# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26380122
_cell_length_b   6.27617500
_cell_length_c   61.84112992
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe90
_cell_volume   2418.95631348
_cell_formula_units_Z   90
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  0.715139  1.053778  0.205167  1
  Fe  Fe2  1  0.167682  0.824293  0.161787  1
  Fe  Fe3  1  0.077091  0.091215  0.190170  1
  Fe  Fe4  1  0.485829  0.506602  0.161780  1
  Fe  Fe5  1  0.417005  0.755681  0.191470  1
  Fe  Fe6  1  0.450927  0.119429  0.175186  1
  Fe  Fe7  1  0.752516  0.415767  0.190189  1
  Fe  Fe8  1  0.780760  0.789534  0.175186  1
  Fe  Fe9  1  0.118904  0.457643  0.175519  1
  Fe  Fe10  1  0.622985  0.961677  0.248465  1
  Fe  Fe11  1  1.047024  0.724684  0.204517  1
  Fe  Fe12  1  0.985092  0.994823  0.234132  1
  Fe  Fe13  1  0.385991  0.385710  0.204516  1
  Fe  Fe14  1  0.315273  0.653931  0.232851  1
  Fe  Fe15  1  0.349459  1.025313  0.219311  1
  Fe  Fe16  1  0.656171  0.323723  0.234134  1
  Fe  Fe17  1  0.686624  0.688148  0.219317  1
  Fe  Fe18  1  1.019686  0.358310  0.219523  1
  Fe  Fe19  1  0.522630  0.861174  0.293282  1
  Fe  Fe20  1  0.949811  0.627364  0.248557  1
  Fe  Fe21  1  0.893452  0.900601  0.277697  1
  Fe  Fe22  1  0.288706  0.288455  0.248562  1
  Fe  Fe23  1  0.220326  0.559033  0.277129  1
  Fe  Fe24  1  0.261185  0.911723  0.261712  1
  Fe  Fe25  1  0.561916  0.232171  0.277705  1
  Fe  Fe26  1  0.573184  0.599803  0.261708  1
  Fe  Fe27  1  0.928507  0.267207  0.264706  1
  Fe  Fe28  1  0.443325  0.782199  0.338391  1
  Fe  Fe29  1  0.798321  0.562924  0.290406  1
  Fe  Fe30  1  0.802289  0.795066  0.323065  1
  Fe  Fe31  1  0.224016  0.136570  0.290408  1
  Fe  Fe32  1  0.070690  0.408922  0.308288  1
  Fe  Fe33  1  0.157245  0.813109  0.308763  1
  Fe  Fe34  1  0.456472  0.140940  0.323065  1
  Fe  Fe35  1  0.474570  0.495708  0.308774  1
  Fe  Fe36  1  0.815467  0.153837  0.307746  1
  Fe  Fe37  1  0.330159  0.668702  0.381421  1
  Fe  Fe38  1  0.784370  0.440272  0.337366  1
  Fe  Fe39  1  0.696984  0.703570  0.368421  1
  Fe  Fe40  1  0.101490  0.123073  0.337377  1
  Fe  Fe41  1  0.188106  0.527120  0.337848  1
  Fe  Fe42  1  1.034749  0.799523  0.355720  1
  Fe  Fe43  1  0.365045  1.035543  0.368428  1
  Fe  Fe44  1  0.460528  0.373087  0.355722  1
  Fe  Fe45  1  0.736134  0.074837  0.352845  1
  Fe  Fe46  1  0.239724  0.578313  0.426643  1
  Fe  Fe47  1  0.685765  0.336081  0.384410  1
  Fe  Fe48  1  0.602479  0.611928  0.412007  1
  Fe  Fe49  1  0.997455  1.024465  0.384406  1
  Fe  Fe50  1  1.038770  0.377299  0.369048  1
  Fe  Fe51  1  0.970019  0.648350  0.397641  1
  Fe  Fe52  1  0.273317  0.941072  0.412011  1
  Fe  Fe53  1  0.309759  0.308594  0.397647  1
  Fe  Fe54  1  0.635218  0.973785  0.397600  1
  Fe  Fe55  1  0.143153  0.481719  0.470355  1
  Fe  Fe56  1  0.575289  0.244763  0.426847  1
  Fe  Fe57  1  0.508436  0.514316  0.455833  1
  Fe  Fe58  1  0.906191  0.913867  0.426845  1
  Fe  Fe59  1  0.943880  0.282467  0.413229  1
  Fe  Fe60  1  0.872949  0.549795  0.441445  1
  Fe  Fe61  1  0.175750  0.847006  0.455834  1
  Fe  Fe62  1  0.211218  0.211522  0.441448  1
  Fe  Fe63  1  0.541141  0.879713  0.441337  1
  Fe  Fe64  1  1.045714  0.384267  0.513945  1
  Fe  Fe65  1  0.478077  0.148317  0.470489  1
  Fe  Fe66  1  0.411702  0.417380  0.499442  1
  Fe  Fe67  1  0.809763  0.816626  0.470487  1
  Fe  Fe68  1  0.843401  0.181960  0.455950  1
  Fe  Fe69  1  0.777298  0.450430  0.484937  1
  Fe  Fe70  1  0.078829  0.750253  0.499442  1
  Fe  Fe71  1  0.111884  0.115854  0.484938  1
  Fe  Fe72  1  0.444419  0.782964  0.484941  1
  Fe  Fe73  1  0.947771  0.286222  0.557345  1
  Fe  Fe74  1  0.380286  1.051766  0.514006  1
  Fe  Fe75  1  0.313271  0.320829  0.543039  1
  Fe  Fe76  1  0.713243  0.718810  0.514007  1
  Fe  Fe77  1  0.746398  0.084912  0.499604  1
  Fe  Fe78  1  0.679064  0.355309  0.528639  1
  Fe  Fe79  1  0.982320  0.651812  0.543050  1
  Fe  Fe80  1  1.016818  1.017556  0.528646  1
  Fe  Fe81  1  0.347081  0.685653  0.528485  1
  Fe  Fe82  1  0.847080  0.185853  0.600555  1
  Fe  Fe83  1  0.288712  0.952377  0.557730  1
  Fe  Fe84  1  0.209329  0.218140  0.586450  1
  Fe  Fe85  1  0.613882  0.627224  0.557708  1
  Fe  Fe86  1  0.650899  0.989416  0.542719  1
  Fe  Fe87  1  0.580214  0.256588  0.572028  1
  Fe  Fe88  1  0.879446  0.547663  0.586452  1
  Fe  Fe89  1  0.917867  0.918725  0.572059  1
  Fe  Fe90  1  0.247223  0.585624  0.572418  1
