# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19407502
_cell_length_b   12.54380904
_cell_length_c   41.59433915
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.20953186
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe144
_cell_volume   3750.72837503
_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  0.292013  0.364957  0.330650  1
  Fe  Fe2  1  0.351800  0.016107  0.366398  1
  Fe  Fe3  1  0.323101  0.690169  0.348111  1
  Fe  Fe4  1  0.625346  0.031624  0.330650  1
  Fe  Fe5  1  0.685134  0.682774  0.366398  1
  Fe  Fe6  1  0.958679  0.698291  0.330650  1
  Fe  Fe7  1  0.656435  0.356835  0.348111  1
  Fe  Fe8  1  0.018467  0.349440  0.366398  1
  Fe  Fe9  1  -0.010232  0.023502  0.348111  1
  Fe  Fe10  1  0.458679  0.198291  0.330650  1
  Fe  Fe11  1  0.518467  0.849440  0.366398  1
  Fe  Fe12  1  0.489768  0.523502  0.348111  1
  Fe  Fe13  1  0.792013  0.864957  0.330650  1
  Fe  Fe14  1  0.851800  0.516107  0.366398  1
  Fe  Fe15  1  0.125346  0.531624  0.330650  1
  Fe  Fe16  1  0.823101  0.190169  0.348111  1
  Fe  Fe17  1  0.185134  0.182774  0.366398  1
  Fe  Fe18  1  0.156435  0.856835  0.348111  1
  Fe  Fe19  1  0.392562  0.333309  0.385580  1
  Fe  Fe20  1  0.457421  0.977051  0.421905  1
  Fe  Fe21  1  0.423593  0.655661  0.403708  1
  Fe  Fe22  1  0.725895  0.999975  0.385580  1
  Fe  Fe23  1  0.790754  0.643717  0.421905  1
  Fe  Fe24  1  0.059229  0.666642  0.385580  1
  Fe  Fe25  1  0.756927  0.322327  0.403708  1
  Fe  Fe26  1  0.124088  0.310384  0.421905  1
  Fe  Fe27  1  0.090260  0.988994  0.403708  1
  Fe  Fe28  1  0.559229  0.166642  0.385580  1
  Fe  Fe29  1  0.624088  0.810384  0.421905  1
  Fe  Fe30  1  0.590260  0.488994  0.403708  1
  Fe  Fe31  1  0.892562  0.833309  0.385580  1
  Fe  Fe32  1  0.957421  0.477051  0.421905  1
  Fe  Fe33  1  0.225895  0.499975  0.385580  1
  Fe  Fe34  1  0.923593  0.155661  0.403708  1
  Fe  Fe35  1  0.290754  0.143717  0.421905  1
  Fe  Fe36  1  0.256927  0.822327  0.403708  1
  Fe  Fe37  1  0.492769  0.297416  0.440870  1
  Fe  Fe38  1  0.560105  0.940203  0.477544  1
  Fe  Fe39  1  0.526528  0.618991  0.459134  1
  Fe  Fe40  1  0.826103  0.964083  0.440870  1
  Fe  Fe41  1  0.893439  0.606869  0.477544  1
  Fe  Fe42  1  0.159436  0.630750  0.440870  1
  Fe  Fe43  1  0.859861  0.285658  0.459134  1
  Fe  Fe44  1  0.226772  0.273536  0.477544  1
  Fe  Fe45  1  0.193195  0.952325  0.459134  1
  Fe  Fe46  1  0.659436  0.130750  0.440870  1
  Fe  Fe47  1  0.726772  0.773536  0.477544  1
  Fe  Fe48  1  0.693195  0.452325  0.459134  1
  Fe  Fe49  1  -0.007231  0.797416  0.440870  1
  Fe  Fe50  1  0.060105  0.440203  0.477544  1
  Fe  Fe51  1  0.326103  0.464083  0.440870  1
  Fe  Fe52  1  0.026528  0.118991  0.459134  1
  Fe  Fe53  1  0.393439  0.106869  0.477544  1
  Fe  Fe54  1  0.359861  0.785658  0.459134  1
  Fe  Fe55  1  0.595037  0.261017  0.496219  1
  Fe  Fe56  1  0.662769  0.903534  0.533046  1
  Fe  Fe57  1  0.628829  0.582325  0.514621  1
  Fe  Fe58  1  0.928371  0.927684  0.496219  1
  Fe  Fe59  1  -0.003898  0.570200  0.533046  1
  Fe  Fe60  1  0.261704  0.594350  0.496219  1
  Fe  Fe61  1  0.962162  0.248992  0.514621  1
  Fe  Fe62  1  0.329436  0.236867  0.533046  1
  Fe  Fe63  1  0.295496  0.915659  0.514621  1
  Fe  Fe64  1  0.761704  0.094350  0.496219  1
  Fe  Fe65  1  0.829436  0.736867  0.533046  1
  Fe  Fe66  1  0.795496  0.415659  0.514621  1
  Fe  Fe67  1  0.095037  0.761017  0.496219  1
  Fe  Fe68  1  0.162769  0.403534  0.533046  1
  Fe  Fe69  1  0.428371  0.427684  0.496219  1
  Fe  Fe70  1  0.128829  0.082325  0.514621  1
  Fe  Fe71  1  0.496102  0.070200  0.533046  1
  Fe  Fe72  1  0.462162  0.748992  0.514621  1
  Fe  Fe73  1  0.697354  0.224458  0.551668  1
  Fe  Fe74  1  0.765086  0.866974  0.588495  1
  Fe  Fe75  1  0.731294  0.545666  0.570093  1
  Fe  Fe76  1  0.030688  0.891125  0.551668  1
  Fe  Fe77  1  0.098419  0.533641  0.588495  1
  Fe  Fe78  1  0.364021  0.557791  0.551668  1
  Fe  Fe79  1  0.064628  0.212333  0.570093  1
  Fe  Fe80  1  0.431752  0.200308  0.588495  1
  Fe  Fe81  1  0.397961  0.878999  0.570093  1
  Fe  Fe82  1  0.864021  0.057791  0.551668  1
  Fe  Fe83  1  0.931752  0.700308  0.588495  1
  Fe  Fe84  1  0.897961  0.378999  0.570093  1
  Fe  Fe85  1  0.197354  0.724458  0.551668  1
  Fe  Fe86  1  0.265086  0.366974  0.588495  1
  Fe  Fe87  1  0.530688  0.391125  0.551668  1
  Fe  Fe88  1  0.231294  0.045666  0.570093  1
  Fe  Fe89  1  0.598419  0.033641  0.588495  1
  Fe  Fe90  1  0.564628  0.712333  0.570093  1
  Fe  Fe91  1  0.800018  0.187789  0.607170  1
  Fe  Fe92  1  0.867354  0.830575  0.643844  1
  Fe  Fe93  1  0.833595  0.509000  0.625580  1
  Fe  Fe94  1  0.133351  0.854456  0.607170  1
  Fe  Fe95  1  0.200687  0.497242  0.643844  1
  Fe  Fe96  1  0.466685  0.521122  0.607170  1
  Fe  Fe97  1  0.166929  0.175667  0.625580  1
  Fe  Fe98  1  0.534021  0.163909  0.643844  1
  Fe  Fe99  1  0.500262  0.842334  0.625580  1
  Fe  Fe100  1  0.966685  0.021122  0.607170  1
  Fe  Fe101  1  0.034021  0.663909  0.643844  1
  Fe  Fe102  1  0.000262  0.342334  0.625580  1
  Fe  Fe103  1  0.300018  0.687789  0.607170  1
  Fe  Fe104  1  0.367354  0.330575  0.643844  1
  Fe  Fe105  1  0.633351  0.354456  0.607170  1
  Fe  Fe106  1  0.333595  1.009000  0.625580  1
  Fe  Fe107  1  0.700687  0.997242  0.643844  1
  Fe  Fe108  1  0.666929  0.675667  0.625580  1
  Fe  Fe109  1  0.902702  0.150941  0.662809  1
  Fe  Fe110  1  0.967561  0.794683  0.699134  1
  Fe  Fe111  1  0.936530  0.472331  0.681006  1
  Fe  Fe112  1  0.236035  0.817607  0.662809  1
  Fe  Fe113  1  0.300895  0.461350  0.699134  1
  Fe  Fe114  1  0.569369  0.484274  0.662809  1
  Fe  Fe115  1  0.269863  0.138998  0.681006  1
  Fe  Fe116  1  0.634228  0.128016  0.699134  1
  Fe  Fe117  1  0.603197  0.805664  0.681006  1
  Fe  Fe118  1  0.069369  0.984274  0.662809  1
  Fe  Fe119  1  0.134228  0.628016  0.699134  1
  Fe  Fe120  1  0.103197  0.305664  0.681006  1
  Fe  Fe121  1  0.402702  0.650941  0.662809  1
  Fe  Fe122  1  0.467561  0.294683  0.699134  1
  Fe  Fe123  1  0.736035  0.317607  0.662809  1
  Fe  Fe124  1  0.436530  0.972331  0.681006  1
  Fe  Fe125  1  0.800895  0.961350  0.699134  1
  Fe  Fe126  1  0.769863  0.638998  0.681006  1
  Fe  Fe127  1  0.008323  0.111885  0.718316  1
  Fe  Fe128  1  0.068111  0.763034  0.754064  1
  Fe  Fe129  1  0.037022  0.437823  0.736603  1
  Fe  Fe130  1  0.341656  0.778551  0.718316  1
  Fe  Fe131  1  0.401444  0.429701  0.754064  1
  Fe  Fe132  1  0.674990  0.445218  0.718316  1
  Fe  Fe133  1  0.370355  0.104489  0.736603  1
  Fe  Fe134  1  0.734777  0.096368  0.754064  1
  Fe  Fe135  1  0.703689  0.771156  0.736603  1
  Fe  Fe136  1  0.174990  0.945218  0.718316  1
  Fe  Fe137  1  0.234777  0.596368  0.754064  1
  Fe  Fe138  1  0.203689  0.271156  0.736603  1
  Fe  Fe139  1  0.508323  0.611885  0.718316  1
  Fe  Fe140  1  0.568111  0.263034  0.754064  1
  Fe  Fe141  1  0.841656  0.278551  0.718316  1
  Fe  Fe142  1  0.537022  0.937823  0.736603  1
  Fe  Fe143  1  0.901444  0.929701  0.754064  1
  Fe  Fe144  1  0.870355  0.604489  0.736603  1
