# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59384511
_cell_length_b   8.86889113
_cell_length_c   47.95147907
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.41749034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1091.21828704
_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  0.841468  0.679701  0.308133  1
  Fe  Fe2  1  0.608183  0.213356  0.286262  1
  Fe  Fe3  1  0.469302  0.935318  0.304534  1
  Fe  Fe4  1  0.234453  0.465717  0.282799  1
  Fe  Fe5  1  0.308679  0.614152  0.353548  1
  Fe  Fe6  1  0.074673  0.146208  0.330932  1
  Fe  Fe7  1  0.936308  0.869364  0.349628  1
  Fe  Fe8  1  0.702663  0.402116  0.327375  1
  Fe  Fe9  1  0.775758  0.548319  0.399150  1
  Fe  Fe10  1  0.541968  0.080761  0.376444  1
  Fe  Fe11  1  0.403555  0.803868  0.395224  1
  Fe  Fe12  1  0.169804  0.336386  0.372691  1
  Fe  Fe13  1  0.242931  0.482667  0.444709  1
  Fe  Fe14  1  0.009249  0.015313  0.421977  1
  Fe  Fe15  1  0.870760  0.738279  0.440785  1
  Fe  Fe16  1  0.637075  0.270918  0.418126  1
  Fe  Fe17  1  0.710135  0.417076  0.490247  1
  Fe  Fe18  1  0.476481  0.949771  0.467512  1
  Fe  Fe19  1  0.337973  0.672706  0.486334  1
  Fe  Fe20  1  0.104319  0.205402  0.463621  1
  Fe  Fe21  1  0.177356  0.351514  0.535767  1
  Fe  Fe22  1  0.943701  0.884211  0.513054  1
  Fe  Fe23  1  0.805194  0.607145  0.531876  1
  Fe  Fe24  1  0.571539  0.139840  0.509141  1
  Fe  Fe25  1  0.644600  0.285998  0.581262  1
  Fe  Fe26  1  0.410915  0.818637  0.558603  1
  Fe  Fe27  1  0.272425  0.541604  0.577411  1
  Fe  Fe28  1  0.038744  0.074249  0.554679  1
  Fe  Fe29  1  0.111870  0.220530  0.626697  1
  Fe  Fe30  1  0.878119  0.753049  0.604164  1
  Fe  Fe31  1  0.739707  0.476155  0.622944  1
  Fe  Fe32  1  0.505917  0.008598  0.600238  1
  Fe  Fe33  1  0.579011  0.154800  0.672013  1
  Fe  Fe34  1  0.345366  0.687552  0.649760  1
  Fe  Fe35  1  0.207001  0.410708  0.668456  1
  Fe  Fe36  1  0.972996  0.942765  0.645839  1
  Fe  Fe37  1  0.047221  0.091199  0.716589  1
  Fe  Fe38  1  0.812372  0.621599  0.694854  1
  Fe  Fe39  1  0.673491  0.343560  0.713126  1
  Fe  Fe40  1  0.440206  0.877215  0.691255  1
