# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04204478
_cell_length_b   8.99369399
_cell_length_c   47.19264134
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe66
_cell_volume   1672.15031618
_cell_formula_units_Z   66
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  0.118487  0.819243  0.281077  1
  Fe  Fe2  1  0.274187  0.131244  0.294850  1
  Fe  Fe3  1  0.430455  0.443965  0.309021  1
  Fe  Fe4  1  0.537931  0.657589  0.275196  1
  Fe  Fe5  1  0.695420  0.973480  0.287964  1
  Fe  Fe6  1  0.853353  0.289709  0.301324  1
  Fe  Fe7  1  0.590094  0.763137  0.322897  1
  Fe  Fe8  1  0.747755  0.078640  0.336378  1
  Fe  Fe9  1  0.905140  0.393545  0.350159  1
  Fe  Fe10  1  0.010261  0.603477  0.314573  1
  Fe  Fe11  1  0.168735  0.920513  0.329576  1
  Fe  Fe12  1  0.325878  0.234966  0.343494  1
  Fe  Fe13  1  0.062549  0.708439  0.363875  1
  Fe  Fe14  1  0.220658  0.024754  0.378178  1
  Fe  Fe15  1  0.378566  0.340680  0.391991  1
  Fe  Fe16  1  0.483912  0.551115  0.357129  1
  Fe  Fe17  1  0.641962  0.867299  0.371252  1
  Fe  Fe18  1  0.799675  0.182845  0.385061  1
  Fe  Fe19  1  0.536187  0.656024  0.405810  1
  Fe  Fe20  1  0.694072  0.971891  0.419825  1
  Fe  Fe21  1  0.851919  0.287689  0.433682  1
  Fe  Fe22  1  0.957402  0.498401  0.398861  1
  Fe  Fe23  1  0.114988  0.813677  0.412740  1
  Fe  Fe24  1  0.273005  0.129810  0.426751  1
  Fe  Fe25  1  0.009633  0.603221  0.447551  1
  Fe  Fe26  1  0.167383  0.918823  0.461442  1
  Fe  Fe27  1  0.325245  0.234649  0.475376  1
  Fe  Fe28  1  0.430789  0.445481  0.440625  1
  Fe  Fe29  1  0.588484  0.760974  0.454499  1
  Fe  Fe30  1  0.746339  0.076785  0.468434  1
  Fe  Fe31  1  0.483042  0.550345  0.489281  1
  Fe  Fe32  1  0.640800  0.865964  0.503169  1
  Fe  Fe33  1  0.798586  0.181639  0.517069  1
  Fe  Fe34  1  0.904142  0.392494  0.482321  1
  Fe  Fe35  1  0.061928  0.708169  0.496222  1
  Fe  Fe36  1  0.219686  0.023788  0.510109  1
  Fe  Fe37  1  0.956389  0.497348  0.530957  1
  Fe  Fe38  1  0.114245  0.813159  0.544891  1
  Fe  Fe39  1  0.271939  0.128653  0.558765  1
  Fe  Fe40  1  0.377483  0.339484  0.524014  1
  Fe  Fe41  1  0.535346  0.655310  0.537948  1
  Fe  Fe42  1  0.693095  0.970913  0.551839  1
  Fe  Fe43  1  0.429723  0.444324  0.572640  1
  Fe  Fe44  1  0.587740  0.760457  0.586651  1
  Fe  Fe45  1  0.745327  0.075732  0.600530  1
  Fe  Fe46  1  0.850809  0.286444  0.565709  1
  Fe  Fe47  1  0.008657  0.602243  0.579565  1
  Fe  Fe48  1  0.166541  0.918110  0.593581  1
  Fe  Fe49  1  0.903054  0.391288  0.614329  1
  Fe  Fe50  1  0.060767  0.706834  0.628138  1
  Fe  Fe51  1  0.218816  0.023019  0.642261  1
  Fe  Fe52  1  0.324162  0.233453  0.607399  1
  Fe  Fe53  1  0.482070  0.549380  0.621212  1
  Fe  Fe54  1  0.640179  0.865694  0.635515  1
  Fe  Fe55  1  0.376851  0.339167  0.655896  1
  Fe  Fe56  1  0.533993  0.653620  0.669815  1
  Fe  Fe57  1  0.692467  0.970657  0.684817  1
  Fe  Fe58  1  0.797589  0.180589  0.649231  1
  Fe  Fe59  1  0.954973  0.495493  0.663012  1
  Fe  Fe60  1  0.112635  0.810996  0.676494  1
  Fe  Fe61  1  0.849376  0.284425  0.698067  1
  Fe  Fe62  1  0.007308  0.600653  0.711426  1
  Fe  Fe63  1  0.164797  0.916545  0.724194  1
  Fe  Fe64  1  0.272273  0.130169  0.690369  1
  Fe  Fe65  1  0.428542  0.442889  0.704540  1
  Fe  Fe66  1  0.584242  0.754891  0.718313  1
