# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12698054
_cell_length_b   6.57783587
_cell_length_c   75.55345065
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe108
_cell_volume   2897.25153213
_cell_formula_units_Z   108
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  1.086875  1.136309  0.088610  1
  Fe  Fe2  1  0.420208  0.802975  0.088610  1
  Fe  Fe3  1  0.405962  1.070992  0.113331  1
  Fe  Fe4  1  0.720354  1.034358  0.089725  1
  Fe  Fe5  1  1.053687  0.701025  0.089725  1
  Fe  Fe6  1  0.387020  0.367692  0.089725  1
  Fe  Fe7  1  0.753541  0.469642  0.088610  1
  Fe  Fe8  1  0.739295  0.737659  0.113331  1
  Fe  Fe9  1  1.072628  0.404326  0.113331  1
  Fe  Fe10  1  1.060260  0.935792  0.115059  1
  Fe  Fe11  1  0.393593  0.602458  0.115059  1
  Fe  Fe12  1  0.391075  0.856072  0.140090  1
  Fe  Fe13  1  0.737498  0.986675  0.138950  1
  Fe  Fe14  1  1.070831  0.653342  0.138950  1
  Fe  Fe15  1  0.404164  0.320009  0.138950  1
  Fe  Fe16  1  0.726926  0.269125  0.115059  1
  Fe  Fe17  1  0.724409  0.522738  0.140090  1
  Fe  Fe18  1  1.057742  0.189405  0.140090  1
  Fe  Fe19  1  1.068705  0.906475  0.164225  1
  Fe  Fe20  1  0.402038  0.573142  0.164225  1
  Fe  Fe21  1  0.400361  0.823817  0.189605  1
  Fe  Fe22  1  0.723052  0.771734  0.165480  1
  Fe  Fe23  1  1.056385  0.438401  0.165480  1
  Fe  Fe24  1  0.389718  1.105068  0.165480  1
  Fe  Fe25  1  0.735372  0.239808  0.164225  1
  Fe  Fe26  1  0.733695  0.490484  0.189605  1
  Fe  Fe27  1  1.067028  0.157151  0.189605  1
  Fe  Fe28  1  1.054615  0.689826  0.190753  1
  Fe  Fe29  1  0.387949  0.356493  0.190753  1
  Fe  Fe30  1  0.386385  0.607088  0.216092  1
  Fe  Fe31  1  0.731970  0.741890  0.214924  1
  Fe  Fe32  1  1.065303  0.408557  0.214924  1
  Fe  Fe33  1  0.398636  1.075224  0.214924  1
  Fe  Fe34  1  0.721282  1.023159  0.190753  1
  Fe  Fe35  1  0.719719  0.273754  0.216092  1
  Fe  Fe36  1  1.053052  0.940421  0.216092  1
  Fe  Fe37  1  1.063672  0.659490  0.240263  1
  Fe  Fe38  1  0.397006  0.326157  0.240263  1
  Fe  Fe39  1  0.395368  0.577219  0.265589  1
  Fe  Fe40  1  0.718074  0.524811  0.241409  1
  Fe  Fe41  1  1.051407  0.191478  0.241409  1
  Fe  Fe42  1  0.384741  0.858145  0.241409  1
  Fe  Fe43  1  0.730339  0.992824  0.240263  1
  Fe  Fe44  1  0.728702  0.243886  0.265589  1
  Fe  Fe45  1  1.062035  0.910553  0.265589  1
  Fe  Fe46  1  1.049802  0.442386  0.266739  1
  Fe  Fe47  1  0.383135  1.109052  0.266739  1
  Fe  Fe48  1  0.381514  0.360045  0.292066  1
  Fe  Fe49  1  0.727082  0.494862  0.290919  1
  Fe  Fe50  1  1.060415  0.161528  0.290919  1
  Fe  Fe51  1  0.393749  0.828195  0.290919  1
  Fe  Fe52  1  0.716468  0.775719  0.266739  1
  Fe  Fe53  1  0.714847  1.026711  0.292066  1
  Fe  Fe54  1  1.048181  0.693378  0.292066  1
  Fe  Fe55  1  1.058798  0.412511  0.316248  1
  Fe  Fe56  1  0.392131  1.079177  0.316248  1
  Fe  Fe57  1  0.390510  0.330170  0.341574  1
  Fe  Fe58  1  0.713230  0.277694  0.317394  1
  Fe  Fe59  1  1.046563  0.944360  0.317394  1
  Fe  Fe60  1  0.379897  0.611027  0.317394  1
  Fe  Fe61  1  0.725465  0.745844  0.316248  1
  Fe  Fe62  1  0.723844  0.996836  0.341574  1
  Fe  Fe63  1  1.057177  0.663503  0.341574  1
  Fe  Fe64  1  1.044944  0.195336  0.342724  1
  Fe  Fe65  1  0.378277  0.862003  0.342724  1
  Fe  Fe66  1  0.376639  1.113065  0.368051  1
  Fe  Fe67  1  0.722238  0.247744  0.366904  1
  Fe  Fe68  1  1.055571  0.914411  0.366904  1
  Fe  Fe69  1  0.388905  0.581077  0.366904  1
  Fe  Fe70  1  0.711610  0.528669  0.342724  1
  Fe  Fe71  1  0.709973  0.779732  0.368051  1
  Fe  Fe72  1  1.043306  0.446399  0.368051  1
  Fe  Fe73  1  1.053927  0.165468  0.392222  1
  Fe  Fe74  1  0.387260  0.832135  0.392222  1
  Fe  Fe75  1  0.385696  1.082730  0.417560  1
  Fe  Fe76  1  0.708342  1.030665  0.393389  1
  Fe  Fe77  1  1.041676  0.697332  0.393389  1
  Fe  Fe78  1  0.375009  0.363998  0.393389  1
  Fe  Fe79  1  0.720593  0.498801  0.392222  1
  Fe  Fe80  1  0.719030  0.749396  0.417560  1
  Fe  Fe81  1  1.052363  0.416063  0.417560  1
  Fe  Fe82  1  1.039951  0.948738  0.418708  1
  Fe  Fe83  1  0.373284  0.615405  0.418708  1
  Fe  Fe84  1  0.371607  0.866080  0.444088  1
  Fe  Fe85  1  0.717260  1.000821  0.442833  1
  Fe  Fe86  1  1.050594  0.667488  0.442833  1
  Fe  Fe87  1  0.383927  0.334154  0.442833  1
  Fe  Fe88  1  0.706617  0.282071  0.418708  1
  Fe  Fe89  1  0.704940  0.532747  0.444088  1
  Fe  Fe90  1  1.038273  0.199414  0.444088  1
  Fe  Fe91  1  1.049237  0.916484  0.468223  1
  Fe  Fe92  1  0.382570  0.583150  0.468223  1
  Fe  Fe93  1  0.380052  0.836764  0.493255  1
  Fe  Fe94  1  0.702814  0.785880  0.469364  1
  Fe  Fe95  1  1.036147  0.452547  0.469364  1
  Fe  Fe96  1  0.369481  1.119214  0.469364  1
  Fe  Fe97  1  0.715903  0.249817  0.468223  1
  Fe  Fe98  1  0.713386  0.503430  0.493255  1
  Fe  Fe99  1  1.046719  0.170097  0.493255  1
  Fe  Fe100  1  1.034350  0.701563  0.494982  1
  Fe  Fe101  1  0.367683  0.368230  0.494982  1
  Fe  Fe102  1  0.353437  0.636247  0.519703  1
  Fe  Fe103  1  0.719958  0.738197  0.518588  1
  Fe  Fe104  1  1.053292  0.404864  0.518588  1
  Fe  Fe105  1  0.386625  1.071530  0.518588  1
  Fe  Fe106  1  0.701017  1.034896  0.494982  1
  Fe  Fe107  1  0.686770  0.302913  0.519703  1
  Fe  Fe108  1  1.020104  0.969580  0.519703  1
