# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03928759
_cell_length_b   6.36356837
_cell_length_c   47.59899581
_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   1160.71216281
_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  0.658613  0.440186  0.295054  1
  Fe  Fe2  1  0.876089  0.875659  0.315136  1
  Fe  Fe3  1  0.044862  0.212124  0.286056  1
  Fe  Fe4  1  0.267887  0.659079  0.304532  1
  Fe  Fe5  1  0.100680  0.324928  0.335089  1
  Fe  Fe6  1  0.321983  0.767785  0.354733  1
  Fe  Fe7  1  0.488655  0.100785  0.323827  1
  Fe  Fe8  1  0.710411  0.544519  0.344985  1
  Fe  Fe9  1  0.543228  0.210471  0.374520  1
  Fe  Fe10  1  0.765879  0.655982  0.394842  1
  Fe  Fe11  1  0.932832  0.989573  0.364695  1
  Fe  Fe12  1  0.154814  0.433744  0.384923  1
  Fe  Fe13  1  0.987646  0.099723  0.414778  1
  Fe  Fe14  1  0.209764  0.544166  0.434876  1
  Fe  Fe15  1  0.376785  0.877896  0.404795  1
  Fe  Fe16  1  0.598628  0.321792  0.424738  1
  Fe  Fe17  1  0.431752  0.988350  0.454842  1
  Fe  Fe18  1  0.653699  0.432454  0.474850  1
  Fe  Fe19  1  0.820752  0.766247  0.444859  1
  Fe  Fe20  1  0.042695  0.210342  0.464837  1
  Fe  Fe21  1  0.875734  0.876732  0.494896  1
  Fe  Fe22  1  0.097705  0.320881  0.514886  1
  Fe  Fe23  1  0.264752  0.654662  0.484899  1
  Fe  Fe24  1  0.486722  0.098811  0.504889  1
  Fe  Fe25  1  0.319761  0.765201  0.534947  1
  Fe  Fe26  1  0.541704  0.209296  0.554926  1
  Fe  Fe27  1  0.708757  0.543089  0.524934  1
  Fe  Fe28  1  0.930705  0.987193  0.544943  1
  Fe  Fe29  1  0.763828  0.653751  0.575047  1
  Fe  Fe30  1  0.985671  0.097647  0.594990  1
  Fe  Fe31  1  0.152692  0.431377  0.564908  1
  Fe  Fe32  1  0.374810  0.875820  0.585006  1
  Fe  Fe33  1  0.207642  0.541799  0.614862  1
  Fe  Fe34  1  0.429624  0.985970  0.635090  1
  Fe  Fe35  1  0.596577  0.319561  0.604943  1
  Fe  Fe36  1  0.819228  0.765072  0.625264  1
  Fe  Fe37  1  0.652045  0.431024  0.654800  1
  Fe  Fe38  1  0.873802  0.874757  0.675958  1
  Fe  Fe39  1  0.040474  0.207758  0.645052  1
  Fe  Fe40  1  0.261777  0.650615  0.664696  1
  Fe  Fe41  1  0.094569  0.316464  0.695252  1
  Fe  Fe42  1  0.317595  0.763419  0.713729  1
  Fe  Fe43  1  0.486367  0.099884  0.684649  1
  Fe  Fe44  1  0.703843  0.535357  0.704731  1
