# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47464831
_cell_length_b   12.77052527
_cell_length_c   45.44796050
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.02494927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2557.80144878
_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  0.628227  0.976885  0.299412  1
  Fe  Fe2  1  0.452681  0.309974  0.306966  1
  Fe  Fe3  1  0.268666  0.639966  0.316079  1
  Fe  Fe4  1  0.802987  0.146941  0.291867  1
  Fe  Fe5  1  0.625744  0.480493  0.300504  1
  Fe  Fe6  1  0.447788  0.808687  0.308199  1
  Fe  Fe7  1  0.107932  0.973411  0.324627  1
  Fe  Fe8  1  0.929159  0.299844  0.332652  1
  Fe  Fe9  1  0.751262  0.630983  0.341303  1
  Fe  Fe10  1  0.291254  0.139795  0.316287  1
  Fe  Fe11  1  0.111482  0.469140  0.325350  1
  Fe  Fe12  1  0.929593  0.803893  0.333432  1
  Fe  Fe13  1  0.576770  0.959640  0.352403  1
  Fe  Fe14  1  0.400134  0.289968  0.360785  1
  Fe  Fe15  1  0.221930  0.619683  0.369629  1
  Fe  Fe16  1  0.755746  0.129897  0.343898  1
  Fe  Fe17  1  0.580390  0.459755  0.352434  1
  Fe  Fe18  1  0.400693  0.789180  0.361013  1
  Fe  Fe19  1  0.051412  0.949629  0.379030  1
  Fe  Fe20  1  0.874190  0.279369  0.387746  1
  Fe  Fe21  1  0.697244  0.609296  0.396433  1
  Fe  Fe22  1  0.228632  0.119823  0.370312  1
  Fe  Fe23  1  0.051468  0.449272  0.379100  1
  Fe  Fe24  1  0.874073  0.779404  0.387727  1
  Fe  Fe25  1  0.523019  0.938554  0.406346  1
  Fe  Fe26  1  0.346402  0.268758  0.415107  1
  Fe  Fe27  1  0.169177  0.598515  0.423905  1
  Fe  Fe28  1  0.699614  0.108917  0.397574  1
  Fe  Fe29  1  0.522911  0.438876  0.406237  1
  Fe  Fe30  1  0.345952  0.768436  0.415062  1
  Fe  Fe31  1  -0.004136  0.928199  0.433277  1
  Fe  Fe32  1  0.819318  0.258075  0.442183  1
  Fe  Fe33  1  0.642434  0.587983  0.450940  1
  Fe  Fe34  1  0.172362  0.098407  0.424404  1
  Fe  Fe35  1  0.995176  0.428249  0.433192  1
  Fe  Fe36  1  0.818826  0.758093  0.442051  1
  Fe  Fe37  1  0.467952  0.917497  0.460446  1
  Fe  Fe38  1  0.291722  0.247464  0.469351  1
  Fe  Fe39  1  0.114723  0.577307  0.478158  1
  Fe  Fe40  1  0.644278  0.087728  0.451557  1
  Fe  Fe41  1  0.467397  0.417676  0.460307  1
  Fe  Fe42  1  0.291086  0.747392  0.469239  1
  Fe  Fe43  1  0.940538  0.907014  0.487483  1
  Fe  Fe44  1  0.764291  0.236824  0.496438  1
  Fe  Fe45  1  0.587437  0.566737  0.505218  1
  Fe  Fe46  1  0.116858  0.077176  0.478558  1
  Fe  Fe47  1  0.939854  0.407044  0.487364  1
  Fe  Fe48  1  0.763709  0.736905  0.496294  1
  Fe  Fe49  1  0.412824  0.896366  0.514628  1
  Fe  Fe50  1  0.236680  0.226226  0.523559  1
  Fe  Fe51  1  0.059676  0.556094  0.532364  1
  Fe  Fe52  1  0.589096  0.066533  0.505705  1
  Fe  Fe53  1  0.412242  0.396446  0.514484  1
  Fe  Fe54  1  0.235995  0.726256  0.523440  1
  Fe  Fe55  1  0.885448  0.885878  0.541683  1
  Fe  Fe56  1  0.709137  0.215594  0.550615  1
  Fe  Fe57  1  0.532255  0.545543  0.559365  1
  Fe  Fe58  1  0.061811  0.055963  0.532764  1
  Fe  Fe59  1  0.884812  0.385806  0.541571  1
  Fe  Fe60  1  0.708582  0.715774  0.550476  1
  Fe  Fe61  1  0.357707  0.875178  0.568871  1
  Fe  Fe62  1  0.181357  0.205021  0.577730  1
  Fe  Fe63  1  0.004171  0.534863  0.586518  1
  Fe  Fe64  1  0.534100  0.045288  0.559982  1
  Fe  Fe65  1  0.357215  0.375196  0.568739  1
  Fe  Fe66  1  0.180669  0.705072  0.577645  1
  Fe  Fe67  1  0.830582  0.864834  0.595860  1
  Fe  Fe68  1  0.653622  0.194394  0.604685  1
  Fe  Fe69  1  0.476919  0.524353  0.613348  1
  Fe  Fe70  1  0.007356  0.034756  0.587018  1
  Fe  Fe71  1  0.830132  0.364512  0.595815  1
  Fe  Fe72  1  0.653515  0.694716  0.604576  1
  Fe  Fe73  1  0.302461  0.853867  0.623195  1
  Fe  Fe74  1  0.125065  0.183998  0.631822  1
  Fe  Fe75  1  0.947901  0.513447  0.640611  1
  Fe  Fe76  1  0.479289  0.023974  0.614489  1
  Fe  Fe77  1  0.302344  0.353901  0.623176  1
  Fe  Fe78  1  0.125122  0.683641  0.631892  1
  Fe  Fe79  1  0.775841  0.844090  0.649910  1
  Fe  Fe80  1  0.596143  0.173515  0.658488  1
  Fe  Fe81  1  0.420787  0.503373  0.667025  1
  Fe  Fe82  1  0.954603  0.013587  0.641293  1
  Fe  Fe83  1  0.776400  0.343302  0.650137  1
  Fe  Fe84  1  0.599763  0.673631  0.658519  1
  Fe  Fe85  1  0.246940  0.829377  0.677490  1
  Fe  Fe86  1  0.065052  0.164130  0.685573  1
  Fe  Fe87  1  0.885279  0.493475  0.694635  1
  Fe  Fe88  1  0.425271  0.002287  0.669619  1
  Fe  Fe89  1  0.247374  0.333426  0.678270  1
  Fe  Fe90  1  0.068602  0.659860  0.686296  1
  Fe  Fe91  1  0.728745  0.824583  0.702724  1
  Fe  Fe92  1  0.550790  0.152777  0.710418  1
  Fe  Fe93  1  0.373547  0.486329  0.719055  1
  Fe  Fe94  1  0.907867  0.993304  0.694843  1
  Fe  Fe95  1  0.723853  0.323297  0.703956  1
  Fe  Fe96  1  0.548306  0.656385  0.711510  1
