# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14757021
_cell_length_b   8.15363350
_cell_length_c   47.80322003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe112
_cell_volume   3111.51619959
_cell_formula_units_Z   112
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  0.420071  0.419972  0.363912  1
  Fe  Fe2  1  0.042366  0.042186  0.307179  1
  Fe  Fe3  1  0.975581  0.474060  0.333690  1
  Fe  Fe4  1  0.474122  0.975485  0.333693  1
  Fe  Fe5  1  0.725182  0.725117  0.333799  1
  Fe  Fe6  1  0.225360  0.225301  0.333927  1
  Fe  Fe7  1  0.290227  0.794996  0.307224  1
  Fe  Fe8  1  0.795165  0.290036  0.307222  1
  Fe  Fe9  1  0.450397  0.694176  0.349192  1
  Fe  Fe10  1  0.949610  0.198843  0.350305  1
  Fe  Fe11  1  0.006806  0.756014  0.319998  1
  Fe  Fe12  1  0.507746  0.262482  0.320481  1
  Fe  Fe13  1  0.694261  0.450309  0.349182  1
  Fe  Fe14  1  0.198934  0.949516  0.350307  1
  Fe  Fe15  1  0.262666  0.507666  0.320480  1
  Fe  Fe16  1  0.756086  0.006723  0.319998  1
  Fe  Fe17  1  0.317651  0.317586  0.418915  1
  Fe  Fe18  1  0.922542  0.922469  0.362444  1
  Fe  Fe19  1  0.869153  0.372864  0.391058  1
  Fe  Fe20  1  0.372934  0.869084  0.391062  1
  Fe  Fe21  1  0.621176  0.621086  0.391194  1
  Fe  Fe22  1  0.122067  0.121997  0.391505  1
  Fe  Fe23  1  0.172408  0.673066  0.362596  1
  Fe  Fe24  1  0.673147  0.172330  0.362597  1
  Fe  Fe25  1  0.343699  0.594649  0.405171  1
  Fe  Fe26  1  0.844732  0.094495  0.404988  1
  Fe  Fe27  1  0.896284  0.646809  0.376187  1
  Fe  Fe28  1  0.397441  0.144367  0.376403  1
  Fe  Fe29  1  0.594723  0.343624  0.405171  1
  Fe  Fe30  1  0.094561  0.844666  0.404988  1
  Fe  Fe31  1  0.144442  0.397371  0.376402  1
  Fe  Fe32  1  0.646882  0.896208  0.376188  1
  Fe  Fe33  1  0.213896  0.213849  0.475228  1
  Fe  Fe34  1  0.818318  0.818251  0.418740  1
  Fe  Fe35  1  0.766145  0.266191  0.447237  1
  Fe  Fe36  1  0.266250  0.766087  0.447237  1
  Fe  Fe37  1  0.516022  0.515960  0.447223  1
  Fe  Fe38  1  0.016530  0.016475  0.447207  1
  Fe  Fe39  1  0.067428  0.568860  0.418827  1
  Fe  Fe40  1  0.568923  0.067361  0.418828  1
  Fe  Fe41  1  0.239681  0.489980  0.461149  1
  Fe  Fe42  1  0.740392  0.989833  0.461143  1
  Fe  Fe43  1  0.792161  0.542812  0.433208  1
  Fe  Fe44  1  0.293443  0.041466  0.433171  1
  Fe  Fe45  1  0.490033  0.239626  0.461149  1
  Fe  Fe46  1  0.989889  0.740338  0.461143  1
  Fe  Fe47  1  0.041524  0.293385  0.433170  1
  Fe  Fe48  1  0.542879  0.792092  0.433208  1
  Fe  Fe49  1  0.109502  0.109471  0.531529  1
  Fe  Fe50  1  0.714113  0.714059  0.475325  1
  Fe  Fe51  1  0.661833  0.161703  0.503388  1
  Fe  Fe52  1  0.161747  0.661791  0.503387  1
  Fe  Fe53  1  0.411750  0.411707  0.503368  1
  Fe  Fe54  1  0.911899  0.911855  0.503400  1
  Fe  Fe55  1  0.963786  0.464369  0.475318  1
  Fe  Fe56  1  0.464420  0.963734  0.475319  1
  Fe  Fe57  1  0.135627  0.385546  0.517399  1
  Fe  Fe58  1  0.635769  0.885639  0.517463  1
  Fe  Fe59  1  0.687854  0.437965  0.489412  1
  Fe  Fe60  1  0.188142  0.937795  0.489388  1
  Fe  Fe61  1  0.385583  0.135589  0.517399  1
  Fe  Fe62  1  0.885680  0.635728  0.517462  1
  Fe  Fe63  1  0.937840  0.188096  0.489388  1
  Fe  Fe64  1  0.438014  0.687806  0.489412  1
  Fe  Fe65  1  0.005082  0.005062  0.587992  1
  Fe  Fe66  1  0.609804  0.609765  0.531638  1
  Fe  Fe67  1  0.557054  0.057295  0.559531  1
  Fe  Fe68  1  0.057323  0.557028  0.559531  1
  Fe  Fe69  1  0.307280  0.307257  0.559447  1
  Fe  Fe70  1  0.807225  0.807193  0.559568  1
  Fe  Fe71  1  0.859789  0.359669  0.531625  1
  Fe  Fe72  1  0.359706  0.859753  0.531625  1
  Fe  Fe73  1  0.032042  0.280397  0.573803  1
  Fe  Fe74  1  0.531427  0.781892  0.573909  1
  Fe  Fe75  1  0.583782  0.333578  0.545589  1
  Fe  Fe76  1  0.083516  0.833534  0.545634  1
  Fe  Fe77  1  0.280416  0.032023  0.573802  1
  Fe  Fe78  1  0.781921  0.531395  0.573909  1
  Fe  Fe79  1  0.833564  0.083483  0.545635  1
  Fe  Fe80  1  0.333611  0.583751  0.545589  1
  Fe  Fe81  1  0.899153  0.899140  0.644068  1
  Fe  Fe82  1  0.506010  0.505988  0.587790  1
  Fe  Fe83  1  0.450238  0.955039  0.616004  1
  Fe  Fe84  1  0.955049  0.450231  0.616008  1
  Fe  Fe85  1  0.203173  0.203163  0.616430  1
  Fe  Fe86  1  0.703353  0.703319  0.616239  1
  Fe  Fe87  1  0.756019  0.255368  0.587884  1
  Fe  Fe88  1  0.255391  0.756001  0.587883  1
  Fe  Fe89  1  0.928050  0.175717  0.630525  1
  Fe  Fe90  1  0.428468  0.678441  0.630335  1
  Fe  Fe91  1  0.478265  0.228977  0.601329  1
  Fe  Fe92  1  0.978320  0.728551  0.601595  1
  Fe  Fe93  1  0.175730  0.928042  0.630524  1
  Fe  Fe94  1  0.678450  0.428452  0.630336  1
  Fe  Fe95  1  0.728570  0.978298  0.601595  1
  Fe  Fe96  1  0.228985  0.478258  0.601330  1
  Fe  Fe97  1  0.779564  0.779654  0.699371  1
  Fe  Fe98  1  0.402250  0.402264  0.642501  1
  Fe  Fe99  1  0.345787  0.845158  0.672840  1
  Fe  Fe100  1  0.845163  0.345751  0.672842  1
  Fe  Fe101  1  0.094305  0.094300  0.673075  1
  Fe  Fe102  1  0.597357  0.597351  0.673006  1
  Fe  Fe103  1  0.651228  0.153205  0.642658  1
  Fe  Fe104  1  0.153201  0.651237  0.642659  1
  Fe  Fe105  1  0.807013  0.065057  0.686197  1
  Fe  Fe106  1  0.311038  0.558504  0.685683  1
  Fe  Fe107  1  0.375478  0.127391  0.658911  1
  Fe  Fe108  1  0.879819  0.620382  0.657668  1
  Fe  Fe109  1  0.065057  0.807112  0.686197  1
  Fe  Fe110  1  0.558412  0.311111  0.685682  1
  Fe  Fe111  1  0.620390  0.879806  0.657659  1
  Fe  Fe112  1  0.127409  0.375463  0.658912  1
