# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.30243033
_cell_length_b   6.36837095
_cell_length_c   56.82819735
_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   833.256537481
_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  0.331662  0.811804  0.221250  1
  Fe  Fe2  1  0.524513  0.525599  0.193980  1
  Fe  Fe3  1  0.272805  0.178529  0.208522  1
  Fe  Fe4  1  0.548134  0.743243  0.261680  1
  Fe  Fe5  1  0.764740  0.458111  0.234870  1
  Fe  Fe6  1  0.534420  1.102227  0.248178  1
  Fe  Fe7  1  0.790382  0.669459  0.301742  1
  Fe  Fe8  1  0.312210  0.390630  0.274687  1
  Fe  Fe9  1  0.325504  1.025246  0.288449  1
  Fe  Fe10  1  0.344857  0.600732  0.341417  1
  Fe  Fe11  1  0.551353  0.313957  0.314820  1
  Fe  Fe12  1  0.563842  0.956628  0.328309  1
  Fe  Fe13  1  0.551201  0.526662  0.382270  1
  Fe  Fe14  1  0.344916  0.239894  0.355662  1
  Fe  Fe15  1  0.562685  0.883900  0.368805  1
  Fe  Fe16  1  0.310977  0.449746  0.422383  1
  Fe  Fe17  1  0.790881  0.171130  0.395303  1
  Fe  Fe18  1  0.325812  0.815222  0.408699  1
  Fe  Fe19  1  0.767067  0.383505  0.462203  1
  Fe  Fe20  1  0.550691  1.097584  0.435360  1
  Fe  Fe21  1  0.526315  0.737723  0.449084  1
  Fe  Fe22  1  0.521998  0.309701  0.502296  1
  Fe  Fe23  1  0.305749  1.028401  0.475210  1
  Fe  Fe24  1  0.286169  0.662566  0.489117  1
  Fe  Fe25  1  0.309405  0.239766  0.542894  1
  Fe  Fe26  1  0.509843  0.951466  0.515543  1
  Fe  Fe27  1  0.746516  0.595600  0.528657  1
  Fe  Fe28  1  0.765820  0.171689  0.582523  1
  Fe  Fe29  1  0.542645  0.883174  0.556243  1
  Fe  Fe30  1  0.537267  0.525777  0.569144  1
  Fe  Fe31  1  0.526647  1.100886  0.623186  1
  Fe  Fe32  1  0.739342  0.806811  0.597011  1
  Fe  Fe33  1  0.285304  0.452018  0.608969  1
