# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15503825
_cell_length_b   8.66746583
_cell_length_c   48.25865691
_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   1693.96408433
_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  0.078353  0.888061  0.285428  1
  Fe  Fe2  1  0.220202  0.182849  0.300151  1
  Fe  Fe3  1  0.362913  0.471314  0.314101  1
  Fe  Fe4  1  0.472275  0.682554  0.279357  1
  Fe  Fe5  1  0.653624  0.045866  0.283695  1
  Fe  Fe6  1  0.806106  0.354901  0.296811  1
  Fe  Fe7  1  0.548881  0.840525  0.319881  1
  Fe  Fe8  1  0.696011  0.135552  0.331969  1
  Fe  Fe9  1  0.843585  0.431394  0.346804  1
  Fe  Fe10  1  0.955478  0.655078  0.314868  1
  Fe  Fe11  1  0.109747  0.970350  0.333231  1
  Fe  Fe12  1  0.258450  0.262189  0.347542  1
  Fe  Fe13  1  0.005748  0.756404  0.364111  1
  Fe  Fe14  1  0.179315  0.053841  0.380623  1
  Fe  Fe15  1  0.413766  0.406339  0.388014  1
  Fe  Fe16  1  0.442667  0.627342  0.354399  1
  Fe  Fe17  1  0.606973  0.927413  0.367722  1
  Fe  Fe18  1  0.799675  0.225715  0.382273  1
  Fe  Fe19  1  0.560652  0.699222  0.402072  1
  Fe  Fe20  1  0.723340  0.990131  0.415437  1
  Fe  Fe21  1  0.992552  0.333411  0.428040  1
  Fe  Fe22  1  0.979158  0.539154  0.394818  1
  Fe  Fe23  1  0.132246  0.834911  0.410850  1
  Fe  Fe24  1  0.406892  0.187597  0.420898  1
  Fe  Fe25  1  0.146541  0.627930  0.442133  1
  Fe  Fe26  1  0.280695  0.954578  0.453792  1
  Fe  Fe27  1  0.388403  0.270531  0.467485  1
  Fe  Fe28  1  0.573840  0.485671  0.434761  1
  Fe  Fe29  1  0.707100  0.781317  0.449149  1
  Fe  Fe30  1  0.839416  0.100485  0.460839  1
  Fe  Fe31  1  0.506185  0.566907  0.481875  1
  Fe  Fe32  1  0.627716  0.879978  0.494906  1
  Fe  Fe33  1  0.754652  0.199090  0.506530  1
  Fe  Fe34  1  0.944362  0.417083  0.474772  1
  Fe  Fe35  1  0.071297  0.736194  0.486397  1
  Fe  Fe36  1  0.192828  0.049266  0.499428  1
  Fe  Fe37  1  0.859597  0.515688  0.520464  1
  Fe  Fe38  1  0.991913  0.834856  0.532154  1
  Fe  Fe39  1  0.125174  0.130501  0.546542  1
  Fe  Fe40  1  0.310611  0.345641  0.513818  1
  Fe  Fe41  1  0.418318  0.661595  0.527510  1
  Fe  Fe42  1  0.552472  0.988242  0.539170  1
  Fe  Fe43  1  0.292121  0.428575  0.560404  1
  Fe  Fe44  1  0.566767  0.781261  0.570453  1
  Fe  Fe45  1  0.719855  0.077018  0.586484  1
  Fe  Fe46  1  0.706462  0.282761  0.553262  1
  Fe  Fe47  1  0.975673  0.626042  0.565866  1
  Fe  Fe48  1  0.138362  0.916951  0.579230  1
  Fe  Fe49  1  0.899339  0.390458  0.599029  1
  Fe  Fe50  1  0.092040  0.688760  0.613581  1
  Fe  Fe51  1  0.256347  0.988831  0.626904  1
  Fe  Fe52  1  0.285248  0.209833  0.593289  1
  Fe  Fe53  1  0.519698  0.562331  0.600680  1
  Fe  Fe54  1  0.693265  0.859768  0.617192  1
  Fe  Fe55  1  0.440564  0.353984  0.633761  1
  Fe  Fe56  1  0.589266  0.645823  0.648072  1
  Fe  Fe57  1  0.743535  0.961094  0.666435  1
  Fe  Fe58  1  0.855428  0.184778  0.634499  1
  Fe  Fe59  1  0.003002  0.480620  0.649334  1
  Fe  Fe60  1  0.150132  0.775647  0.661422  1
  Fe  Fe61  1  0.892907  0.261272  0.684492  1
  Fe  Fe62  1  0.045389  0.570306  0.697608  1
  Fe  Fe63  1  0.226738  0.933619  0.701945  1
  Fe  Fe64  1  0.336100  0.144858  0.667202  1
  Fe  Fe65  1  0.478811  0.433323  0.681151  1
  Fe  Fe66  1  0.620660  0.728111  0.695875  1
