  0.187559  1
  Fe  Fe209  1  0.698442  0.523861  0.437564  1
  Fe  Fe210  1  0.698442  0.523861  0.687562  1
  Fe  Fe211  1  0.698440  0.523865  0.937567  1
  Fe  Fe212  1  0.555596  0.666697  0.187559  1
  Fe  Fe213  1  0.555587  0.666710  0.437564  1
  Fe  Fe214  1  0.555587  0.666710  0.687562  1
  Fe  Fe215  1  0.555596  0.666697  0.937566  1
  Fe  Fe216  1  0.412803  0.809539  0.187570  1
  Fe  Fe217  1  0.412729  0.809569  0.437577  1
  Fe  Fe218  1  0.412729  0.809569  0.687549  1
  Fe  Fe219  1  0.412803  0.809539  0.937556  1
  Fe  Fe220  1  0.270177  0.952307  0.187734  1
  Fe  Fe221  1  0.269846  0.952458  0.437504  1
  Fe  Fe222  1  0.269846  0.952458  0.687622  1
  Fe  Fe223  1  0.270177  0.952307  0.937392  1
  Fe  Fe224  1  0.293456  0.095183  0.187436  1
  Fe  Fe225  1  0.293651  0.095276  0.437508  1
  Fe  Fe226  1  0.293651  0.095276  0.687618  1
  Fe  Fe227  1  0.293456  0.095183  0.937690  1
  Fe  Fe228  1  0.150676  0.237983  0.187436  1
  Fe  Fe229  1  0.150803  0.238137  0.437508  1
  Fe  Fe230  1  0.150803  0.238137  0.687617  1
  Fe  Fe231  1  0.150676  0.237983  0.937690  1
  Fe  Fe232  1  0.007941  0.381134  0.187566  1
  Fe  Fe233  1  0.007984  0.381041  0.437573  1
  Fe  Fe234  1  0.007984  0.381041  0.687553  1
  Fe  Fe235  1  0.007941  0.381134  0.937560  1
  Fe  Fe236  1  0.865100  0.523929  0.187570  1
  Fe  Fe237  1  0.865119  0.523874  0.437565  1
  Fe  Fe238  1  0.865119  0.523874  0.687561  1
  Fe  Fe239  1  0.865100  0.523929  0.937556  1
  Fe  Fe240  1  0.722254  0.666715  0.187568  1
  Fe  Fe241  1  0.722256  0.666721  0.437567  1
  Fe  Fe242  1  0.722256  0.666721  0.687559  1
  Fe  Fe243  1  0.722254  0.666715  0.937558  1
  Fe  Fe244  1  0.579431  0.809540  0.187574  1
  Fe  Fe245  1  0.579393  0.809577  0.437567  1
  Fe  Fe246  1  0.579393  0.809577  0.687559  1
  Fe  Fe247  1  0.579431  0.809540  0.937552  1
  Fe  Fe248  1  0.436616  0.952381  0.187570  1
  Fe  Fe249  1  0.436540  0.952440  0.437577  1
  Fe  Fe250  1  0.436540  0.952440  0.687549  1
  Fe  Fe251  1  0.436616  0.952381  0.937555  1
  Fe  Fe252  1  0.460290  0.095237  0.187526  1
  Fe  Fe253  1  0.460339  0.095278  0.437531  1
  Fe  Fe254  1  0.460339  0.095278  0.687594  1
  Fe  Fe255  1  0.460290  0.095237  0.937600  1
  Fe  Fe256  1  0.317398  0.238050  0.187513  1
  Fe  Fe257  1  0.317478  0.238130  0.437546  1
  Fe  Fe258  1  0.317478  0.238130  0.687579  1
  Fe  Fe259  1  0.317398  0.238050  0.937612  1
  Fe  Fe260  1  0.174593  0.380961  0.187528  1
  Fe  Fe261  1  0.174629  0.381005  0.437535  1
  Fe  Fe262  1  0.174629  0.381005  0.687590  1
  Fe  Fe263  1  0.174593  0.380961  0.937597  1
  Fe  Fe264  1  0.031780  0.523974  0.187550  1
  Fe  Fe265  1  0.031791  0.523913  0.437556  1
  Fe  Fe266  1  0.031791  0.523913  0.687570  1
  Fe  Fe267  1  0.031780  0.523974  0.937575  1
  Fe  Fe268  1  0.888917  0.666759  0.187564  1
  Fe  Fe269  1  0.888930  0.666736  0.437567  1
  Fe  Fe270  1  0.888930  0.666736  0.687559  1
  Fe  Fe271  1  0.888917  0.666759  0.937562  1
  Fe  Fe272  1  0.746051  0.809559  0.187574  1
  Fe  Fe273  1  0.746068  0.809587  0.437567  1
  Fe  Fe274  1  0.746068  0.809587  0.687558  1
  Fe  Fe275  1  0.746051  0.809559  0.937551  1
  Fe  Fe276  1  0.603217  0.952405  0.187561  1
  Fe  Fe277  1  0.603206  0.952438  0.437567  1
  Fe  Fe278  1  0.603206  0.952438  0.687558  1
  Fe  Fe279  1  0.603217  0.952405  0.937565  1
  Fe  Fe280  1  0.627113  0.095240  0.187526  1
  Fe  Fe281  1  0.627039  0.095281  0.437531  1
  Fe  Fe282  1  0.627039  0.095281  0.687595  1
  Fe  Fe283  1  0.627113  0.095240  0.937600  1
  Fe  Fe284  1  0.484183  0.238073  0.187532  1
  Fe  Fe285  1  0.484167  0.238130  0.437549  1
  Fe  Fe286  1  0.484167  0.238130  0.687576  1
  Fe  Fe287  1  0.484183  0.238073  0.937594  1
  Fe  Fe288  1  0.341281  0.380962  0.187536  1
  Fe  Fe289  1  0.341300  0.380996  0.437552  1
  Fe  Fe290  1  0.341300  0.380996  0.687574  1
  Fe  Fe291  1  0.341281  0.380962  0.937589  1
  Fe  Fe292  1  0.198422  0.523927  0.187535  1
  Fe  Fe293  1  0.198444  0.523884  0.437547  1
  Fe  Fe294  1  0.198444  0.523884  0.687579  1
  Fe  Fe295  1  0.198422  0.523927  0.937590  1
  Fe  Fe296  1  0.055583  0.666899  0.187535  1
  Fe  Fe297  1  0.055595  0.666787  0.437539  1
  Fe  Fe298  1  0.055595  0.666787  0.687586  1
  Fe  Fe299  1  0.055583  0.666899  0.937591  1
  Fe  Fe300  1  0.912687  0.809587  0.187573  1
  Fe  Fe301  1  0.912744  0.809596  0.437578  1
  Fe  Fe302  1  0.912744  0.809596  0.687547  1
  Fe  Fe303  1  0.912687  0.809587  0.937553  1
  Fe  Fe304  1  0.769840  0.952400  0.187570  1
  Fe  Fe305  1  0.769872  0.952452  0.437577  1
  Fe  Fe306  1  0.769872  0.952452  0.687549  1
  Fe  Fe307  1  0.769840  0.952400  0.937556  1
  Fe  Fe308  1  0.794012  0.095188  0.187436  1
  Fe  Fe309  1  0.793740  0.095281  0.437507  1
  Fe  Fe310  1  0.793740  0.095281  0.687618  1
  Fe  Fe311  1  0.794012  0.095188  0.937690  1
  Fe  Fe312  1  0.651004  0.238036  0.187513  1
  Fe  Fe313  1  0.650863  0.238125  0.437546  1
  Fe  Fe314  1  0.650863  0.238125  0.687580  1
  Fe  Fe315  1  0.651004  0.238036  0.937612  1
  Fe  Fe316  1  0.508017  0.380942  0.187536  1
  Fe  Fe317  1  0.507982  0.380989  0.437550  1
  Fe  Fe318  1  0.507982  0.380989  0.687575  1
  Fe  Fe319  1  0.508017  0.380942  0.937589  1
  Fe  Fe320  1  0.365082  0.523898  0.187536  1
  Fe  Fe321  1  0.365108  0.523869  0.437549  1
  Fe  Fe322  1  0.365108  0.523869  0.687576  1
  Fe  Fe323  1  0.365082  0.523898  0.937589  1
  Fe  Fe324  1  0.222183  0.666916  0.187515  1
  Fe  Fe325  1  0.222244  0.666768  0.437546  1
  Fe  Fe326  1  0.222244  0.666768  0.687579  1
  Fe  Fe327  1  0.222183  0.666916  0.937610  1
  Fe  Fe328  1  0.079330  0.809932  0.187439  1
  Fe  Fe329  1  0.079390  0.809663  0.437511  1
  Fe  Fe330  1  0.079390  0.809663  0.687615  1
  Fe  Fe331  1  0.079330  0.809932  0.937687  1
  Fe  Fe332  1  0.936365  0.952331  0.187734  1
  Fe  Fe333  1  0.936566  0.952475  0.437504  1
  Fe  Fe334  1  0.936566  0.952475  0.687622  1
  Fe  Fe335  1  0.936365  0.952331  0.937391  1
