# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93754879
_cell_length_b   6.92765115
_cell_length_c   47.43096602
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe90
_cell_volume   2268.14924715
_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  0.050265  0.518151  0.295654  1
  Fe  Fe2  1  0.474739  0.217964  0.302170  1
  Fe  Fe3  1  0.389545  0.560815  0.292133  1
  Fe  Fe4  1  0.719853  0.793894  0.295468  1
  Fe  Fe5  1  0.810559  0.118351  0.300961  1
  Fe  Fe6  1  0.724800  0.456261  0.305252  1
  Fe  Fe7  1  0.055712  0.848363  0.305001  1
  Fe  Fe8  1  0.134357  0.186136  0.305950  1
  Fe  Fe9  1  0.387156  0.892043  0.305880  1
  Fe  Fe10  1  0.944606  0.404606  0.343380  1
  Fe  Fe11  1  0.301483  0.070747  0.347518  1
  Fe  Fe12  1  0.280182  0.416687  0.335706  1
  Fe  Fe13  1  0.537714  0.667197  0.337594  1
  Fe  Fe14  1  0.632275  1.004500  0.340784  1
  Fe  Fe15  1  0.607982  0.338852  0.348381  1
  Fe  Fe16  1  0.864777  0.737263  0.342384  1
  Fe  Fe17  1  0.960724  0.061646  0.348061  1
  Fe  Fe18  1  0.207058  0.743273  0.347442  1
  Fe  Fe19  1  0.814560  0.248788  0.388379  1
  Fe  Fe20  1  0.133664  0.933328  0.389178  1
  Fe  Fe21  1  0.147308  0.276406  0.380893  1
  Fe  Fe22  1  0.382581  0.512791  0.380844  1
  Fe  Fe23  1  0.465057  0.837719  0.380842  1
  Fe  Fe24  1  0.487540  0.174435  0.387376  1
  Fe  Fe25  1  0.714340  0.576703  0.381207  1
  Fe  Fe26  1  0.791808  0.910560  0.386450  1
  Fe  Fe27  1  0.045931  0.608978  0.386707  1
  Fe  Fe28  1  0.686678  0.082862  0.429696  1
  Fe  Fe29  1  0.962477  0.807564  0.429648  1
  Fe  Fe30  1  1.014276  0.136454  0.425941  1
  Fe  Fe31  1  0.239608  0.359425  0.425824  1
  Fe  Fe32  1  0.293084  0.687956  0.422478  1
  Fe  Fe33  1  0.355035  1.019929  0.425502  1
  Fe  Fe34  1  0.565840  0.415246  0.422435  1
  Fe  Fe35  1  0.626278  0.748008  0.425897  1
  Fe  Fe36  1  0.898710  0.476955  0.426114  1
  Fe  Fe37  1  0.538760  0.918404  0.470158  1
  Fe  Fe38  1  0.788684  0.659258  0.470352  1
  Fe  Fe39  1  0.869414  0.983578  0.470743  1
  Fe  Fe40  1  0.106710  0.223924  0.470984  1
  Fe  Fe41  1  0.120239  0.562741  0.462879  1
  Fe  Fe42  1  0.204779  0.889931  0.464943  1
  Fe  Fe43  1  0.438928  0.247897  0.463918  1
  Fe  Fe44  1  0.461479  0.586285  0.467698  1
  Fe  Fe45  1  0.768536  0.320966  0.464100  1
  Fe  Fe46  1  0.348335  0.831846  0.510869  1
  Fe  Fe47  1  0.604295  0.484587  0.511756  1
  Fe  Fe48  1  0.687975  0.808621  0.513581  1
  Fe  Fe49  1  0.990656  0.105034  0.514023  1
  Fe  Fe50  1  0.938211  0.438327  0.503565  1
  Fe  Fe51  1  1.020134  0.769608  0.505258  1
  Fe  Fe52  1  0.318763  0.173973  0.510855  1
  Fe  Fe53  1  0.266350  0.508838  0.507751  1
  Fe  Fe54  1  0.653873  0.145369  0.502985  1
  Fe  Fe55  1  0.506887  0.693218  0.554058  1
  Fe  Fe56  1  0.765203  0.263732  0.546314  1
  Fe  Fe57  1  0.840855  0.587803  0.547060  1
  Fe  Fe58  1  0.201346  1.004122  0.553934  1
  Fe  Fe59  1  0.097800  0.336273  0.547154  1
  Fe  Fe60  1  0.167001  0.668983  0.550630  1
  Fe  Fe61  1  0.532872  1.027878  0.546604  1
  Fe  Fe62  1  0.430915  0.369682  0.551660  1
  Fe  Fe63  1  0.877664  0.923432  0.551133  1
  Fe  Fe64  1  0.336110  0.561854  0.594895  1
  Fe  Fe65  1  0.615799  0.115315  0.592067  1
  Fe  Fe66  1  0.670510  0.441876  0.587660  1
  Fe  Fe67  1  0.066263  0.832788  0.594737  1
  Fe  Fe68  1  0.947130  0.163554  0.586704  1
  Fe  Fe69  1  1.003309  0.503130  0.592178  1
  Fe  Fe70  1  0.391530  0.889574  0.593345  1
  Fe  Fe71  1  0.280293  0.232075  0.590552  1
  Fe  Fe72  1  0.734731  0.773851  0.589432  1
  Fe  Fe73  1  0.179885  0.415731  0.636970  1
  Fe  Fe74  1  0.476435  0.985709  0.638583  1
  Fe  Fe75  1  0.511088  0.321436  0.629562  1
  Fe  Fe76  1  0.901047  0.650038  0.637259  1
  Fe  Fe77  1  0.825501  0.978395  0.626560  1
  Fe  Fe78  1  0.850355  0.321406  0.630388  1
  Fe  Fe79  1  0.235598  0.744323  0.637036  1
  Fe  Fe80  1  0.148273  0.080114  0.629396  1
  Fe  Fe81  1  0.571143  0.655354  0.627826  1
  Fe  Fe82  1  0.043423  0.225026  0.673899  1
  Fe  Fe83  1  0.334303  0.887019  0.683740  1
  Fe  Fe84  1  0.380678  0.222830  0.677336  1
  Fe  Fe85  1  0.766033  0.460221  0.676844  1
  Fe  Fe86  1  0.676051  0.798105  0.674265  1
  Fe  Fe87  1  0.711364  0.132514  0.668338  1
  Fe  Fe88  1  0.090452  0.566992  0.683604  1
  Fe  Fe89  1  1.005742  0.892722  0.668938  1
  Fe  Fe90  1  0.432092  0.549707  0.669556  1
