# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02133070
_cell_length_b   4.94635951
_cell_length_c   51.35464557
_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   1021.49255047
_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  0.314375  0.211558  0.259028  1
  Fe  Fe2  1  0.814375  0.020548  0.280818  1
  Fe  Fe3  1  0.314375  0.711558  0.259028  1
  Fe  Fe4  1  0.814375  0.520548  0.280818  1
  Fe  Fe5  1  0.314375  0.861902  0.304208  1
  Fe  Fe6  1  0.814375  0.690774  0.326480  1
  Fe  Fe7  1  0.314375  0.361902  0.304208  1
  Fe  Fe8  1  0.814375  0.190774  0.326480  1
  Fe  Fe9  1  0.314375  0.525556  0.349496  1
  Fe  Fe10  1  0.814375  0.357072  0.372076  1
  Fe  Fe11  1  0.314375  0.025556  0.349496  1
  Fe  Fe12  1  0.814375  0.857072  0.372076  1
  Fe  Fe13  1  0.314375  0.190477  0.394911  1
  Fe  Fe14  1  0.814375  0.022775  0.417595  1
  Fe  Fe15  1  0.314375  0.690477  0.394911  1
  Fe  Fe16  1  0.814375  0.522775  0.417595  1
  Fe  Fe17  1  0.314375  0.855745  0.440370  1
  Fe  Fe18  1  0.814375  0.688277  0.463086  1
  Fe  Fe19  1  0.314375  0.355745  0.440370  1
  Fe  Fe20  1  0.814375  0.188277  0.463086  1
  Fe  Fe21  1  0.314375  0.521145  0.485848  1
  Fe  Fe22  1  0.814375  0.353677  0.508564  1
  Fe  Fe23  1  0.314375  0.021145  0.485848  1
  Fe  Fe24  1  0.814375  0.853677  0.508564  1
  Fe  Fe25  1  0.314375  0.186647  0.531340  1
  Fe  Fe26  1  0.814375  0.018945  0.554024  1
  Fe  Fe27  1  0.314375  0.686647  0.531340  1
  Fe  Fe28  1  0.814375  0.518945  0.554024  1
  Fe  Fe29  1  0.314375  0.852350  0.576859  1
  Fe  Fe30  1  0.814375  0.683866  0.599439  1
  Fe  Fe31  1  0.314375  0.352350  0.576859  1
  Fe  Fe32  1  0.814375  0.183866  0.599439  1
  Fe  Fe33  1  0.314375  0.518648  0.622455  1
  Fe  Fe34  1  0.814375  0.347520  0.644726  1
  Fe  Fe35  1  0.314375  0.018648  0.622455  1
  Fe  Fe36  1  0.814375  0.847520  0.644726  1
  Fe  Fe37  1  0.314375  0.188874  0.668117  1
  Fe  Fe38  1  0.814375  -0.002136  0.689907  1
  Fe  Fe39  1  0.314375  0.688874  0.668117  1
  Fe  Fe40  1  0.814375  0.497864  0.689907  1
