# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19824993
_cell_length_b   12.53835675
_cell_length_c   41.57586715
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.20953313
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe144
_cell_volume   3749.60784539
_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  0.291405  0.365175  0.330822  1
  Fe  Fe2  1  0.351244  0.016327  0.366578  1
  Fe  Fe3  1  0.322474  0.690406  0.348288  1
  Fe  Fe4  1  0.624738  0.031842  0.330822  1
  Fe  Fe5  1  0.684577  0.682994  0.366578  1
  Fe  Fe6  1  0.958071  0.698508  0.330822  1
  Fe  Fe7  1  0.655808  0.357072  0.348288  1
  Fe  Fe8  1  0.017910  0.349660  0.366578  1
  Fe  Fe9  1  -0.010859  0.023739  0.348288  1
  Fe  Fe10  1  0.458071  0.198508  0.330822  1
  Fe  Fe11  1  0.517910  0.849660  0.366578  1
  Fe  Fe12  1  0.489141  0.523739  0.348288  1
  Fe  Fe13  1  0.791405  0.865175  0.330822  1
  Fe  Fe14  1  0.851244  0.516327  0.366578  1
  Fe  Fe15  1  0.124738  0.531842  0.330822  1
  Fe  Fe16  1  0.822474  0.190406  0.348288  1
  Fe  Fe17  1  0.184577  0.182994  0.366578  1
  Fe  Fe18  1  0.155808  0.857072  0.348288  1
  Fe  Fe19  1  0.392015  0.333532  0.385770  1
  Fe  Fe20  1  0.456943  0.977275  0.422106  1
  Fe  Fe21  1  0.423089  0.655885  0.403902  1
  Fe  Fe22  1  0.725348  1.000199  0.385770  1
  Fe  Fe23  1  0.790276  0.643941  0.422106  1
  Fe  Fe24  1  0.058681  0.666865  0.385770  1
  Fe  Fe25  1  0.756423  0.322551  0.403902  1
  Fe  Fe26  1  0.123610  0.310608  0.422106  1
  Fe  Fe27  1  0.089756  0.989218  0.403902  1
  Fe  Fe28  1  0.558681  0.166865  0.385770  1
  Fe  Fe29  1  0.623610  0.810608  0.422106  1
  Fe  Fe30  1  0.589756  0.489218  0.403902  1
  Fe  Fe31  1  0.892015  0.833532  0.385770  1
  Fe  Fe32  1  0.956943  0.477275  0.422106  1
  Fe  Fe33  1  0.225348  0.500199  0.385770  1
  Fe  Fe34  1  0.923089  0.155885  0.403902  1
  Fe  Fe35  1  0.290276  0.143941  0.422106  1
  Fe  Fe36  1  0.256423  0.822551  0.403902  1
  Fe  Fe37  1  0.492329  0.297638  0.441078  1
  Fe  Fe38  1  0.559727  0.940425  0.477763  1
  Fe  Fe39  1  0.526118  0.619214  0.459347  1
  Fe  Fe40  1  0.825662  0.964305  0.441078  1
  Fe  Fe41  1  0.893061  0.607092  0.477763  1
  Fe  Fe42  1  0.158995  0.630971  0.441078  1
  Fe  Fe43  1  0.859451  0.285880  0.459347  1
  Fe  Fe44  1  0.226394  0.273759  0.477763  1
  Fe  Fe45  1  0.192784  0.952547  0.459347  1
  Fe  Fe46  1  0.658995  0.130971  0.441078  1
  Fe  Fe47  1  0.726394  0.773759  0.477763  1
  Fe  Fe48  1  0.692784  0.452547  0.459347  1
  Fe  Fe49  1  -0.007671  0.797638  0.441078  1
  Fe  Fe50  1  0.059727  0.440425  0.477763  1
  Fe  Fe51  1  0.325662  0.464305  0.441078  1
  Fe  Fe52  1  0.026118  0.119214  0.459347  1
  Fe  Fe53  1  0.393061  0.107092  0.477763  1
  Fe  Fe54  1  0.359451  0.785880  0.459347  1
  Fe  Fe55  1  0.594693  0.261238  0.496445  1
  Fe  Fe56  1  0.662488  0.903755  0.533284  1
  Fe  Fe57  1  0.628517  0.582547  0.514853  1
  Fe  Fe58  1  0.928027  0.927905  0.496445  1
  Fe  Fe59  1  -0.004178  0.570422  0.533284  1
  Fe  Fe60  1  0.261360  0.594572  0.496445  1
  Fe  Fe61  1  0.961850  0.249213  0.514853  1
  Fe  Fe62  1  0.329155  0.237088  0.533284  1
  Fe  Fe63  1  0.295183  0.915880  0.514853  1
  Fe  Fe64  1  0.761360  0.094572  0.496445  1
  Fe  Fe65  1  0.829155  0.737088  0.533284  1
  Fe  Fe66  1  0.795183  0.415880  0.514853  1
  Fe  Fe67  1  0.094693  0.761238  0.496445  1
  Fe  Fe68  1  0.162488  0.403755  0.533284  1
  Fe  Fe69  1  0.428027  0.427905  0.496445  1
  Fe  Fe70  1  0.128517  0.082547  0.514853  1
  Fe  Fe71  1  0.495822  0.070422  0.533284  1
  Fe  Fe72  1  0.461850  0.749213  0.514853  1
  Fe  Fe73  1  0.697108  0.224678  0.551913  1
  Fe  Fe74  1  0.764903  0.867195  0.588752  1
  Fe  Fe75  1  0.731079  0.545886  0.570344  1
  Fe  Fe76  1  0.030441  0.891345  0.551913  1
  Fe  Fe77  1  0.098236  0.533862  0.588752  1
  Fe  Fe78  1  0.363775  0.558011  0.551913  1
  Fe  Fe79  1  0.064413  0.212553  0.570344  1
  Fe  Fe80  1  0.431570  0.200528  0.588752  1
  Fe  Fe81  1  0.397746  0.879220  0.570344  1
  Fe  Fe82  1  0.863775  0.058011  0.551913  1
  Fe  Fe83  1  0.931570  0.700528  0.588752  1
  Fe  Fe84  1  0.897746  0.379220  0.570344  1
  Fe  Fe85  1  0.197108  0.724678  0.551913  1
  Fe  Fe86  1  0.264903  0.367195  0.588752  1
  Fe  Fe87  1  0.530441  0.391345  0.551913  1
  Fe  Fe88  1  0.231079  0.045886  0.570344  1
  Fe  Fe89  1  0.598236  0.033862  0.588752  1
  Fe  Fe90  1  0.564413  0.712553  0.570344  1
  Fe  Fe91  1  0.799869  0.188008  0.607433  1
  Fe  Fe92  1  0.867268  0.830795  0.644118  1
  Fe  Fe93  1  0.833479  0.509220  0.625849  1
  Fe  Fe94  1  0.133202  0.854675  0.607433  1
  Fe  Fe95  1  0.200601  0.497462  0.644118  1
  Fe  Fe96  1  0.466536  0.521341  0.607433  1
  Fe  Fe97  1  0.166812  0.175886  0.625849  1
  Fe  Fe98  1  0.533934  0.164129  0.644118  1
  Fe  Fe99  1  0.500145  0.842553  0.625849  1
  Fe  Fe100  1  0.966536  0.021341  0.607433  1
  Fe  Fe101  1  0.033934  0.664129  0.644118  1
  Fe  Fe102  1  0.000145  0.342553  0.625849  1
  Fe  Fe103  1  0.299869  0.688008  0.607433  1
  Fe  Fe104  1  0.367268  0.330795  0.644118  1
  Fe  Fe105  1  0.633202  0.354675  0.607433  1
  Fe  Fe106  1  0.333479  1.009220  0.625849  1
  Fe  Fe107  1  0.700601  0.997462  0.644118  1
  Fe  Fe108  1  0.666812  0.675886  0.625849  1
  Fe  Fe109  1  0.902653  0.151158  0.663091  1
  Fe  Fe110  1  0.967582  0.794901  0.699426  1
  Fe  Fe111  1  0.936507  0.472549  0.681294  1
  Fe  Fe112  1  0.235987  0.817825  0.663091  1
  Fe  Fe113  1  0.300915  0.461568  0.699426  1
  Fe  Fe114  1  0.569320  0.484492  0.663091  1
  Fe  Fe115  1  0.269840  0.139215  0.681294  1
  Fe  Fe116  1  0.634248  0.128234  0.699426  1
  Fe  Fe117  1  0.603174  0.805882  0.681294  1
  Fe  Fe118  1  0.069320  0.984492  0.663091  1
  Fe  Fe119  1  0.134248  0.628234  0.699426  1
  Fe  Fe120  1  0.103174  0.305882  0.681294  1
  Fe  Fe121  1  0.402653  0.651158  0.663091  1
  Fe  Fe122  1  0.467582  0.294901  0.699426  1
  Fe  Fe123  1  0.735987  0.317825  0.663091  1
  Fe  Fe124  1  0.436507  0.972549  0.681294  1
  Fe  Fe125  1  0.800915  0.961568  0.699426  1
  Fe  Fe126  1  0.769840  0.639215  0.681294  1
  Fe  Fe127  1  0.008353  0.112106  0.718619  1
  Fe  Fe128  1  0.068192  0.763258  0.754374  1
  Fe  Fe129  1  0.037122  0.438028  0.736908  1
  Fe  Fe130  1  0.341686  0.778773  0.718619  1
  Fe  Fe131  1  0.401525  0.429925  0.754374  1
  Fe  Fe132  1  0.675019  0.445439  0.718619  1
  Fe  Fe133  1  0.370455  0.104694  0.736908  1
  Fe  Fe134  1  0.734858  0.096592  0.754374  1
  Fe  Fe135  1  0.703789  0.771361  0.736908  1
  Fe  Fe136  1  0.175019  0.945439  0.718619  1
  Fe  Fe137  1  0.234858  0.596592  0.754374  1
  Fe  Fe138  1  0.203789  0.271361  0.736908  1
  Fe  Fe139  1  0.508353  0.612106  0.718619  1
  Fe  Fe140  1  0.568192  0.263258  0.754374  1
  Fe  Fe141  1  0.841686  0.278773  0.718619  1
  Fe  Fe142  1  0.537122  0.938028  0.736908  1
  Fe  Fe143  1  0.901525  0.929925  0.754374  1
  Fe  Fe144  1  0.870455  0.604694  0.736908  1
