# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.66268285
_cell_length_b   13.08529165
_cell_length_c   46.26866315
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.33274911
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6151.12566324
_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  0.855071  0.509480  0.277344  1
  Fe  Fe2  1  0.188405  0.176146  0.277344  1
  Fe  Fe3  1  0.078404  0.482639  0.298545  1
  Fe  Fe4  1  0.459755  0.494033  0.287965  1
  Fe  Fe5  1  0.793088  0.160700  0.287965  1
  Fe  Fe6  1  0.126421  0.827367  0.287965  1
  Fe  Fe7  1  0.521738  0.842813  0.277344  1
  Fe  Fe8  1  0.411737  0.149306  0.298545  1
  Fe  Fe9  1  0.745071  0.815973  0.298545  1
  Fe  Fe10  1  0.947751  0.668201  0.283900  1
  Fe  Fe11  1  0.281084  0.334868  0.283900  1
  Fe  Fe12  1  0.172845  0.640582  0.305226  1
  Fe  Fe13  1  0.560328  0.651484  0.293893  1
  Fe  Fe14  1  0.893661  0.318150  0.293893  1
  Fe  Fe15  1  0.226994  0.984817  0.293893  1
  Fe  Fe16  1  0.614418  0.001534  0.283900  1
  Fe  Fe17  1  0.506178  0.307248  0.305226  1
  Fe  Fe18  1  0.839512  0.973915  0.305226  1
  Fe  Fe19  1  0.686166  0.469652  0.309203  1
  Fe  Fe20  1  0.019499  0.136319  0.309203  1
  Fe  Fe21  1  0.905647  0.455126  0.330388  1
  Fe  Fe22  1  0.298288  0.461350  0.321455  1
  Fe  Fe23  1  0.631622  0.128017  0.321455  1
  Fe  Fe24  1  0.964955  0.794683  0.321455  1
  Fe  Fe25  1  0.352833  0.802985  0.309203  1
  Fe  Fe26  1  0.238981  0.121793  0.330388  1
  Fe  Fe27  1  0.572314  0.788459  0.330388  1
  Fe  Fe28  1  0.773728  0.635759  0.316688  1
  Fe  Fe29  1  0.107062  0.302426  0.316688  1
  Fe  Fe30  1  0.992400  0.613454  0.337059  1
  Fe  Fe31  1  0.384702  0.623936  0.327331  1
  Fe  Fe32  1  0.718035  0.290602  0.327331  1
  Fe  Fe33  1  0.051368  0.957269  0.327331  1
  Fe  Fe34  1  0.440395  0.969093  0.316688  1
  Fe  Fe35  1  0.325733  0.280121  0.337059  1
  Fe  Fe36  1  0.659067  0.946788  0.337059  1
  Fe  Fe37  1  0.516961  0.444351  0.341434  1
  Fe  Fe38  1  0.850294  0.111017  0.341434  1
  Fe  Fe39  1  0.737222  0.425042  0.361906  1
  Fe  Fe40  1  0.126350  0.434779  0.351683  1
  Fe  Fe41  1  0.459683  0.101446  0.351683  1
  Fe  Fe42  1  0.793016  0.768113  0.351683  1
  Fe  Fe43  1  0.183627  0.777684  0.341434  1
  Fe  Fe44  1  0.070555  0.091708  0.361906  1
  Fe  Fe45  1  0.403888  0.758375  0.361906  1
  Fe  Fe46  1  0.600990  0.604155  0.347386  1
  Fe  Fe47  1  0.934324  0.270821  0.347386  1
  Fe  Fe48  1  0.817662  0.585440  0.368626  1
  Fe  Fe49  1  0.208661  0.595058  0.358400  1
  Fe  Fe50  1  0.541994  0.261725  0.358400  1
  Fe  Fe51  1  0.875327  0.928392  0.358400  1
  Fe  Fe52  1  0.267657  0.937488  0.347386  1
  Fe  Fe53  1  0.150995  0.252106  0.368626  1
  Fe  Fe54  1  0.484328  0.918773  0.368626  1
  Fe  Fe55  1  0.346413  0.414768  0.372656  1
  Fe  Fe56  1  0.679747  0.081435  0.372656  1
  Fe  Fe57  1  0.565306  0.396396  0.393300  1
  Fe  Fe58  1  0.955258  0.405633  0.382671  1
  Fe  Fe59  1  0.288591  0.072300  0.382671  1
  Fe  Fe60  1  0.621925  0.738966  0.382671  1
  Fe  Fe61  1  0.013080  0.748102  0.372656  1
  Fe  Fe62  1  0.898640  0.063063  0.393300  1
  Fe  Fe63  1  0.231973  0.729729  0.393300  1
  Fe  Fe64  1  0.426416  0.576042  0.379265  1
  Fe  Fe65  1  0.759749  0.242709  0.379265  1
  Fe  Fe66  1  0.644038  0.556833  0.399875  1
  Fe  Fe67  1  0.034640  0.566184  0.389585  1
  Fe  Fe68  1  0.367973  0.232850  0.389585  1
  Fe  Fe69  1  0.701306  0.899517  0.389585  1
  Fe  Fe70  1  0.093082  0.909375  0.379265  1
  Fe  Fe71  1  0.977371  0.223499  0.399875  1
  Fe  Fe72  1  0.310705  0.890166  0.399875  1
  Fe  Fe73  1  0.173712  0.386729  0.403662  1
  Fe  Fe74  1  0.507045  0.053395  0.403662  1
  Fe  Fe75  1  0.392355  0.367770  0.424498  1
  Fe  Fe76  1  0.783423  0.377388  0.414054  1
  Fe  Fe77  1  0.116757  0.044054  0.414054  1
  Fe  Fe78  1  0.450090  0.710721  0.414054  1
  Fe  Fe79  1  0.840379  0.720062  0.403662  1
  Fe  Fe80  1  0.725689  0.034437  0.424498  1
  Fe  Fe81  1  0.059022  0.701103  0.424498  1
  Fe  Fe82  1  0.252425  0.547288  0.410438  1
  Fe  Fe83  1  0.585758  0.213955  0.410438  1
  Fe  Fe84  1  0.470424  0.528333  0.431231  1
  Fe  Fe85  1  0.861558  0.537602  0.420776  1
  Fe  Fe86  1  0.194892  0.204268  0.420776  1
  Fe  Fe87  1  0.528225  0.870935  0.420776  1
  Fe  Fe88  1  0.919091  0.880621  0.410438  1
  Fe  Fe89  1  0.803758  0.194999  0.431231  1
  Fe  Fe90  1  0.137091  0.861666  0.431231  1
  Fe  Fe91  1  1.001380  0.358210  0.434832  1
  Fe  Fe92  1  0.334713  0.024877  0.434832  1
  Fe  Fe93  1  0.219415  0.339258  0.455658  1
  Fe  Fe94  1  0.610547  0.348835  0.445274  1
  Fe  Fe95  1  0.943880  0.015502  0.445274  1
  Fe  Fe96  1  0.277214  0.682168  0.445274  1
  Fe  Fe97  1  0.668046  0.691544  0.434832  1
  Fe  Fe98  1  0.552749  0.005925  0.455658  1
  Fe  Fe99  1  0.886082  0.672591  0.455658  1
  Fe  Fe100  1  0.079187  0.518711  0.441646  1
  Fe  Fe101  1  0.412520  0.185377  0.441646  1
  Fe  Fe102  1  0.297063  0.499796  0.462448  1
  Fe  Fe103  1  0.688189  0.509301  0.452011  1
  Fe  Fe104  1  0.021522  0.175968  0.452011  1
  Fe  Fe105  1  0.354855  0.842634  0.452011  1
  Fe  Fe106  1  0.745853  0.852044  0.441646  1
  Fe  Fe107  1  0.630396  0.166462  0.462448  1
  Fe  Fe108  1  0.963730  0.833129  0.462448  1
  Fe  Fe109  1  0.828499  0.329863  0.466075  1
  Fe  Fe110  1  0.161832  0.996530  0.466075  1
  Fe  Fe111  1  0.046437  0.310827  0.486869  1
  Fe  Fe112  1  0.437455  0.320345  0.476472  1
  Fe  Fe113  1  0.770788  0.987011  0.476472  1
  Fe  Fe114  1  0.104121  0.653678  0.476472  1
  Fe  Fe115  1  0.495165  0.663196  0.466075  1
  Fe  Fe116  1  0.379770  0.977494  0.486869  1
  Fe  Fe117  1  0.713103  0.644160  0.486869  1
  Fe  Fe118  1  0.906017  0.490238  0.472832  1
  Fe  Fe119  1  0.239351  0.156905  0.472832  1
  Fe  Fe120  1  0.123906  0.471282  0.493646  1
  Fe  Fe121  1  0.514976  0.480841  0.483248  1
  Fe  Fe122  1  0.848310  0.147508  0.483248  1
  Fe  Fe123  1  0.181643  0.814175  0.483248  1
  Fe  Fe124  1  0.572684  0.823572  0.472832  1
  Fe  Fe125  1  0.457239  0.137949  0.493646  1
  Fe  Fe126  1  0.790572  0.804615  0.493646  1
  Fe  Fe127  1  0.655400  0.301405  0.497273  1
  Fe  Fe128  1  0.988734  0.968072  0.497273  1
  Fe  Fe129  1  0.873289  0.282449  0.518088  1
  Fe  Fe130  1  0.264330  0.291846  0.507672  1
  Fe  Fe131  1  0.597663  0.958513  0.507672  1
  Fe  Fe132  1  0.930996  0.625179  0.507672  1
  Fe  Fe133  1  0.322067  0.634739  0.497273  1
  Fe  Fe134  1  0.206622  0.949115  0.518088  1
  Fe  Fe135  1  0.539955  0.615782  0.518088  1
  Fe  Fe136  1  0.732869  0.461860  0.504050  1
  Fe  Fe137  1  0.066203  0.128527  0.504050  1
  Fe  Fe138  1  0.950807  0.442824  0.524844  1
  Fe  Fe139  1  0.341851  0.452342  0.514448  1
  Fe  Fe140  1  0.675185  0.119009  0.514448  1
  Fe  Fe141  1  0.008518  0.785676  0.514448  1
  Fe  Fe142  1  0.399536  0.795194  0.504050  1
  Fe  Fe143  1  0.284140  0.109491  0.524844  1
  Fe  Fe144  1  0.617474  0.776157  0.524844  1
  Fe  Fe145  1  0.482243  0.272892  0.528471  1
  Fe  Fe146  1  0.815576  0.939558  0.528471  1
  Fe  Fe147  1  0.700119  0.253977  0.549274  1
  Fe  Fe148  1  0.091117  0.263386  0.538908  1
  Fe  Fe149  1  0.424450  0.930053  0.538908  1
  Fe  Fe150  1  0.757784  0.596719  0.538908  1
  Fe  Fe151  1  0.148910  0.606225  0.528471  1
  Fe  Fe152  1  0.033452  0.920643  0.549274  1
  Fe  Fe153  1  0.366786  0.587310  0.549274  1
  Fe  Fe154  1  0.559891  0.433429  0.535261  1
  Fe  Fe155  1  0.893224  0.100096  0.535261  1
  Fe  Fe156  1  0.777926  0.414477  0.556087  1
  Fe  Fe157  1  0.168759  0.423852  0.545645  1
  Fe  Fe158  1  0.502092  0.090519  0.545645  1
  Fe  Fe159  1  0.835425  0.757186  0.545645  1
  Fe  Fe160  1  0.226557  0.766762  0.535261  1
  Fe  Fe161  1  0.111260  0.081143  0.556087  1
  Fe  Fe162  1  0.444593  0.747810  0.556087  1
  Fe  Fe163  1  0.308882  0.244354  0.559688  1
  Fe  Fe164  1  0.642215  0.911021  0.559688  1
  Fe  Fe165  1  0.526881  0.225399  0.580481  1
  Fe  Fe166  1  0.917748  0.235085  0.570143  1
  Fe  Fe167  1  0.251081  0.901752  0.570143  1
  Fe  Fe168  1  0.584414  0.568419  0.570143  1
  Fe  Fe169  1  0.975548  0.577688  0.559688  1
  Fe  Fe170  1  0.860215  0.892066  0.580481  1
  Fe  Fe171  1  0.193548  0.558732  0.580481  1
  Fe  Fe172  1  0.386950  0.404917  0.566421  1
  Fe  Fe173  1  0.720284  0.071584  0.566421  1
  Fe  Fe174  1  0.605594  0.385958  0.587257  1
  Fe  Fe175  1  0.995883  0.395300  0.576866  1
  Fe  Fe176  1  0.329216  0.061966  0.576866  1
  Fe  Fe177  1  0.662549  0.728633  0.576866  1
  Fe  Fe178  1  0.053617  0.738250  0.566421  1
  Fe  Fe179  1  0.938927  0.052625  0.587257  1
  Fe  Fe180  1  0.272260  0.719292  0.587257  1
  Fe  Fe181  1  0.135268  0.215854  0.591045  1
  Fe  Fe182  1  0.468601  0.882521  0.591045  1
  Fe  Fe183  1  0.352890  0.196645  0.611654  1
  Fe  Fe184  1  0.744666  0.206503  0.601334  1
  Fe  Fe185  1  0.078000  0.873170  0.601334  1
  Fe  Fe186  1  0.411333  0.539837  0.601334  1
  Fe  Fe187  1  0.801935  0.549188  0.591045  1
  Fe  Fe188  1  0.686224  0.863312  0.611654  1
  Fe  Fe189  1  0.019557  0.529978  0.611654  1
  Fe  Fe190  1  0.214000  0.376291  0.597619  1
  Fe  Fe191  1  0.547333  0.042958  0.597619  1
  Fe  Fe192  1  0.432893  0.357919  0.618264  1
  Fe  Fe193  1  0.824048  0.367054  0.608249  1
  Fe  Fe194  1  0.157381  0.033721  0.608249  1
  Fe  Fe195  1  0.490715  0.700387  0.608249  1
  Fe  Fe196  1  0.880666  0.709625  0.597619  1
  Fe  Fe197  1  0.766226  0.024586  0.618264  1
  Fe  Fe198  1  0.099559  0.691252  0.618264  1
  Fe  Fe199  1  0.961644  0.187247  0.622293  1
  Fe  Fe200  1  0.294978  0.853914  0.622293  1
  Fe  Fe201  1  0.178316  0.168532  0.643534  1
  Fe  Fe202  1  0.570645  0.177629  0.632519  1
  Fe  Fe203  1  0.903979  0.844295  0.632519  1
  Fe  Fe204  1  0.237312  0.510962  0.632519  1
  Fe  Fe205  1  0.628311  0.520581  0.622293  1
  Fe  Fe206  1  0.511649  0.835199  0.643534  1
  Fe  Fe207  1  0.844982  0.501866  0.643534  1
  Fe  Fe208  1  0.042084  0.347645  0.629014  1
  Fe  Fe209  1  0.375418  0.014312  0.629014  1
  Fe  Fe210  1  0.262345  0.328337  0.649485  1
  Fe  Fe211  1  0.652956  0.337908  0.639236  1
  Fe  Fe212  1  0.986290  0.004574  0.639236  1
  Fe  Fe213  1  0.319623  0.671241  0.639236  1
  Fe  Fe214  1  0.708751  0.680979  0.629014  1
  Fe  Fe215  1  0.595678  0.995003  0.649485  1
  Fe  Fe216  1  0.929012  0.661670  0.649485  1
  Fe  Fe217  1  0.786906  0.159233  0.653860  1
  Fe  Fe218  1  0.120239  0.825899  0.653860  1
  Fe  Fe219  1  1.005577  0.136928  0.674231  1
  Fe  Fe220  1  0.394604  0.148752  0.663588  1
  Fe  Fe221  1  0.727938  0.815418  0.663588  1
  Fe  Fe222  1  0.061271  0.482085  0.663588  1
  Fe  Fe223  1  0.453573  0.492566  0.653860  1
  Fe  Fe224  1  0.338911  0.803594  0.674231  1
  Fe  Fe225  1  0.672244  0.470261  0.674231  1
  Fe  Fe226  1  0.873659  0.317561  0.660531  1
  Fe  Fe227  1  0.206992  0.984228  0.660531  1
  Fe  Fe228  1  0.093140  0.303035  0.681716  1
  Fe  Fe229  1  0.481018  0.311337  0.669464  1
  Fe  Fe230  1  0.814351  0.978004  0.669464  1
  Fe  Fe231  1  0.147684  0.644670  0.669464  1
  Fe  Fe232  1  0.540325  0.650895  0.660531  1
  Fe  Fe233  1  0.426473  0.969702  0.681716  1
  Fe  Fe234  1  0.759806  0.636369  0.681716  1
  Fe  Fe235  1  0.606461  0.132106  0.685693  1
  Fe  Fe236  1  0.939794  0.798772  0.685693  1
  Fe  Fe237  1  0.831555  0.104486  0.707019  1
  Fe  Fe238  1  0.218978  0.121203  0.697026  1
  Fe  Fe239  1  0.552312  0.787870  0.697026  1
  Fe  Fe240  1  0.885645  0.454537  0.697026  1
  Fe  Fe241  1  0.273128  0.465439  0.685693  1
  Fe  Fe242  1  0.164888  0.771153  0.707019  1
  Fe  Fe243  1  0.498221  0.437819  0.707019  1
  Fe  Fe244  1  0.700902  0.290048  0.692374  1
  Fe  Fe245  1  0.034235  0.956714  0.692374  1
  Fe  Fe246  1  0.924235  0.263207  0.713576  1
  Fe  Fe247  1  0.319551  0.278654  0.702954  1
  Fe  Fe248  1  0.652884  0.945321  0.702954  1
  Fe  Fe249  1  0.986218  0.611987  0.702954  1
  Fe  Fe250  1  0.367568  0.623381  0.692374  1
  Fe  Fe251  1  0.257568  0.929874  0.713576  1
  Fe  Fe252  1  0.590901  0.596541  0.713576  1
