# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27277207
_cell_length_b   6.28520133
_cell_length_c   61.56073029
_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   2414.90506071
_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  0.746893  0.085330  0.206896  1
  Fe  Fe2  1  0.207404  0.860148  0.163909  1
  Fe  Fe3  1  0.111996  0.126599  0.192134  1
  Fe  Fe4  1  0.521920  0.546362  0.163890  1
  Fe  Fe5  1  0.457567  0.796013  0.193845  1
  Fe  Fe6  1  0.484481  0.158605  0.177200  1
  Fe  Fe7  1  0.788136  0.450430  0.192141  1
  Fe  Fe8  1  0.820292  0.822889  0.177198  1
  Fe  Fe9  1  0.154762  0.493223  0.177259  1
  Fe  Fe10  1  0.641141  0.979416  0.252540  1
  Fe  Fe11  1  0.090650  0.757279  0.206561  1
  Fe  Fe12  1  1.009749  1.024288  0.235323  1
  Fe  Fe13  1  0.418817  0.429053  0.206554  1
  Fe  Fe14  1  0.368725  0.706963  0.235723  1
  Fe  Fe15  1  0.381696  0.070546  0.221851  1
  Fe  Fe16  1  0.685792  0.348291  0.235321  1
  Fe  Fe17  1  0.732171  0.720152  0.221842  1
  Fe  Fe18  1  1.053298  0.391753  0.221523  1
  Fe  Fe19  1  0.555126  0.893785  0.297681  1
  Fe  Fe20  1  1.019610  0.659373  0.250424  1
  Fe  Fe21  1  0.919796  0.891169  0.281775  1
  Fe  Fe22  1  0.320660  0.357849  0.250436  1
  Fe  Fe23  1  0.352332  0.690900  0.277437  1
  Fe  Fe24  1  0.259841  1.022855  0.263649  1
  Fe  Fe25  1  0.552420  0.258195  0.281786  1
  Fe  Fe26  1  0.684612  0.598207  0.263633  1
  Fe  Fe27  1  0.917131  0.255619  0.265875  1
  Fe  Fe28  1  0.419602  0.758257  0.342062  1
  Fe  Fe29  1  0.788009  0.550788  0.299944  1
  Fe  Fe30  1  0.786235  0.800622  0.328218  1
  Fe  Fe31  1  0.212011  0.126903  0.299930  1
  Fe  Fe32  1  0.120138  0.458701  0.286127  1
  Fe  Fe33  1  0.151724  0.792293  0.313186  1
  Fe  Fe34  1  0.461995  0.124872  0.328219  1
  Fe  Fe35  1  0.453420  0.490130  0.313203  1
  Fe  Fe36  1  0.830384  0.169245  0.310994  1
  Fe  Fe37  1  0.321192  0.659887  0.385921  1
  Fe  Fe38  1  0.743114  0.426081  0.341759  1
  Fe  Fe39  1  0.686654  0.692904  0.371256  1
  Fe  Fe40  1  0.087424  0.081879  0.341749  1
  Fe  Fe41  1  0.103832  0.442733  0.327810  1
  Fe  Fe42  1  1.053625  0.720063  0.356816  1
  Fe  Fe43  1  0.354216  1.025348  0.371253  1
  Fe  Fe44  1  0.381319  0.392303  0.356815  1
  Fe  Fe45  1  0.722664  1.061339  0.356945  1
  Fe  Fe46  1  0.224086  0.562783  0.429551  1
  Fe  Fe47  1  0.652787  0.327734  0.385881  1
  Fe  Fe48  1  0.589768  0.595551  0.415021  1
  Fe  Fe49  1  0.989045  0.991489  0.385881  1
  Fe  Fe50  1  1.017259  0.355955  0.371065  1
  Fe  Fe51  1  0.955427  0.626279  0.400373  1
  Fe  Fe52  1  0.256854  0.928464  0.415021  1
  Fe  Fe53  1  0.287584  0.294120  0.400373  1
  Fe  Fe54  1  0.622474  0.961172  0.400412  1
  Fe  Fe55  1  0.127345  0.466045  0.473250  1
  Fe  Fe56  1  0.557176  0.229780  0.429540  1
  Fe  Fe57  1  0.492928  0.498492  0.458690  1
  Fe  Fe58  1  0.891084  0.895872  0.429540  1
  Fe  Fe59  1  0.922690  0.261385  0.414960  1
  Fe  Fe60  1  0.858578  0.530531  0.444123  1
  Fe  Fe61  1  0.159795  0.831627  0.458690  1
  Fe  Fe62  1  0.191836  0.197275  0.444124  1
  Fe  Fe63  1  0.525448  0.864147  0.444142  1
  Fe  Fe64  1  1.030051  0.368765  0.516919  1
  Fe  Fe65  1  0.461009  0.132851  0.473277  1
  Fe  Fe66  1  0.396020  0.401733  0.502377  1
  Fe  Fe67  1  0.794153  0.799703  0.473276  1
  Fe  Fe68  1  0.826337  0.165031  0.458681  1
  Fe  Fe69  1  0.761631  0.434086  0.487818  1
  Fe  Fe70  1  0.063025  0.734727  0.502377  1
  Fe  Fe71  1  0.095389  0.100332  0.487818  1
  Fe  Fe72  1  0.428669  0.767366  0.487835  1
  Fe  Fe73  1  0.932367  0.271015  0.560417  1
  Fe  Fe74  1  0.364413  1.036287  0.516963  1
  Fe  Fe75  1  0.297847  0.305481  0.546084  1
  Fe  Fe76  1  0.697597  0.703110  0.516963  1
  Fe  Fe77  1  0.730245  0.068924  0.502481  1
  Fe  Fe78  1  0.663577  0.339720  0.531637  1
  Fe  Fe79  1  0.966792  0.636574  0.546095  1
  Fe  Fe80  1  1.001049  1.002248  0.531643  1
  Fe  Fe81  1  0.331527  0.670275  0.531496  1
  Fe  Fe82  1  0.832417  0.171419  0.603620  1
  Fe  Fe83  1  0.273225  0.937157  0.560851  1
  Fe  Fe84  1  0.194396  0.203302  0.589582  1
  Fe  Fe85  1  0.598468  0.611925  0.560828  1
  Fe  Fe86  1  0.635289  0.973990  0.545774  1
  Fe  Fe87  1  0.564847  0.241496  0.575167  1
  Fe  Fe88  1  0.864384  0.532963  0.589583  1
  Fe  Fe89  1  0.902578  0.903565  0.575199  1
  Fe  Fe90  1  0.232053  0.570661  0.575576  1
