# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45897649
_cell_length_b   12.73000784
_cell_length_c   46.94683099
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.17626077
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2622.91306373
_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  0.336371  0.978673  0.279199  1
  Fe  Fe2  1  0.494194  0.307234  0.287224  1
  Fe  Fe3  1  0.660083  0.636332  0.296198  1
  Fe  Fe4  1  0.744296  0.143699  0.282672  1
  Fe  Fe5  1  0.907496  0.471807  0.291717  1
  Fe  Fe6  1  0.076975  0.800963  0.299959  1
  Fe  Fe7  1  0.826654  0.965691  0.304233  1
  Fe  Fe8  1  0.988288  0.297173  0.313825  1
  Fe  Fe9  1  0.153773  0.626394  0.322739  1
  Fe  Fe10  1  0.237587  0.132172  0.309243  1
  Fe  Fe11  1  0.403742  0.461634  0.318260  1
  Fe  Fe12  1  0.570743  0.791595  0.326977  1
  Fe  Fe13  1  0.316350  0.955370  0.332520  1
  Fe  Fe14  1  0.482306  0.285858  0.341452  1
  Fe  Fe15  1  0.646073  0.615752  0.350542  1
  Fe  Fe16  1  0.732424  0.120014  0.336559  1
  Fe  Fe17  1  0.898954  0.451098  0.346027  1
  Fe  Fe18  1  0.064394  0.779982  0.355000  1
  Fe  Fe19  1  0.810750  0.944914  0.359701  1
  Fe  Fe20  1  0.975092  0.274804  0.369018  1
  Fe  Fe21  1  0.140459  0.604810  0.378311  1
  Fe  Fe22  1  0.228436  0.110080  0.364445  1
  Fe  Fe23  1  0.393902  0.439892  0.373694  1
  Fe  Fe24  1  0.559408  0.769575  0.382856  1
  Fe  Fe25  1  0.304548  0.934098  0.387725  1
  Fe  Fe26  1  0.469636  0.264010  0.396966  1
  Fe  Fe27  1  0.634459  0.593773  0.406222  1
  Fe  Fe28  1  0.723674  0.099043  0.392280  1
  Fe  Fe29  1  0.888918  0.428920  0.401595  1
  Fe  Fe30  1  0.053776  0.758524  0.410843  1
  Fe  Fe31  1  0.799237  0.923328  0.415480  1
  Fe  Fe32  1  0.964091  0.253097  0.424785  1
  Fe  Fe33  1  0.129058  0.582838  0.434079  1
  Fe  Fe34  1  0.218380  0.088236  0.420158  1
  Fe  Fe35  1  0.383400  0.417994  0.429439  1
  Fe  Fe36  1  0.548354  0.747686  0.438706  1
  Fe  Fe37  1  0.293820  0.912467  0.443393  1
  Fe  Fe38  1  0.458687  0.242202  0.452671  1
  Fe  Fe39  1  0.623565  0.571921  0.461955  1
  Fe  Fe40  1  0.713082  0.077343  0.448018  1
  Fe  Fe41  1  0.877995  0.407081  0.457316  1
  Fe  Fe42  1  0.042859  0.736766  0.466600  1
  Fe  Fe43  1  0.788404  0.901599  0.471237  1
  Fe  Fe44  1  0.953247  0.231309  0.480529  1
  Fe  Fe45  1  0.118141  0.561022  0.489823  1
  Fe  Fe46  1  0.207653  0.066467  0.475891  1
  Fe  Fe47  1  0.372543  0.396180  0.485178  1
  Fe  Fe48  1  0.537418  0.725887  0.494461  1
  Fe  Fe49  1  0.282956  0.890706  0.499121  1
  Fe  Fe50  1  0.447831  0.220413  0.508404  1
  Fe  Fe51  1  0.612721  0.550126  0.517691  1
  Fe  Fe52  1  0.702233  0.055571  0.503759  1
  Fe  Fe53  1  0.867127  0.385284  0.513053  1
  Fe  Fe54  1  0.031970  0.714994  0.522345  1
  Fe  Fe55  1  0.777515  0.879827  0.526982  1
  Fe  Fe56  1  0.942379  0.209512  0.536266  1
  Fe  Fe57  1  0.107292  0.539250  0.545564  1
  Fe  Fe58  1  0.196809  0.044672  0.531627  1
  Fe  Fe59  1  0.361688  0.374391  0.540911  1
  Fe  Fe60  1  0.526555  0.704126  0.550189  1
  Fe  Fe61  1  0.272020  0.868907  0.554876  1
  Fe  Fe62  1  0.436974  0.198599  0.564143  1
  Fe  Fe63  1  0.601994  0.528357  0.573424  1
  Fe  Fe64  1  0.691316  0.033755  0.559503  1
  Fe  Fe65  1  0.856283  0.363496  0.568797  1
  Fe  Fe66  1  0.021137  0.693265  0.578102  1
  Fe  Fe67  1  0.766598  0.858069  0.582739  1
  Fe  Fe68  1  0.931457  0.187673  0.591987  1
  Fe  Fe69  1  0.096701  0.517550  0.601302  1
  Fe  Fe70  1  0.185915  0.022820  0.587360  1
  Fe  Fe71  1  0.350738  0.352583  0.596616  1
  Fe  Fe72  1  0.515827  0.682495  0.605857  1
  Fe  Fe73  1  0.260967  0.847018  0.610726  1
  Fe  Fe74  1  0.426473  0.176701  0.619888  1
  Fe  Fe75  1  0.591938  0.506513  0.629137  1
  Fe  Fe76  1  0.679915  0.011783  0.615271  1
  Fe  Fe77  1  0.845282  0.341789  0.624564  1
  Fe  Fe78  1  0.009625  0.671679  0.633881  1
  Fe  Fe79  1  0.755980  0.836611  0.638582  1
  Fe  Fe80  1  0.921420  0.165495  0.647555  1
  Fe  Fe81  1  0.087951  0.496579  0.657023  1
  Fe  Fe82  1  0.174302  1.000841  0.643040  1
  Fe  Fe83  1  0.338069  0.330735  0.652130  1
  Fe  Fe84  1  0.504025  0.661223  0.661062  1
  Fe  Fe85  1  0.249631  0.824998  0.666605  1
  Fe  Fe86  1  0.416632  0.154959  0.675322  1
  Fe  Fe87  1  0.582787  0.484421  0.684339  1
  Fe  Fe88  1  0.666601  0.990199  0.670843  1
  Fe  Fe89  1  0.832087  0.319420  0.679757  1
  Fe  Fe90  1  0.993721  0.650902  0.689350  1
  Fe  Fe91  1  0.743399  0.815630  0.693623  1
  Fe  Fe92  1  0.912878  0.144786  0.701865  1
  Fe  Fe93  1  0.076078  0.472894  0.710910  1
  Fe  Fe94  1  0.160291  0.980261  0.697384  1
  Fe  Fe95  1  0.326180  0.309359  0.706358  1
  Fe  Fe96  1  0.484003  0.637920  0.714383  1
