# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57453949
_cell_length_b   8.57748581
_cell_length_c   47.22020690
_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   3304.46427825
_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  0.328818  0.663130  0.312832  1
  Fe  Fe2  1  0.774847  0.435368  0.277141  1
  Fe  Fe3  1  0.697190  0.701626  0.300568  1
  Fe  Fe4  1  0.066502  0.738419  0.288982  1
  Fe  Fe5  1  0.404024  0.400879  0.288982  1
  Fe  Fe6  1  0.736319  0.070714  0.289015  1
  Fe  Fe7  1  0.100955  0.109267  0.277142  1
  Fe  Fe8  1  0.035064  0.369415  0.300984  1
  Fe  Fe9  1  0.367274  0.031545  0.300569  1
  Fe  Fe10  1  0.210293  0.544509  0.350053  1
  Fe  Fe11  1  0.658117  0.325516  0.314745  1
  Fe  Fe12  1  0.582358  0.582882  0.338351  1
  Fe  Fe13  1  0.951077  0.622002  0.326476  1
  Fe  Fe14  1  0.287716  0.285354  0.326478  1
  Fe  Fe15  1  0.620405  0.954686  0.326775  1
  Fe  Fe16  1  0.991198  0.992437  0.314744  1
  Fe  Fe17  1  0.916150  0.250403  0.338216  1
  Fe  Fe18  1  0.248633  0.916606  0.338350  1
  Fe  Fe19  1  0.092933  0.427054  0.387591  1
  Fe  Fe20  1  0.541496  0.209054  0.351356  1
  Fe  Fe21  1  0.463791  0.465948  0.375438  1
  Fe  Fe22  1  0.836245  0.503908  0.363376  1
  Fe  Fe23  1  0.169718  0.170426  0.363377  1
  Fe  Fe24  1  0.502654  0.836840  0.363345  1
  Fe  Fe25  1  0.874838  0.875713  0.351355  1
  Fe  Fe26  1  0.798253  0.132409  0.375555  1
  Fe  Fe27  1  0.131795  0.797945  0.375437  1
  Fe  Fe28  1  0.975192  0.309219  0.424761  1
  Fe  Fe29  1  0.424651  0.091807  0.388205  1
  Fe  Fe30  1  0.347129  0.348092  0.412574  1
  Fe  Fe31  1  0.718893  0.387043  0.400331  1
  Fe  Fe32  1  0.052950  0.052980  0.400332  1
  Fe  Fe33  1  0.385886  0.719978  0.400410  1
  Fe  Fe34  1  0.757685  0.758775  0.388205  1
  Fe  Fe35  1  0.680596  0.014657  0.412658  1
  Fe  Fe36  1  0.014034  0.681188  0.412573  1
  Fe  Fe37  1  0.857883  0.191815  0.461900  1
  Fe  Fe38  1  0.307663  0.974915  0.425176  1
  Fe  Fe39  1  0.229841  0.230768  0.449653  1
  Fe  Fe40  1  0.602090  0.269684  0.437372  1
  Fe  Fe41  1  0.935687  0.936084  0.437372  1
  Fe  Fe42  1  0.268749  0.602746  0.437426  1
  Fe  Fe43  1  0.640888  0.641691  0.425176  1
  Fe  Fe44  1  0.563282  0.897248  0.449742  1
  Fe  Fe45  1  0.896804  0.563805  0.449653  1
  Fe  Fe46  1  0.740631  0.074469  0.498972  1
  Fe  Fe47  1  0.190570  0.857765  0.462178  1
  Fe  Fe48  1  0.112705  0.113432  0.486722  1
  Fe  Fe49  1  0.484930  0.152447  0.474416  1
  Fe  Fe50  1  0.818545  0.818831  0.474416  1
  Fe  Fe51  1  0.151623  0.485525  0.474471  1
  Fe  Fe52  1  0.523832  0.524504  0.462178  1
  Fe  Fe53  1  0.446050  0.779921  0.486799  1
  Fe  Fe54  1  0.779562  0.446574  0.486722  1
  Fe  Fe55  1  0.623495  0.957237  0.536007  1
  Fe  Fe56  1  0.073434  0.740536  0.499220  1
  Fe  Fe57  1  0.995520  0.996189  0.523771  1
  Fe  Fe58  1  0.367764  0.035178  0.511470  1
  Fe  Fe59  1  0.701372  0.701571  0.511470  1
  Fe  Fe60  1  0.034459  0.368266  0.511525  1
  Fe  Fe61  1  0.406698  0.407273  0.499219  1
  Fe  Fe62  1  0.328908  0.662684  0.523850  1
  Fe  Fe63  1  0.662413  0.329294  0.523771  1
  Fe  Fe64  1  0.506393  0.840040  0.572984  1
  Fe  Fe65  1  0.956218  0.623194  0.536290  1
  Fe  Fe66  1  0.878410  0.878952  0.560801  1
  Fe  Fe67  1  0.250475  0.917986  0.548530  1
  Fe  Fe68  1  0.584275  0.584186  0.548530  1
  Fe  Fe69  1  0.917302  0.251014  0.548588  1
  Fe  Fe70  1  0.289450  0.289962  0.536290  1
  Fe  Fe71  1  0.211819  0.545500  0.560886  1
  Fe  Fe72  1  0.545270  0.212088  0.560801  1
  Fe  Fe73  1  0.389580  0.723132  0.609947  1
  Fe  Fe74  1  0.838985  0.505723  0.573415  1
  Fe  Fe75  1  0.761134  0.761918  0.597793  1
  Fe  Fe76  1  0.133236  0.800696  0.585602  1
  Fe  Fe77  1  0.467080  0.466853  0.585601  1
  Fe  Fe78  1  0.800105  0.133723  0.585635  1
  Fe  Fe79  1  0.172074  0.172633  0.573415  1
  Fe  Fe80  1  0.095003  0.428589  0.597934  1
  Fe  Fe81  1  0.428331  0.094716  0.597793  1
  Fe  Fe82  1  0.272272  0.605728  0.646691  1
  Fe  Fe83  1  0.721333  0.387951  0.610578  1
  Fe  Fe84  1  0.644652  0.644647  0.634789  1
  Fe  Fe85  1  0.015246  0.684101  0.622696  1
  Fe  Fe86  1  0.350580  0.348767  0.622695  1
  Fe  Fe87  1  0.683094  0.016617  0.622689  1
  Fe  Fe88  1  0.054396  0.054888  0.610578  1
  Fe  Fe89  1  0.978021  0.311517  0.634825  1
  Fe  Fe90  1  0.311150  0.978140  0.634790  1
  Fe  Fe91  1  0.156184  0.489541  0.683411  1
  Fe  Fe92  1  0.604459  0.269381  0.648038  1
  Fe  Fe93  1  0.526295  0.527755  0.671281  1
  Fe  Fe94  1  0.898656  0.565680  0.659794  1
  Fe  Fe95  1  0.232252  0.232083  0.659793  1
  Fe  Fe96  1  0.565734  0.899168  0.659517  1
  Fe  Fe97  1  0.935925  0.937917  0.648038  1
  Fe  Fe98  1  0.862895  0.196287  0.671877  1
  Fe  Fe99  1  0.194361  0.859680  0.671282  1
  Fe  Fe100  1  0.042463  0.375708  0.720807  1
  Fe  Fe101  1  0.485734  0.151392  0.685384  1
  Fe  Fe102  1  0.410892  0.414252  0.709093  1
  Fe  Fe103  1  0.778605  0.451329  0.697441  1
  Fe  Fe104  1  0.118012  0.111921  0.697441  1
  Fe  Fe105  1  0.448481  0.781795  0.697086  1
  Fe  Fe106  1  0.818025  0.819102  0.685383  1
  Fe  Fe107  1  0.748177  0.081479  0.709200  1
  Fe  Fe108  1  0.080948  0.744172  0.709093  1
