# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.39270522
_cell_length_b   6.21221802
_cell_length_c   66.02995154
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe33
_cell_volume   981.469626607
_cell_formula_units_Z   33
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  0.018097  0.965059  0.191256  1
  Fe  Fe2  1  0.529278  0.692403  0.168992  1
  Fe  Fe3  1  0.249961  0.327978  0.179819  1
  Fe  Fe4  1  0.371565  0.878182  0.225954  1
  Fe  Fe5  1  0.825959  0.602090  0.203374  1
  Fe  Fe6  1  0.593720  0.240592  0.214557  1
  Fe  Fe7  1  0.715496  0.791353  0.260707  1
  Fe  Fe8  1  0.159649  0.515815  0.237853  1
  Fe  Fe9  1  0.936589  0.153333  0.249196  1
  Fe  Fe10  1  0.058410  0.704429  0.295388  1
  Fe  Fe11  1  0.499378  0.428871  0.272391  1
  Fe  Fe12  1  0.278443  1.066594  0.283856  1
  Fe  Fe13  1  0.400668  0.617586  0.330045  1
  Fe  Fe14  1  0.840256  0.342078  0.306986  1
  Fe  Fe15  1  0.620443  0.979791  0.318508  1
  Fe  Fe16  1  0.742640  0.530773  0.364692  1
  Fe  Fe17  1  0.181571  0.255273  0.341600  1
  Fe  Fe18  1  0.962565  0.892970  0.353162  1
  Fe  Fe19  1  0.084410  0.443987  0.399334  1
  Fe  Fe20  1  0.522877  0.168464  0.376214  1
  Fe  Fe21  1  0.305017  0.806119  0.387828  1
  Fe  Fe22  1  0.425890  0.357232  0.433969  1
  Fe  Fe23  1  0.863713  1.081642  0.410807  1
  Fe  Fe24  1  0.648308  0.719204  0.422529  1
  Fe  Fe25  1  0.767997  0.270123  0.468559  1
  Fe  Fe26  1  0.202831  0.994644  0.445349  1
  Fe  Fe27  1  -0.006288  0.632280  0.457311  1
  Fe  Fe28  1  0.129941  0.182904  0.502799  1
  Fe  Fe29  1  0.530783  0.906320  0.479843  1
  Fe  Fe30  1  0.351370  0.546348  0.492183  1
  Fe  Fe31  1  0.447898  1.119421  0.537620  1
  Fe  Fe32  1  0.771522  0.829678  0.515052  1
  Fe  Fe33  1  0.930729  0.466856  0.526795  1
