# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45836321
_cell_length_b   12.72959330
_cell_length_c   46.95009891
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.17626631
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2622.64941103
_cell_formula_units_Z   96
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  0.336315  0.978727  0.279144  1
  Fe  Fe2  1  0.494207  0.307272  0.287180  1
  Fe  Fe3  1  0.660111  0.636371  0.296154  1
  Fe  Fe4  1  0.744361  0.143735  0.282629  1
  Fe  Fe5  1  0.907599  0.471847  0.291673  1
  Fe  Fe6  1  0.077116  0.800997  0.299913  1
  Fe  Fe7  1  0.826611  0.965711  0.304186  1
  Fe  Fe8  1  0.988315  0.297208  0.313785  1
  Fe  Fe9  1  0.153808  0.626428  0.322699  1
  Fe  Fe10  1  0.237648  0.132202  0.309202  1
  Fe  Fe11  1  0.403843  0.461669  0.318220  1
  Fe  Fe12  1  0.570881  0.791616  0.326942  1
  Fe  Fe13  1  0.316380  0.955403  0.332469  1
  Fe  Fe14  1  0.482343  0.285889  0.341409  1
  Fe  Fe15  1  0.646134  0.615782  0.350501  1
  Fe  Fe16  1  0.732524  0.120045  0.336519  1
  Fe  Fe17  1  0.899063  0.451127  0.345986  1
  Fe  Fe18  1  0.064538  0.780017  0.354961  1
  Fe  Fe19  1  0.810790  0.944943  0.359660  1
  Fe  Fe20  1  0.975139  0.274830  0.368979  1
  Fe  Fe21  1  0.140513  0.604837  0.378273  1
  Fe  Fe22  1  0.228545  0.110103  0.364405  1
  Fe  Fe23  1  0.394015  0.439919  0.373656  1
  Fe  Fe24  1  0.559540  0.769601  0.382819  1
  Fe  Fe25  1  0.304601  0.934125  0.387685  1
  Fe  Fe26  1  0.469682  0.264034  0.396927  1
  Fe  Fe27  1  0.634516  0.593797  0.406184  1
  Fe  Fe28  1  0.723786  0.099068  0.392241  1
  Fe  Fe29  1  0.889029  0.428943  0.401556  1
  Fe  Fe30  1  0.053901  0.758549  0.410806  1
  Fe  Fe31  1  0.799288  0.923352  0.415443  1
  Fe  Fe32  1  0.964139  0.253118  0.424748  1
  Fe  Fe33  1  0.129109  0.582859  0.434042  1
  Fe  Fe34  1  0.218494  0.088259  0.420120  1
  Fe  Fe35  1  0.383513  0.418015  0.429402  1
  Fe  Fe36  1  0.548472  0.747707  0.438670  1
  Fe  Fe37  1  0.293869  0.912488  0.443356  1
  Fe  Fe38  1  0.458733  0.242222  0.452634  1
  Fe  Fe39  1  0.623615  0.571939  0.461919  1
  Fe  Fe40  1  0.713195  0.077364  0.447981  1
  Fe  Fe41  1  0.878107  0.407101  0.457280  1
  Fe  Fe42  1  0.042973  0.736785  0.466565  1
  Fe  Fe43  1  0.788452  0.901617  0.471202  1
  Fe  Fe44  1  0.953293  0.231326  0.480494  1
  Fe  Fe45  1  0.118188  0.561038  0.489789  1
  Fe  Fe46  1  0.207765  0.066485  0.475855  1
  Fe  Fe47  1  0.372654  0.396197  0.485143  1
  Fe  Fe48  1  0.537529  0.725903  0.494427  1
  Fe  Fe49  1  0.283001  0.890722  0.499086  1
  Fe  Fe50  1  0.447876  0.220428  0.508370  1
  Fe  Fe51  1  0.612766  0.550140  0.517658  1
  Fe  Fe52  1  0.702342  0.055587  0.503725  1
  Fe  Fe53  1  0.867237  0.385299  0.513019  1
  Fe  Fe54  1  0.032079  0.715008  0.522311  1
  Fe  Fe55  1  0.777557  0.879840  0.526949  1
  Fe  Fe56  1  0.942423  0.209524  0.536233  1
  Fe  Fe57  1  0.107335  0.539261  0.545532  1
  Fe  Fe58  1  0.196915  0.044686  0.531594  1
  Fe  Fe59  1  0.361797  0.374403  0.540879  1
  Fe  Fe60  1  0.526661  0.704137  0.550157  1
  Fe  Fe61  1  0.272058  0.868918  0.554843  1
  Fe  Fe62  1  0.437017  0.198610  0.564111  1
  Fe  Fe63  1  0.602036  0.528366  0.573393  1
  Fe  Fe64  1  0.691421  0.033766  0.559471  1
  Fe  Fe65  1  0.856391  0.363507  0.568765  1
  Fe  Fe66  1  0.021242  0.693273  0.578071  1
  Fe  Fe67  1  0.766629  0.858076  0.582707  1
  Fe  Fe68  1  0.931501  0.187682  0.591957  1
  Fe  Fe69  1  0.096744  0.517557  0.601272  1
  Fe  Fe70  1  0.186014  0.022828  0.587329  1
  Fe  Fe71  1  0.350848  0.352591  0.596586  1
  Fe  Fe72  1  0.515929  0.682500  0.605828  1
  Fe  Fe73  1  0.260991  0.847024  0.610694  1
  Fe  Fe74  1  0.426515  0.176706  0.619858  1
  Fe  Fe75  1  0.591985  0.506522  0.629108  1
  Fe  Fe76  1  0.680017  0.011788  0.615240  1
  Fe  Fe77  1  0.845391  0.341795  0.624534  1
  Fe  Fe78  1  0.009740  0.671682  0.633853  1
  Fe  Fe79  1  0.755992  0.836608  0.638552  1
  Fe  Fe80  1  0.921467  0.165498  0.647527  1
  Fe  Fe81  1  0.088006  0.496580  0.656995  1
  Fe  Fe82  1  0.174396  1.000843  0.643012  1
  Fe  Fe83  1  0.338188  0.330736  0.652104  1
  Fe  Fe84  1  0.504150  0.661222  0.661044  1
  Fe  Fe85  1  0.249649  0.825009  0.666571  1
  Fe  Fe86  1  0.416687  0.154956  0.675293  1
  Fe  Fe87  1  0.582882  0.484423  0.684312  1
  Fe  Fe88  1  0.666722  0.990197  0.670814  1
  Fe  Fe89  1  0.832216  0.319417  0.679729  1
  Fe  Fe90  1  0.993919  0.650914  0.689327  1
  Fe  Fe91  1  0.743414  0.815628  0.693600  1
  Fe  Fe92  1  0.912931  0.144778  0.701840  1
  Fe  Fe93  1  0.076169  0.472890  0.710884  1
  Fe  Fe94  1  0.160419  0.980254  0.697359  1
  Fe  Fe95  1  0.326323  0.309353  0.706333  1
  Fe  Fe96  1  0.484215  0.637898  0.714370  1
