# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46118246
_cell_length_b   12.73057847
_cell_length_c   46.92677006
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.17625492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2623.20695708
_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  0.336607  0.978518  0.279434  1
  Fe  Fe2  1  0.494168  0.307142  0.287424  1
  Fe  Fe3  1  0.659983  0.636237  0.296399  1
  Fe  Fe4  1  0.744114  0.143609  0.282864  1
  Fe  Fe5  1  0.907171  0.471714  0.291914  1
  Fe  Fe6  1  0.076515  0.800880  0.300165  1
  Fe  Fe7  1  0.826835  0.965661  0.304443  1
  Fe  Fe8  1  0.988211  0.297090  0.314019  1
  Fe  Fe9  1  0.153655  0.626316  0.322929  1
  Fe  Fe10  1  0.237413  0.132104  0.309437  1
  Fe  Fe11  1  0.403419  0.461551  0.318450  1
  Fe  Fe12  1  0.570286  0.791562  0.327152  1
  Fe  Fe13  1  0.316258  0.955298  0.332753  1
  Fe  Fe14  1  0.482190  0.285792  0.341656  1
  Fe  Fe15  1  0.645863  0.615689  0.350741  1
  Fe  Fe16  1  0.732105  0.119943  0.336756  1
  Fe  Fe17  1  0.898598  0.451034  0.346226  1
  Fe  Fe18  1  0.063913  0.779899  0.355196  1
  Fe  Fe19  1  0.810622  0.944853  0.359903  1
  Fe  Fe20  1  0.974934  0.274751  0.369216  1
  Fe  Fe21  1  0.140275  0.604754  0.378509  1
  Fe  Fe22  1  0.228081  0.110036  0.364649  1
  Fe  Fe23  1  0.393531  0.439835  0.373892  1
  Fe  Fe24  1  0.558969  0.769525  0.383049  1
  Fe  Fe25  1  0.304370  0.934043  0.387934  1
  Fe  Fe26  1  0.469483  0.263967  0.397171  1
  Fe  Fe27  1  0.634269  0.593727  0.406424  1
  Fe  Fe28  1  0.723306  0.098993  0.392482  1
  Fe  Fe29  1  0.888549  0.428874  0.401797  1
  Fe  Fe30  1  0.053362  0.758472  0.411046  1
  Fe  Fe31  1  0.799063  0.923282  0.415684  1
  Fe  Fe32  1  0.963931  0.253058  0.424990  1
  Fe  Fe33  1  0.128884  0.582800  0.434284  1
  Fe  Fe34  1  0.218005  0.088195  0.420364  1
  Fe  Fe35  1  0.383025  0.417955  0.429644  1
  Fe  Fe36  1  0.547962  0.747647  0.438910  1
  Fe  Fe37  1  0.293652  0.912428  0.443601  1
  Fe  Fe38  1  0.458530  0.242170  0.452880  1
  Fe  Fe39  1  0.623398  0.571891  0.462163  1
  Fe  Fe40  1  0.712711  0.077307  0.448225  1
  Fe  Fe41  1  0.877623  0.407050  0.457525  1
  Fe  Fe42  1  0.042478  0.736735  0.466809  1
  Fe  Fe43  1  0.788243  0.901569  0.471447  1
  Fe  Fe44  1  0.953091  0.231283  0.480739  1
  Fe  Fe45  1  0.117982  0.561000  0.490035  1
  Fe  Fe46  1  0.207283  0.066438  0.476101  1
  Fe  Fe47  1  0.372172  0.396155  0.485389  1
  Fe  Fe48  1  0.537047  0.725865  0.494672  1
  Fe  Fe49  1  0.282803  0.890684  0.499334  1
  Fe  Fe50  1  0.447679  0.220393  0.508617  1
  Fe  Fe51  1  0.612567  0.550111  0.517905  1
  Fe  Fe52  1  0.701869  0.055549  0.503972  1
  Fe  Fe53  1  0.866759  0.385266  0.513267  1
  Fe  Fe54  1  0.031607  0.714980  0.522560  1
  Fe  Fe55  1  0.777372  0.879814  0.527197  1
  Fe  Fe56  1  0.942228  0.209499  0.536482  1
  Fe  Fe57  1  0.107139  0.539241  0.545781  1
  Fe  Fe58  1  0.196452  0.044658  0.531843  1
  Fe  Fe59  1  0.361320  0.374379  0.541127  1
  Fe  Fe60  1  0.526199  0.704120  0.550405  1
  Fe  Fe61  1  0.271888  0.868902  0.555097  1
  Fe  Fe62  1  0.436825  0.198593  0.564362  1
  Fe  Fe63  1  0.601845  0.528354  0.573642  1
  Fe  Fe64  1  0.690967  0.033749  0.559722  1
  Fe  Fe65  1  0.855919  0.363491  0.569016  1
  Fe  Fe66  1  0.020787  0.693267  0.578322  1
  Fe  Fe67  1  0.766488  0.858076  0.582961  1
  Fe  Fe68  1  0.931301  0.187675  0.592209  1
  Fe  Fe69  1  0.096544  0.517555  0.601525  1
  Fe  Fe70  1  0.185582  0.022822  0.587583  1
  Fe  Fe71  1  0.350367  0.352582  0.596835  1
  Fe  Fe72  1  0.515480  0.682506  0.606072  1
  Fe  Fe73  1  0.260881  0.847023  0.610958  1
  Fe  Fe74  1  0.426319  0.176713  0.620115  1
  Fe  Fe75  1  0.591769  0.506512  0.629357  1
  Fe  Fe76  1  0.679575  0.011795  0.615498  1
  Fe  Fe77  1  0.844916  0.341797  0.624791  1
  Fe  Fe78  1  0.009228  0.671696  0.634103  1
  Fe  Fe79  1  0.755937  0.836649  0.638810  1
  Fe  Fe80  1  0.921252  0.165514  0.647781  1
  Fe  Fe81  1  0.087746  0.496606  0.657251  1
  Fe  Fe82  1  0.173987  1.000859  0.643266  1
  Fe  Fe83  1  0.337661  0.330757  0.652351  1
  Fe  Fe84  1  0.503592  0.661251  0.661254  1
  Fe  Fe85  1  0.249564  0.824987  0.666854  1
  Fe  Fe86  1  0.416431  0.154997  0.675556  1
  Fe  Fe87  1  0.582437  0.484445  0.684570  1
  Fe  Fe88  1  0.666195  0.990233  0.671077  1
  Fe  Fe89  1  0.831639  0.319458  0.679988  1
  Fe  Fe90  1  0.993015  0.650888  0.689564  1
  Fe  Fe91  1  0.743335  0.815669  0.693841  1
  Fe  Fe92  1  0.912680  0.144835  0.702093  1
  Fe  Fe93  1  0.075737  0.472939  0.711142  1
  Fe  Fe94  1  0.159867  0.980311  0.697608  1
  Fe  Fe95  1  0.325683  0.309406  0.706583  1
  Fe  Fe96  1  0.483243  0.638031  0.714572  1
