# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.32260984
_cell_length_b   9.93602041
_cell_length_c   46.60415486
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   65.20772989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe168
_cell_volume   4759.81558272
_cell_formula_units_Z   168
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  0.239282  0.070941  0.297177  1
  Fe  Fe2  1  0.631850  0.084705  0.287390  1
  Fe  Fe3  1  0.852710  0.048916  0.306647  1
  Fe  Fe4  1  0.239282  0.570941  0.297177  1
  Fe  Fe5  1  0.631850  0.584705  0.287390  1
  Fe  Fe6  1  0.852710  0.548916  0.306647  1
  Fe  Fe7  1  0.285253  0.297555  0.308340  1
  Fe  Fe8  1  0.674040  0.314505  0.298291  1
  Fe  Fe9  1  0.062036  0.332523  0.289207  1
  Fe  Fe10  1  0.285253  0.797555  0.308340  1
  Fe  Fe11  1  0.674040  0.814505  0.298291  1
  Fe  Fe12  1  0.062036  0.832523  0.289207  1
  Fe  Fe13  1  0.076114  0.011722  0.327020  1
  Fe  Fe14  1  0.464163  0.030359  0.316596  1
  Fe  Fe15  1  0.688899  0.989926  0.337796  1
  Fe  Fe16  1  0.076114  0.511722  0.327020  1
  Fe  Fe17  1  0.464163  0.530359  0.316596  1
  Fe  Fe18  1  0.688899  0.489926  0.337796  1
  Fe  Fe19  1  0.123816  0.237952  0.339653  1
  Fe  Fe20  1  0.511025  0.257336  0.328665  1
  Fe  Fe21  1  0.897740  0.277378  0.318479  1
  Fe  Fe22  1  0.123816  0.737952  0.339653  1
  Fe  Fe23  1  0.511025  0.757336  0.328665  1
  Fe  Fe24  1  0.897740  0.777378  0.318479  1
  Fe  Fe25  1  0.913894  0.951363  0.358302  1
  Fe  Fe26  1  0.301396  0.970991  0.348022  1
  Fe  Fe27  1  0.525883  0.931666  0.368727  1
  Fe  Fe28  1  0.913894  0.451363  0.358302  1
  Fe  Fe29  1  0.301396  0.470991  0.348022  1
  Fe  Fe30  1  0.525883  0.431666  0.368727  1
  Fe  Fe31  1  0.961089  0.178840  0.370510  1
  Fe  Fe32  1  0.349236  0.198100  0.359979  1
  Fe  Fe33  1  0.736308  0.217082  0.349598  1
  Fe  Fe34  1  0.961089  0.678840  0.370510  1
  Fe  Fe35  1  0.349236  0.698100  0.359979  1
  Fe  Fe36  1  0.736308  0.717082  0.349598  1
  Fe  Fe37  1  0.750836  0.892574  0.389734  1
  Fe  Fe38  1  0.138487  0.912905  0.379267  1
  Fe  Fe39  1  0.363292  0.873160  0.400164  1
  Fe  Fe40  1  0.750836  0.392574  0.389734  1
  Fe  Fe41  1  0.138487  0.412905  0.379267  1
  Fe  Fe42  1  0.363292  0.373160  0.400164  1
  Fe  Fe43  1  0.798823  0.119870  0.401838  1
  Fe  Fe44  1  0.186529  0.139770  0.391517  1
  Fe  Fe45  1  0.573713  0.159202  0.380957  1
  Fe  Fe46  1  0.798823  0.619870  0.401838  1
  Fe  Fe47  1  0.186529  0.639770  0.391517  1
  Fe  Fe48  1  0.573713  0.659202  0.380957  1
  Fe  Fe49  1  0.588137  0.834125  0.421010  1
  Fe  Fe50  1  0.975770  0.853782  0.410550  1
  Fe  Fe51  1  0.200614  0.814759  0.431490  1
  Fe  Fe52  1  0.588137  0.334125  0.421010  1
  Fe  Fe53  1  0.975770  0.353782  0.410550  1
  Fe  Fe54  1  0.200614  0.314759  0.431490  1
  Fe  Fe55  1  0.636271  0.061389  0.433184  1
  Fe  Fe56  1  0.023748  0.081082  0.422747  1
  Fe  Fe57  1  0.411416  0.100422  0.412275  1
  Fe  Fe58  1  0.636271  0.561389  0.433184  1
  Fe  Fe59  1  0.023748  0.581082  0.422747  1
  Fe  Fe60  1  0.411416  0.600422  0.412275  1
  Fe  Fe61  1  0.425549  0.775498  0.452358  1
  Fe  Fe62  1  0.813081  0.795052  0.441906  1
  Fe  Fe63  1  0.037987  0.756049  0.462791  1
  Fe  Fe64  1  0.425549  0.275498  0.452358  1
  Fe  Fe65  1  0.813081  0.295052  0.441906  1
  Fe  Fe66  1  0.037987  0.256049  0.462791  1
  Fe  Fe67  1  0.473702  0.002759  0.464510  1
  Fe  Fe68  1  0.861227  0.022301  0.454065  1
  Fe  Fe69  1  0.248790  0.041901  0.443654  1
  Fe  Fe70  1  0.473702  0.502759  0.464510  1
  Fe  Fe71  1  0.861227  0.522301  0.454065  1
  Fe  Fe72  1  0.248790  0.541901  0.443654  1
  Fe  Fe73  1  0.262912  0.716946  0.483694  1
  Fe  Fe74  1  0.650470  0.736433  0.473232  1
  Fe  Fe75  1  0.875383  0.697374  0.494124  1
  Fe  Fe76  1  0.262912  0.216946  0.483694  1
  Fe  Fe77  1  0.650470  0.236433  0.473232  1
  Fe  Fe78  1  0.875383  0.197374  0.494124  1
  Fe  Fe79  1  0.311083  0.944171  0.495852  1
  Fe  Fe80  1  0.698633  0.963674  0.485401  1
  Fe  Fe81  1  0.086131  0.983294  0.474967  1
  Fe  Fe82  1  0.311083  0.444171  0.495852  1
  Fe  Fe83  1  0.698633  0.463674  0.485401  1
  Fe  Fe84  1  0.086131  0.483294  0.474967  1
  Fe  Fe85  1  0.100300  0.658317  0.515016  1
  Fe  Fe86  1  0.487850  0.677820  0.504565  1
  Fe  Fe87  1  0.712802  0.638696  0.525449  1
  Fe  Fe88  1  0.100300  0.158317  0.515016  1
  Fe  Fe89  1  0.487850  0.177820  0.504565  1
  Fe  Fe90  1  0.712802  0.138696  0.525449  1
  Fe  Fe91  1  0.148463  0.885558  0.527184  1
  Fe  Fe92  1  0.536021  0.905045  0.516722  1
  Fe  Fe93  1  0.923550  0.924617  0.506292  1
  Fe  Fe94  1  0.148463  0.385558  0.527184  1
  Fe  Fe95  1  0.536021  0.405045  0.516722  1
  Fe  Fe96  1  0.923550  0.424617  0.506292  1
  Fe  Fe97  1  0.937706  0.599690  0.546351  1
  Fe  Fe98  1  0.325231  0.619232  0.535906  1
  Fe  Fe99  1  0.550143  0.580090  0.556762  1
  Fe  Fe100  1  0.937706  0.099690  0.546351  1
  Fe  Fe101  1  0.325231  0.119232  0.535906  1
  Fe  Fe102  1  0.550143  0.080090  0.556762  1
  Fe  Fe103  1  0.985852  0.826939  0.558510  1
  Fe  Fe104  1  0.373385  0.846493  0.548058  1
  Fe  Fe105  1  0.760947  0.865942  0.537625  1
  Fe  Fe106  1  0.985852  0.326939  0.558510  1
  Fe  Fe107  1  0.373385  0.346493  0.548058  1
  Fe  Fe108  1  0.760947  0.365942  0.537625  1
  Fe  Fe109  1  0.775185  0.540909  0.577669  1
  Fe  Fe110  1  0.162662  0.560602  0.567232  1
  Fe  Fe111  1  0.387517  0.521569  0.588141  1
  Fe  Fe112  1  0.775185  0.040909  0.577669  1
  Fe  Fe113  1  0.162662  0.060602  0.567232  1
  Fe  Fe114  1  0.387517  0.021569  0.588141  1
  Fe  Fe115  1  0.823163  0.768209  0.589866  1
  Fe  Fe116  1  0.210796  0.787866  0.579407  1
  Fe  Fe117  1  0.598320  0.807232  0.568926  1
  Fe  Fe118  1  0.823163  0.268209  0.589866  1
  Fe  Fe119  1  0.210796  0.287866  0.579407  1
  Fe  Fe120  1  0.598320  0.307232  0.568926  1
  Fe  Fe121  1  0.612404  0.482221  0.608899  1
  Fe  Fe122  1  1.000110  0.502121  0.598578  1
  Fe  Fe123  1  0.225220  0.462789  0.619460  1
  Fe  Fe124  1  0.612404  0.982221  0.608899  1
  Fe  Fe125  1  1.000110  0.002121  0.598578  1
  Fe  Fe126  1  0.225220  0.962789  0.619460  1
  Fe  Fe127  1  0.660446  0.709086  0.621149  1
  Fe  Fe128  1  0.048097  0.729417  0.610682  1
  Fe  Fe129  1  0.435642  0.748831  0.600252  1
  Fe  Fe130  1  0.660446  0.209086  0.621149  1
  Fe  Fe131  1  0.048097  0.229417  0.610682  1
  Fe  Fe132  1  0.435642  0.248831  0.600252  1
  Fe  Fe133  1  0.449697  0.423891  0.640437  1
  Fe  Fe134  1  0.837844  0.443150  0.629906  1
  Fe  Fe135  1  0.062625  0.404908  0.650819  1
  Fe  Fe136  1  0.449697  0.923891  0.640437  1
  Fe  Fe137  1  0.837844  0.943150  0.629906  1
  Fe  Fe138  1  0.062625  0.904908  0.650819  1
  Fe  Fe139  1  0.497537  0.651000  0.652394  1
  Fe  Fe140  1  0.885039  0.670628  0.642114  1
  Fe  Fe141  1  0.273050  0.690325  0.631689  1
  Fe  Fe142  1  0.497537  0.151000  0.652394  1
  Fe  Fe143  1  0.885039  0.170628  0.642114  1
  Fe  Fe144  1  0.273050  0.190325  0.631689  1
  Fe  Fe145  1  0.287908  0.364655  0.671751  1
  Fe  Fe146  1  0.675117  0.384039  0.660763  1
  Fe  Fe147  1  0.901193  0.344613  0.681937  1
  Fe  Fe148  1  0.287908  0.864655  0.671751  1
  Fe  Fe149  1  0.675117  0.884039  0.660763  1
  Fe  Fe150  1  0.901193  0.844613  0.681937  1
  Fe  Fe151  1  0.334770  0.591632  0.683820  1
  Fe  Fe152  1  0.722819  0.610269  0.673397  1
  Fe  Fe153  1  0.110034  0.632065  0.662620  1
  Fe  Fe154  1  0.334770  0.091632  0.683820  1
  Fe  Fe155  1  0.722819  0.110269  0.673397  1
  Fe  Fe156  1  0.110034  0.132065  0.662620  1
  Fe  Fe157  1  0.124893  0.307486  0.702126  1
  Fe  Fe158  1  0.513680  0.324435  0.692076  1
  Fe  Fe159  1  0.736898  0.289468  0.711209  1
  Fe  Fe160  1  0.124893  0.807486  0.702126  1
  Fe  Fe161  1  0.513680  0.824435  0.692076  1
  Fe  Fe162  1  0.736898  0.789468  0.711209  1
  Fe  Fe163  1  0.167084  0.537286  0.713027  1
  Fe  Fe164  1  0.559651  0.551050  0.703239  1
  Fe  Fe165  1  0.946223  0.573075  0.693769  1
  Fe  Fe166  1  0.167084  0.037286  0.713027  1
  Fe  Fe167  1  0.559651  0.051050  0.703239  1
  Fe  Fe168  1  0.946223  0.073075  0.693769  1
