# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49491960
_cell_length_b   4.89266987
_cell_length_c   48.64930626
_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   Fe40
_cell_volume   1069.90321695
_cell_formula_units_Z   40
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  0.166850  0.983072  0.285069  1
  Fe  Fe2  1  0.667509  0.854448  0.305652  1
  Fe  Fe3  1  0.337121  0.483072  0.285069  1
  Fe  Fe4  1  0.836462  0.354448  0.305652  1
  Fe  Fe5  1  0.167154  0.708602  0.329262  1
  Fe  Fe6  1  0.667729  0.574814  0.351000  1
  Fe  Fe7  1  0.336817  0.208602  0.329262  1
  Fe  Fe8  1  0.836241  0.074814  0.351000  1
  Fe  Fe9  1  0.168049  0.431732  0.374402  1
  Fe  Fe10  1  0.668944  0.293657  0.396791  1
  Fe  Fe11  1  0.335922  0.931732  0.374402  1
  Fe  Fe12  1  0.835027  0.793657  0.396791  1
  Fe  Fe13  1  0.168526  0.151982  0.419823  1
  Fe  Fe14  1  0.668902  0.012494  0.442478  1
  Fe  Fe15  1  0.335445  0.651982  0.419823  1
  Fe  Fe16  1  0.835068  0.512494  0.442478  1
  Fe  Fe17  1  0.168737  0.871524  0.465363  1
  Fe  Fe18  1  0.668823  0.731526  0.488102  1
  Fe  Fe19  1  0.335234  0.371524  0.465363  1
  Fe  Fe20  1  0.835148  0.231526  0.488102  1
  Fe  Fe21  1  0.168823  0.590767  0.510952  1
  Fe  Fe22  1  0.668737  0.450769  0.533692  1
  Fe  Fe23  1  0.335148  0.090767  0.510952  1
  Fe  Fe24  1  0.835234  0.950769  0.533692  1
  Fe  Fe25  1  0.168902  0.309799  0.556577  1
  Fe  Fe26  1  0.668526  0.170311  0.579232  1
  Fe  Fe27  1  0.335068  0.809799  0.556577  1
  Fe  Fe28  1  0.835445  0.670311  0.579232  1
  Fe  Fe29  1  0.168944  0.028636  0.602264  1
  Fe  Fe30  1  0.668049  0.890561  0.624652  1
  Fe  Fe31  1  0.335027  0.528636  0.602264  1
  Fe  Fe32  1  0.835922  0.390561  0.624652  1
  Fe  Fe33  1  0.167729  0.747478  0.648055  1
  Fe  Fe34  1  0.667154  0.613691  0.669793  1
  Fe  Fe35  1  0.336241  0.247478  0.648055  1
  Fe  Fe36  1  0.836817  0.113691  0.669793  1
  Fe  Fe37  1  0.167509  0.467845  0.693402  1
  Fe  Fe38  1  0.666850  0.339221  0.713986  1
  Fe  Fe39  1  0.336462  0.967845  0.693402  1
  Fe  Fe40  1  0.837121  0.839221  0.713986  1
