# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.55219850
_cell_length_b   13.51868242
_cell_length_c   46.76227653
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.09634513
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe324
_cell_volume   8545.33065657
_cell_formula_units_Z   324
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  0.335677  0.831814  0.320072  1
  Fe  Fe2  1  0.326604  0.533687  0.289724  1
  Fe  Fe3  1  0.497954  0.520415  0.304720  1
  Fe  Fe4  1  0.669010  0.498480  0.320072  1
  Fe  Fe5  1  0.331287  0.187081  0.304720  1
  Fe  Fe6  1  0.502344  0.165147  0.320072  1
  Fe  Fe7  1  0.493270  0.867020  0.289724  1
  Fe  Fe8  1  0.664621  0.853748  0.304720  1
  Fe  Fe9  1  0.835677  0.831814  0.320072  1
  Fe  Fe10  1  0.826604  0.533687  0.289724  1
  Fe  Fe11  1  0.997954  0.520415  0.304720  1
  Fe  Fe12  1  0.169010  0.498480  0.320072  1
  Fe  Fe13  1  0.659937  0.200354  0.289724  1
  Fe  Fe14  1  0.831287  0.187081  0.304720  1
  Fe  Fe15  1  0.002344  0.165147  0.320072  1
  Fe  Fe16  1  0.993270  0.867020  0.289724  1
  Fe  Fe17  1  0.164621  0.853748  0.304720  1
  Fe  Fe18  1  0.159937  0.200354  0.289724  1
  Fe  Fe19  1  0.409937  0.700354  0.289724  1
  Fe  Fe20  1  0.414621  0.353748  0.304720  1
  Fe  Fe21  1  0.585677  0.331814  0.320072  1
  Fe  Fe22  1  0.743270  0.367020  0.289724  1
  Fe  Fe23  1  0.419010  0.998480  0.320072  1
  Fe  Fe24  1  0.576604  0.033687  0.289724  1
  Fe  Fe25  1  0.581287  0.687081  0.304720  1
  Fe  Fe26  1  0.752344  0.665147  0.320072  1
  Fe  Fe27  1  0.909937  0.700354  0.289724  1
  Fe  Fe28  1  0.914621  0.353748  0.304720  1
  Fe  Fe29  1  0.085677  0.331814  0.320072  1
  Fe  Fe30  1  0.243270  0.367020  0.289724  1
  Fe  Fe31  1  0.747954  0.020415  0.304720  1
  Fe  Fe32  1  0.919010  0.998480  0.320072  1
  Fe  Fe33  1  0.076604  0.033687  0.289724  1
  Fe  Fe34  1  0.081287  0.687081  0.304720  1
  Fe  Fe35  1  0.252344  0.665147  0.320072  1
  Fe  Fe36  1  0.247954  0.020415  0.304720  1
  Fe  Fe37  1  0.338604  0.755895  0.369318  1
  Fe  Fe38  1  0.334153  0.467955  0.337576  1
  Fe  Fe39  1  0.503715  0.446226  0.353175  1
  Fe  Fe40  1  0.671937  0.422562  0.369318  1
  Fe  Fe41  1  0.337048  0.112893  0.353175  1
  Fe  Fe42  1  0.505270  0.089229  0.369318  1
  Fe  Fe43  1  0.500819  0.801289  0.337576  1
  Fe  Fe44  1  0.670382  0.779560  0.353175  1
  Fe  Fe45  1  0.838604  0.755895  0.369318  1
  Fe  Fe46  1  0.834153  0.467955  0.337576  1
  Fe  Fe47  1  0.003715  0.446226  0.353175  1
  Fe  Fe48  1  0.171937  0.422562  0.369318  1
  Fe  Fe49  1  0.667486  0.134622  0.337576  1
  Fe  Fe50  1  0.837048  0.112893  0.353175  1
  Fe  Fe51  1  0.005270  0.089229  0.369318  1
  Fe  Fe52  1  1.000819  0.801289  0.337576  1
  Fe  Fe53  1  0.170382  0.779560  0.353175  1
  Fe  Fe54  1  0.167486  0.134622  0.337576  1
  Fe  Fe55  1  0.417486  0.634622  0.337576  1
  Fe  Fe56  1  0.420382  0.279560  0.353175  1
  Fe  Fe57  1  0.588604  0.255895  0.369318  1
  Fe  Fe58  1  0.750819  0.301289  0.337576  1
  Fe  Fe59  1  0.421937  0.922562  0.369318  1
  Fe  Fe60  1  0.584153  0.967955  0.337576  1
  Fe  Fe61  1  0.587048  0.612893  0.353175  1
  Fe  Fe62  1  0.755270  0.589229  0.369318  1
  Fe  Fe63  1  0.917486  0.634622  0.337576  1
  Fe  Fe64  1  0.920382  0.279560  0.353175  1
  Fe  Fe65  1  0.088604  0.255895  0.369318  1
  Fe  Fe66  1  0.250819  0.301289  0.337576  1
  Fe  Fe67  1  0.753715  0.946226  0.353175  1
  Fe  Fe68  1  0.921937  0.922562  0.369318  1
  Fe  Fe69  1  0.084153  0.967955  0.337576  1
  Fe  Fe70  1  0.087048  0.612893  0.353175  1
  Fe  Fe71  1  0.255270  0.589229  0.369318  1
  Fe  Fe72  1  0.253715  0.946226  0.353175  1
  Fe  Fe73  1  0.342942  0.682048  0.418421  1
  Fe  Fe74  1  0.339462  0.396238  0.386175  1
  Fe  Fe75  1  0.508124  0.372903  0.402167  1
  Fe  Fe76  1  0.676275  0.348714  0.418421  1
  Fe  Fe77  1  0.341457  0.039570  0.402167  1
  Fe  Fe78  1  0.509608  0.015381  0.418421  1
  Fe  Fe79  1  0.506129  0.729572  0.386175  1
  Fe  Fe80  1  0.674791  0.706236  0.402167  1
  Fe  Fe81  1  0.842942  0.682048  0.418421  1
  Fe  Fe82  1  0.839462  0.396238  0.386175  1
  Fe  Fe83  1  0.008124  0.372903  0.402167  1
  Fe  Fe84  1  0.176275  0.348714  0.418421  1
  Fe  Fe85  1  0.672795  0.062905  0.386175  1
  Fe  Fe86  1  0.841457  0.039570  0.402167  1
  Fe  Fe87  1  0.009608  0.015381  0.418421  1
  Fe  Fe88  1  0.006129  0.729572  0.386175  1
  Fe  Fe89  1  0.174791  0.706236  0.402167  1
  Fe  Fe90  1  0.172795  0.062905  0.386175  1
  Fe  Fe91  1  0.422795  0.562905  0.386175  1
  Fe  Fe92  1  0.424791  0.206236  0.402167  1
  Fe  Fe93  1  0.592942  0.182048  0.418421  1
  Fe  Fe94  1  0.756129  0.229572  0.386175  1
  Fe  Fe95  1  0.426275  0.848714  0.418421  1
  Fe  Fe96  1  0.589462  0.896238  0.386175  1
  Fe  Fe97  1  0.591457  0.539570  0.402167  1
  Fe  Fe98  1  0.759608  0.515381  0.418421  1
  Fe  Fe99  1  0.922795  0.562905  0.386175  1
  Fe  Fe100  1  0.924791  0.206236  0.402167  1
  Fe  Fe101  1  0.092942  0.182048  0.418421  1
  Fe  Fe102  1  0.256129  0.229572  0.386175  1
  Fe  Fe103  1  0.758124  0.872903  0.402167  1
  Fe  Fe104  1  0.926275  0.848714  0.418421  1
  Fe  Fe105  1  0.089462  0.896238  0.386175  1
  Fe  Fe106  1  0.091457  0.539570  0.402167  1
  Fe  Fe107  1  0.259608  0.515381  0.418421  1
  Fe  Fe108  1  0.258124  0.872903  0.402167  1
  Fe  Fe109  1  0.347428  0.608673  0.467412  1
  Fe  Fe110  1  0.344212  0.323576  0.434959  1
  Fe  Fe111  1  0.512581  0.299611  0.451134  1
  Fe  Fe112  1  0.680761  0.275340  0.467412  1
  Fe  Fe113  1  0.345914  0.966277  0.451134  1
  Fe  Fe114  1  0.514095  0.942006  0.467412  1
  Fe  Fe115  1  0.510879  0.656909  0.434959  1
  Fe  Fe116  1  0.679248  0.632944  0.451134  1
  Fe  Fe117  1  0.847428  0.608673  0.467412  1
  Fe  Fe118  1  0.844212  0.323576  0.434959  1
  Fe  Fe119  1  0.012581  0.299611  0.451134  1
  Fe  Fe120  1  0.180761  0.275340  0.467412  1
  Fe  Fe121  1  0.677545  0.990243  0.434959  1
  Fe  Fe122  1  0.845914  0.966277  0.451134  1
  Fe  Fe123  1  0.014095  0.942006  0.467412  1
  Fe  Fe124  1  0.010879  0.656909  0.434959  1
  Fe  Fe125  1  0.179248  0.632944  0.451134  1
  Fe  Fe126  1  0.177545  0.990243  0.434959  1
  Fe  Fe127  1  0.427545  0.490243  0.434959  1
  Fe  Fe128  1  0.429248  0.132944  0.451134  1
  Fe  Fe129  1  0.597428  0.108673  0.467412  1
  Fe  Fe130  1  0.760879  0.156909  0.434959  1
  Fe  Fe131  1  0.430761  0.775340  0.467412  1
  Fe  Fe132  1  0.594212  0.823576  0.434959  1
  Fe  Fe133  1  0.595914  0.466277  0.451134  1
  Fe  Fe134  1  0.764095  0.442006  0.467412  1
  Fe  Fe135  1  0.927545  0.490243  0.434959  1
  Fe  Fe136  1  0.929248  0.132944  0.451134  1
  Fe  Fe137  1  0.097428  0.108673  0.467412  1
  Fe  Fe138  1  0.260879  0.156909  0.434959  1
  Fe  Fe139  1  0.762581  0.799611  0.451134  1
  Fe  Fe140  1  0.930761  0.775340  0.467412  1
  Fe  Fe141  1  0.094212  0.823576  0.434959  1
  Fe  Fe142  1  0.095914  0.466277  0.451134  1
  Fe  Fe143  1  0.264095  0.442006  0.467412  1
  Fe  Fe144  1  0.262581  0.799611  0.451134  1
  Fe  Fe145  1  0.351976  0.535488  0.516345  1
  Fe  Fe146  1  0.348823  0.250565  0.483838  1
  Fe  Fe147  1  0.517066  0.226360  0.500092  1
  Fe  Fe148  1  0.685310  0.202155  0.516345  1
  Fe  Fe149  1  0.350400  0.893027  0.500092  1
  Fe  Fe150  1  0.518643  0.868822  0.516345  1
  Fe  Fe151  1  0.515490  0.583898  0.483838  1
  Fe  Fe152  1  0.683733  0.559693  0.500092  1
  Fe  Fe153  1  0.851976  0.535488  0.516345  1
  Fe  Fe154  1  0.848823  0.250565  0.483838  1
  Fe  Fe155  1  0.017066  0.226360  0.500092  1
  Fe  Fe156  1  0.185310  0.202155  0.516345  1
  Fe  Fe157  1  0.682157  0.917232  0.483838  1
  Fe  Fe158  1  0.850400  0.893027  0.500092  1
  Fe  Fe159  1  0.018643  0.868822  0.516345  1
  Fe  Fe160  1  0.015490  0.583898  0.483838  1
  Fe  Fe161  1  0.183733  0.559693  0.500092  1
  Fe  Fe162  1  0.182157  0.917232  0.483838  1
  Fe  Fe163  1  0.432157  0.417232  0.483838  1
  Fe  Fe164  1  0.433733  0.059693  0.500092  1
  Fe  Fe165  1  0.601976  0.035488  0.516345  1
  Fe  Fe166  1  0.765490  0.083898  0.483838  1
  Fe  Fe167  1  0.435310  0.702155  0.516345  1
  Fe  Fe168  1  0.598823  0.750565  0.483838  1
  Fe  Fe169  1  0.600400  0.393027  0.500092  1
  Fe  Fe170  1  0.768643  0.368822  0.516345  1
  Fe  Fe171  1  0.932157  0.417232  0.483838  1
  Fe  Fe172  1  0.933733  0.059693  0.500092  1
  Fe  Fe173  1  0.101976  0.035488  0.516345  1
  Fe  Fe174  1  0.265490  0.083898  0.483838  1
  Fe  Fe175  1  0.767066  0.726360  0.500092  1
  Fe  Fe176  1  0.935310  0.702155  0.516345  1
  Fe  Fe177  1  0.098823  0.750565  0.483838  1
  Fe  Fe178  1  0.100400  0.393027  0.500092  1
  Fe  Fe179  1  0.268643  0.368822  0.516345  1
  Fe  Fe180  1  0.267066  0.726360  0.500092  1
  Fe  Fe181  1  0.356588  0.462477  0.565224  1
  Fe  Fe182  1  0.353372  0.177380  0.532772  1
  Fe  Fe183  1  0.521552  0.153109  0.549050  1
  Fe  Fe184  1  0.689921  0.129144  0.565224  1
  Fe  Fe185  1  0.354885  0.819776  0.549050  1
  Fe  Fe186  1  0.523254  0.795811  0.565224  1
  Fe  Fe187  1  0.520038  0.510714  0.532772  1
  Fe  Fe188  1  0.688219  0.486443  0.549050  1
  Fe  Fe189  1  0.856588  0.462477  0.565224  1
  Fe  Fe190  1  0.853372  0.177380  0.532772  1
  Fe  Fe191  1  0.021552  0.153109  0.549050  1
  Fe  Fe192  1  0.189921  0.129144  0.565224  1
  Fe  Fe193  1  0.686705  0.844047  0.532772  1
  Fe  Fe194  1  0.854885  0.819776  0.549050  1
  Fe  Fe195  1  0.023254  0.795811  0.565224  1
  Fe  Fe196  1  0.020038  0.510714  0.532772  1
  Fe  Fe197  1  0.188219  0.486443  0.549050  1
  Fe  Fe198  1  0.186705  0.844047  0.532772  1
  Fe  Fe199  1  0.436705  0.344047  0.532772  1
  Fe  Fe200  1  0.438219  0.986443  0.549050  1
  Fe  Fe201  1  0.606588  0.962477  0.565224  1
  Fe  Fe202  1  0.770038  0.010714  0.532772  1
  Fe  Fe203  1  0.439921  0.629144  0.565224  1
  Fe  Fe204  1  0.603372  0.677380  0.532772  1
  Fe  Fe205  1  0.604885  0.319776  0.549050  1
  Fe  Fe206  1  0.773254  0.295811  0.565224  1
  Fe  Fe207  1  0.936705  0.344047  0.532772  1
  Fe  Fe208  1  0.938219  0.986443  0.549050  1
  Fe  Fe209  1  0.106588  0.962477  0.565224  1
  Fe  Fe210  1  0.270038  0.010714  0.532772  1
  Fe  Fe211  1  0.771552  0.653109  0.549050  1
  Fe  Fe212  1  0.939921  0.629144  0.565224  1
  Fe  Fe213  1  0.103372  0.677380  0.532772  1
  Fe  Fe214  1  0.104885  0.319776  0.549050  1
  Fe  Fe215  1  0.273254  0.295811  0.565224  1
  Fe  Fe216  1  0.271552  0.653109  0.549050  1
  Fe  Fe217  1  0.361338  0.389815  0.614009  1
  Fe  Fe218  1  0.357858  0.104006  0.581763  1
  Fe  Fe219  1  0.526009  0.079817  0.598016  1
  Fe  Fe220  1  0.694671  0.056482  0.614009  1
  Fe  Fe221  1  0.359342  0.746484  0.598016  1
  Fe  Fe222  1  0.528004  0.723148  0.614009  1
  Fe  Fe223  1  0.524525  0.437339  0.581763  1
  Fe  Fe224  1  0.692676  0.413150  0.598016  1
  Fe  Fe225  1  0.861338  0.389815  0.614009  1
  Fe  Fe226  1  0.857858  0.104006  0.581763  1
  Fe  Fe227  1  0.026009  0.079817  0.598016  1
  Fe  Fe228  1  0.194671  0.056482  0.614009  1
  Fe  Fe229  1  0.691191  0.770672  0.581763  1
  Fe  Fe230  1  0.859342  0.746484  0.598016  1
  Fe  Fe231  1  0.028004  0.723148  0.614009  1
  Fe  Fe232  1  0.024525  0.437339  0.581763  1
  Fe  Fe233  1  0.192676  0.413150  0.598016  1
  Fe  Fe234  1  0.191191  0.770672  0.581763  1
  Fe  Fe235  1  0.441191  0.270672  0.581763  1
  Fe  Fe236  1  0.442676  0.913150  0.598016  1
  Fe  Fe237  1  0.611338  0.889815  0.614009  1
  Fe  Fe238  1  0.774525  0.937339  0.581763  1
  Fe  Fe239  1  0.444671  0.556482  0.614009  1
  Fe  Fe240  1  0.607858  0.604006  0.581763  1
  Fe  Fe241  1  0.609342  0.246484  0.598016  1
  Fe  Fe242  1  0.778004  0.223148  0.614009  1
  Fe  Fe243  1  0.941191  0.270672  0.581763  1
  Fe  Fe244  1  0.942676  0.913150  0.598016  1
  Fe  Fe245  1  0.111338  0.889815  0.614009  1
  Fe  Fe246  1  0.274525  0.937339  0.581763  1
  Fe  Fe247  1  0.776009  0.579817  0.598016  1
  Fe  Fe248  1  0.944671  0.556482  0.614009  1
  Fe  Fe249  1  0.107858  0.604006  0.581763  1
  Fe  Fe250  1  0.109342  0.246484  0.598016  1
  Fe  Fe251  1  0.278004  0.223148  0.614009  1
  Fe  Fe252  1  0.276009  0.579817  0.598016  1
  Fe  Fe253  1  0.366647  0.318098  0.662608  1
  Fe  Fe254  1  0.362196  0.030158  0.630865  1
  Fe  Fe255  1  0.530418  0.006494  0.647008  1
  Fe  Fe256  1  0.699980  0.984765  0.662608  1
  Fe  Fe257  1  0.363751  0.673160  0.647008  1
  Fe  Fe258  1  0.533314  0.651431  0.662608  1
  Fe  Fe259  1  0.528863  0.363491  0.630865  1
  Fe  Fe260  1  0.697085  0.339827  0.647008  1
  Fe  Fe261  1  0.866647  0.318098  0.662608  1
  Fe  Fe262  1  0.862196  0.030158  0.630865  1
  Fe  Fe263  1  0.030418  0.006494  0.647008  1
  Fe  Fe264  1  0.199980  0.984765  0.662608  1
  Fe  Fe265  1  0.695529  0.696825  0.630865  1
  Fe  Fe266  1  0.863751  0.673160  0.647008  1
  Fe  Fe267  1  0.033314  0.651431  0.662608  1
  Fe  Fe268  1  0.028863  0.363491  0.630865  1
  Fe  Fe269  1  0.197085  0.339827  0.647008  1
  Fe  Fe270  1  0.195529  0.696825  0.630865  1
  Fe  Fe271  1  0.445529  0.196825  0.630865  1
  Fe  Fe272  1  0.447085  0.839827  0.647008  1
  Fe  Fe273  1  0.616647  0.818098  0.662608  1
  Fe  Fe274  1  0.778863  0.863491  0.630865  1
  Fe  Fe275  1  0.449980  0.484765  0.662608  1
  Fe  Fe276  1  0.612196  0.530158  0.630865  1
  Fe  Fe277  1  0.613751  0.173160  0.647008  1
  Fe  Fe278  1  0.783314  0.151431  0.662608  1
  Fe  Fe279  1  0.945529  0.196825  0.630865  1
  Fe  Fe280  1  0.947085  0.839827  0.647008  1
  Fe  Fe281  1  0.116647  0.818098  0.662608  1
  Fe  Fe282  1  0.278863  0.863491  0.630865  1
  Fe  Fe283  1  0.780418  0.506494  0.647008  1
  Fe  Fe284  1  0.949980  0.484765  0.662608  1
  Fe  Fe285  1  0.112196  0.530158  0.630865  1
  Fe  Fe286  1  0.113751  0.173160  0.647008  1
  Fe  Fe287  1  0.283314  0.151431  0.662608  1
  Fe  Fe288  1  0.280418  0.506494  0.647008  1
  Fe  Fe289  1  0.374196  0.252366  0.710459  1
  Fe  Fe290  1  0.365123  0.954240  0.680111  1
  Fe  Fe291  1  0.536179  0.932305  0.695463  1
  Fe  Fe292  1  0.707529  0.919033  0.710459  1
  Fe  Fe293  1  0.369512  0.598972  0.695463  1
  Fe  Fe294  1  0.540863  0.585700  0.710459  1
  Fe  Fe295  1  0.531789  0.287573  0.680111  1
  Fe  Fe296  1  0.702846  0.265639  0.695463  1
  Fe  Fe297  1  0.874196  0.252366  0.710459  1
  Fe  Fe298  1  0.865123  0.954240  0.680111  1
  Fe  Fe299  1  0.036179  0.932305  0.695463  1
  Fe  Fe300  1  0.207529  0.919033  0.710459  1
  Fe  Fe301  1  0.698456  0.620906  0.680111  1
  Fe  Fe302  1  0.869512  0.598972  0.695463  1
  Fe  Fe303  1  0.040863  0.585700  0.710459  1
  Fe  Fe304  1  0.031789  0.287573  0.680111  1
  Fe  Fe305  1  0.202846  0.265639  0.695463  1
  Fe  Fe306  1  0.198456  0.620906  0.680111  1
  Fe  Fe307  1  0.448456  0.120906  0.680111  1
  Fe  Fe308  1  0.452846  0.765639  0.695463  1
  Fe  Fe309  1  0.624196  0.752366  0.710459  1
  Fe  Fe310  1  0.781789  0.787573  0.680111  1
  Fe  Fe311  1  0.457529  0.419033  0.710459  1
  Fe  Fe312  1  0.615123  0.454240  0.680111  1
  Fe  Fe313  1  0.619512  0.098972  0.695463  1
  Fe  Fe314  1  0.790863  0.085700  0.710459  1
  Fe  Fe315  1  0.948456  0.120906  0.680111  1
  Fe  Fe316  1  0.952846  0.765639  0.695463  1
  Fe  Fe317  1  0.124196  0.752366  0.710459  1
  Fe  Fe318  1  0.281789  0.787573  0.680111  1
  Fe  Fe319  1  0.786179  0.432305  0.695463  1
  Fe  Fe320  1  0.957529  0.419033  0.710459  1
  Fe  Fe321  1  0.115123  0.454240  0.680111  1
  Fe  Fe322  1  0.119512  0.098972  0.695463  1
  Fe  Fe323  1  0.290863  0.085700  0.710459  1
  Fe  Fe324  1  0.286179  0.432305  0.695463  1
