# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05845059
_cell_length_b   6.35872017
_cell_length_c   47.68621403
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe44
_cell_volume   1167.46555127
_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  0.707337  0.544127  0.280899  1
  Fe  Fe2  1  0.926114  0.980152  0.319827  1
  Fe  Fe3  1  0.096647  0.321196  0.284842  1
  Fe  Fe4  1  0.307149  0.743114  0.299810  1
  Fe  Fe5  1  0.131371  0.390730  0.334843  1
  Fe  Fe6  1  0.350084  0.828788  0.350176  1
  Fe  Fe7  1  0.529678  0.188552  0.313722  1
  Fe  Fe8  1  0.733171  0.595695  0.331201  1
  Fe  Fe9  1  0.565010  0.258976  0.364954  1
  Fe  Fe10  1  0.772170  0.673507  0.381387  1
  Fe  Fe11  1  0.964239  0.056107  0.370161  1
  Fe  Fe12  1  0.169850  0.467551  0.384776  1
  Fe  Fe13  1  0.002066  0.131365  0.420272  1
  Fe  Fe14  1  0.206345  0.540314  0.434086  1
  Fe  Fe15  1  0.387429  0.903072  0.401553  1
  Fe  Fe16  1  0.603365  0.335350  0.415905  1
  Fe  Fe17  1  0.426737  0.980798  0.454852  1
  Fe  Fe18  1  0.649019  0.425907  0.466668  1
  Fe  Fe19  1  0.811730  0.752275  0.433297  1
  Fe  Fe20  1  0.038388  0.203770  0.469892  1
  Fe  Fe21  1  0.857617  0.842228  0.491593  1
  Fe  Fe22  1  0.107003  0.345873  0.517075  1
  Fe  Fe23  1  0.253546  0.632079  0.482514  1
  Fe  Fe24  1  0.502932  0.135724  0.507997  1
  Fe  Fe25  1  0.322161  0.774182  0.529697  1
  Fe  Fe26  1  0.548819  0.225677  0.566292  1
  Fe  Fe27  1  0.711530  0.552044  0.532922  1
  Fe  Fe28  1  0.933812  0.997154  0.544738  1
  Fe  Fe29  1  0.757184  0.642601  0.583684  1
  Fe  Fe30  1  0.973120  0.074880  0.598037  1
  Fe  Fe31  1  0.154204  0.437637  0.565504  1
  Fe  Fe32  1  0.358483  0.846587  0.579318  1
  Fe  Fe33  1  0.190699  0.510400  0.614814  1
  Fe  Fe34  1  0.396310  0.921844  0.629429  1
  Fe  Fe35  1  0.588380  0.304444  0.618202  1
  Fe  Fe36  1  0.795539  0.718975  0.634636  1
  Fe  Fe37  1  0.627378  0.382256  0.668389  1
  Fe  Fe38  1  0.830871  0.789400  0.685867  1
  Fe  Fe39  1  0.010466  0.149164  0.649414  1
  Fe  Fe40  1  0.229179  0.587222  0.664746  1
  Fe  Fe41  1  0.053400  0.234837  0.699780  1
  Fe  Fe42  1  0.263902  0.656756  0.714748  1
  Fe  Fe43  1  0.434435  0.997799  0.679763  1
  Fe  Fe44  1  0.653212  0.433824  0.718690  1
