# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19903863
_cell_length_b   12.54156424
_cell_length_c   41.56526183
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.20953431
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe144
_cell_volume   3750.02117528
_cell_formula_units_Z   144
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  0.291329  0.365121  0.330936  1
  Fe  Fe2  1  0.351157  0.016249  0.366693  1
  Fe  Fe3  1  0.322379  0.690331  0.348404  1
  Fe  Fe4  1  0.624662  0.031788  0.330936  1
  Fe  Fe5  1  0.684490  0.682916  0.366693  1
  Fe  Fe6  1  0.957996  0.698455  0.330936  1
  Fe  Fe7  1  0.655713  0.356998  0.348404  1
  Fe  Fe8  1  0.017824  0.349583  0.366693  1
  Fe  Fe9  1  -0.010954  0.023664  0.348404  1
  Fe  Fe10  1  0.457996  0.198455  0.330936  1
  Fe  Fe11  1  0.517824  0.849583  0.366693  1
  Fe  Fe12  1  0.489046  0.523664  0.348404  1
  Fe  Fe13  1  0.791329  0.865121  0.330936  1
  Fe  Fe14  1  0.851157  0.516249  0.366693  1
  Fe  Fe15  1  0.124662  0.531788  0.330936  1
  Fe  Fe16  1  0.822379  0.190331  0.348404  1
  Fe  Fe17  1  0.184490  0.182916  0.366693  1
  Fe  Fe18  1  0.155713  0.856998  0.348404  1
  Fe  Fe19  1  0.391925  0.333450  0.385890  1
  Fe  Fe20  1  0.456860  0.977180  0.422229  1
  Fe  Fe21  1  0.423010  0.655796  0.404024  1
  Fe  Fe22  1  0.725258  1.000117  0.385890  1
  Fe  Fe23  1  0.790194  0.643847  0.422229  1
  Fe  Fe24  1  0.058592  0.666783  0.385890  1
  Fe  Fe25  1  0.756343  0.322462  0.404024  1
  Fe  Fe26  1  0.123527  0.310513  0.422229  1
  Fe  Fe27  1  0.089677  0.989129  0.404024  1
  Fe  Fe28  1  0.558592  0.166783  0.385890  1
  Fe  Fe29  1  0.623527  0.810513  0.422229  1
  Fe  Fe30  1  0.589677  0.489129  0.404024  1
  Fe  Fe31  1  0.891925  0.833450  0.385890  1
  Fe  Fe32  1  0.956860  0.477180  0.422229  1
  Fe  Fe33  1  0.225258  0.500117  0.385890  1
  Fe  Fe34  1  0.923010  0.155796  0.404024  1
  Fe  Fe35  1  0.290194  0.143847  0.422229  1
  Fe  Fe36  1  0.256343  0.822462  0.404024  1
  Fe  Fe37  1  0.492252  0.297538  0.441204  1
  Fe  Fe38  1  0.559656  0.940314  0.477894  1
  Fe  Fe39  1  0.526043  0.619108  0.459476  1
  Fe  Fe40  1  0.825586  0.964205  0.441204  1
  Fe  Fe41  1  0.892989  0.606981  0.477894  1
  Fe  Fe42  1  0.158919  0.630872  0.441204  1
  Fe  Fe43  1  0.859377  0.285775  0.459476  1
  Fe  Fe44  1  0.226323  0.273647  0.477894  1
  Fe  Fe45  1  0.192710  0.952441  0.459476  1
  Fe  Fe46  1  0.658919  0.130872  0.441204  1
  Fe  Fe47  1  0.726323  0.773647  0.477894  1
  Fe  Fe48  1  0.692710  0.452441  0.459476  1
  Fe  Fe49  1  -0.007748  0.797538  0.441204  1
  Fe  Fe50  1  0.059656  0.440314  0.477894  1
  Fe  Fe51  1  0.325586  0.464205  0.441204  1
  Fe  Fe52  1  0.026043  0.119108  0.459476  1
  Fe  Fe53  1  0.392989  0.106981  0.477894  1
  Fe  Fe54  1  0.359377  0.785775  0.459476  1
  Fe  Fe55  1  0.594625  0.261122  0.496578  1
  Fe  Fe56  1  0.662426  0.903627  0.533421  1
  Fe  Fe57  1  0.628452  0.582424  0.514988  1
  Fe  Fe58  1  0.927958  0.927788  0.496578  1
  Fe  Fe59  1  -0.004241  0.570294  0.533421  1
  Fe  Fe60  1  0.261291  0.594455  0.496578  1
  Fe  Fe61  1  0.961785  0.249091  0.514988  1
  Fe  Fe62  1  0.329092  0.236960  0.533421  1
  Fe  Fe63  1  0.295118  0.915758  0.514988  1
  Fe  Fe64  1  0.761291  0.094455  0.496578  1
  Fe  Fe65  1  0.829092  0.736960  0.533421  1
  Fe  Fe66  1  0.795118  0.415758  0.514988  1
  Fe  Fe67  1  0.094625  0.761122  0.496578  1
  Fe  Fe68  1  0.162426  0.403627  0.533421  1
  Fe  Fe69  1  0.427958  0.427788  0.496578  1
  Fe  Fe70  1  0.128452  0.082424  0.514988  1
  Fe  Fe71  1  0.495759  0.070294  0.533421  1
  Fe  Fe72  1  0.461785  0.749091  0.514988  1
  Fe  Fe73  1  0.697048  0.224545  0.552052  1
  Fe  Fe74  1  0.764850  0.867050  0.588896  1
  Fe  Fe75  1  0.731023  0.545747  0.570486  1
  Fe  Fe76  1  0.030382  0.891211  0.552052  1
  Fe  Fe77  1  0.098183  0.533717  0.588896  1
  Fe  Fe78  1  0.363715  0.557878  0.552052  1
  Fe  Fe79  1  0.064356  0.212414  0.570486  1
  Fe  Fe80  1  0.431516  0.200383  0.588896  1
  Fe  Fe81  1  0.397689  0.879081  0.570486  1
  Fe  Fe82  1  0.863715  0.057878  0.552052  1
  Fe  Fe83  1  0.931516  0.700383  0.588896  1
  Fe  Fe84  1  0.897689  0.379081  0.570486  1
  Fe  Fe85  1  0.197048  0.724545  0.552052  1
  Fe  Fe86  1  0.264850  0.367050  0.588896  1
  Fe  Fe87  1  0.530382  0.391211  0.552052  1
  Fe  Fe88  1  0.231023  0.045747  0.570486  1
  Fe  Fe89  1  0.598183  0.033717  0.588896  1
  Fe  Fe90  1  0.564356  0.712414  0.570486  1
  Fe  Fe91  1  0.799818  0.187858  0.607580  1
  Fe  Fe92  1  0.867222  0.830633  0.644269  1
  Fe  Fe93  1  0.833431  0.509064  0.625998  1
  Fe  Fe94  1  0.133152  0.854524  0.607580  1
  Fe  Fe95  1  0.200555  0.497300  0.644269  1
  Fe  Fe96  1  0.466485  0.521191  0.607580  1
  Fe  Fe97  1  0.166764  0.175730  0.625998  1
  Fe  Fe98  1  0.533889  0.163967  0.644269  1
  Fe  Fe99  1  0.500098  0.842397  0.625998  1
  Fe  Fe100  1  0.966485  0.021191  0.607580  1
  Fe  Fe101  1  0.033889  0.663967  0.644269  1
  Fe  Fe102  1  0.000098  0.342397  0.625998  1
  Fe  Fe103  1  0.299818  0.687858  0.607580  1
  Fe  Fe104  1  0.367222  0.330633  0.644269  1
  Fe  Fe105  1  0.633152  0.354524  0.607580  1
  Fe  Fe106  1  0.333431  1.009064  0.625998  1
  Fe  Fe107  1  0.700555  0.997300  0.644269  1
  Fe  Fe108  1  0.666764  0.675730  0.625998  1
  Fe  Fe109  1  0.902614  0.150992  0.663245  1
  Fe  Fe110  1  0.967549  0.794722  0.699583  1
  Fe  Fe111  1  0.936464  0.472376  0.681450  1
  Fe  Fe112  1  0.235947  0.817658  0.663245  1
  Fe  Fe113  1  0.300883  0.461388  0.699583  1
  Fe  Fe114  1  0.569280  0.484325  0.663245  1
  Fe  Fe115  1  0.269798  0.139043  0.681450  1
  Fe  Fe116  1  0.634216  0.128055  0.699583  1
  Fe  Fe117  1  0.603131  0.805709  0.681450  1
  Fe  Fe118  1  0.069280  0.984325  0.663245  1
  Fe  Fe119  1  0.134216  0.628055  0.699583  1
  Fe  Fe120  1  0.103131  0.305709  0.681450  1
  Fe  Fe121  1  0.402614  0.650992  0.663245  1
  Fe  Fe122  1  0.467549  0.294722  0.699583  1
  Fe  Fe123  1  0.735947  0.317658  0.663245  1
  Fe  Fe124  1  0.436464  0.972376  0.681450  1
  Fe  Fe125  1  0.800883  0.961388  0.699583  1
  Fe  Fe126  1  0.769798  0.639043  0.681450  1
  Fe  Fe127  1  0.008317  0.111923  0.718781  1
  Fe  Fe128  1  0.068145  0.763050  0.754538  1
  Fe  Fe129  1  0.037095  0.437841  0.737070  1
  Fe  Fe130  1  0.341651  0.778589  0.718781  1
  Fe  Fe131  1  0.401479  0.429717  0.754538  1
  Fe  Fe132  1  0.674984  0.445256  0.718781  1
  Fe  Fe133  1  0.370428  0.104507  0.737070  1
  Fe  Fe134  1  0.734812  0.096384  0.754538  1
  Fe  Fe135  1  0.703761  0.771174  0.737070  1
  Fe  Fe136  1  0.174984  0.945256  0.718781  1
  Fe  Fe137  1  0.234812  0.596384  0.754538  1
  Fe  Fe138  1  0.203761  0.271174  0.737070  1
  Fe  Fe139  1  0.508317  0.611923  0.718781  1
  Fe  Fe140  1  0.568145  0.263050  0.754538  1
  Fe  Fe141  1  0.841651  0.278589  0.718781  1
  Fe  Fe142  1  0.537095  0.937841  0.737070  1
  Fe  Fe143  1  0.901479  0.929717  0.754538  1
  Fe  Fe144  1  0.870428  0.604507  0.737070  1
