# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32206383
_cell_length_b   5.32138834
_cell_length_c   47.06877632
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe44
_cell_volume   1306.09136265
_cell_formula_units_Z   44
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  0.362951  0.363058  0.278870  1
  Fe  Fe2  1  0.862951  0.863058  0.278870  1
  Fe  Fe3  1  0.790261  0.290406  0.298734  1
  Fe  Fe4  1  0.290261  0.790406  0.298734  1
  Fe  Fe5  1  0.203467  0.203650  0.320988  1
  Fe  Fe6  1  0.703467  0.703650  0.320988  1
  Fe  Fe7  1  0.623883  0.124100  0.340732  1
  Fe  Fe8  1  0.123883  0.624100  0.340732  1
  Fe  Fe9  1  0.038448  0.038700  0.362234  1
  Fe  Fe10  1  0.538448  0.538700  0.362234  1
  Fe  Fe11  1  0.457426  0.957711  0.382663  1
  Fe  Fe12  1  0.957426  0.457711  0.382663  1
  Fe  Fe13  1  0.873539  0.873859  0.403764  1
  Fe  Fe14  1  0.373539  0.373859  0.403764  1
  Fe  Fe15  1  0.291511  0.791865  0.424422  1
  Fe  Fe16  1  0.791511  0.291865  0.424422  1
  Fe  Fe17  1  0.708262  0.708650  0.445374  1
  Fe  Fe18  1  0.208262  0.208650  0.445374  1
  Fe  Fe19  1  0.125853  0.626274  0.466124  1
  Fe  Fe20  1  0.625853  0.126274  0.466124  1
  Fe  Fe21  1  0.542826  0.543281  0.487022  1
  Fe  Fe22  1  0.042826  0.043281  0.487022  1
  Fe  Fe23  1  0.960316  0.460805  0.507796  1
  Fe  Fe24  1  0.460316  0.960805  0.507796  1
  Fe  Fe25  1  0.377289  0.377812  0.528694  1
  Fe  Fe26  1  0.877289  0.877812  0.528694  1
  Fe  Fe27  1  0.794879  0.295436  0.549444  1
  Fe  Fe28  1  0.294879  0.795436  0.549444  1
  Fe  Fe29  1  0.211630  0.212221  0.570395  1
  Fe  Fe30  1  0.711630  0.712221  0.570395  1
  Fe  Fe31  1  0.629602  0.130227  0.591054  1
  Fe  Fe32  1  0.129602  0.630227  0.591054  1
  Fe  Fe33  1  0.045716  0.046375  0.612155  1
  Fe  Fe34  1  0.545716  0.546375  0.612155  1
  Fe  Fe35  1  0.464693  0.965386  0.632584  1
  Fe  Fe36  1  0.964693  0.465386  0.632584  1
  Fe  Fe37  1  0.879258  0.879985  0.654086  1
  Fe  Fe38  1  0.379258  0.379985  0.654086  1
  Fe  Fe39  1  0.299675  0.800435  0.673830  1
  Fe  Fe40  1  0.799675  0.300435  0.673830  1
  Fe  Fe41  1  0.712881  0.713680  0.696083  1
  Fe  Fe42  1  0.212881  0.213680  0.696083  1
  Fe  Fe43  1  0.140190  0.641028  0.715948  1
  Fe  Fe44  1  0.640190  0.141028  0.715948  1
