# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11076211
_cell_length_b   6.61173542
_cell_length_c   49.73161093
_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   Fe54
_cell_volume   1351.66895219
_cell_formula_units_Z   54
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  0.750279  0.100833  0.312144  1
  Fe  Fe2  1  0.750279  0.830119  0.278509  1
  Fe  Fe3  1  0.750279  0.449751  0.293119  1
  Fe  Fe4  1  0.250279  0.051667  0.284202  1
  Fe  Fe5  1  0.250279  0.684107  0.299842  1
  Fe  Fe6  1  0.250279  0.331450  0.317664  1
  Fe  Fe7  1  0.750279  0.033845  0.361176  1
  Fe  Fe8  1  0.750279  0.743652  0.326832  1
  Fe  Fe9  1  0.750279  0.392419  0.344071  1
  Fe  Fe10  1  0.250279  0.965643  0.333176  1
  Fe  Fe11  1  0.250279  0.612176  0.350473  1
  Fe  Fe12  1  0.250279  0.251590  0.366847  1
  Fe  Fe13  1  0.750279  0.965140  0.411084  1
  Fe  Fe14  1  0.750279  0.678393  0.377531  1
  Fe  Fe15  1  0.750279  0.322099  0.394252  1
  Fe  Fe16  1  0.250279  0.895878  0.383720  1
  Fe  Fe17  1  0.250279  0.538444  0.400288  1
  Fe  Fe18  1  0.250279  0.181905  0.416928  1
  Fe  Fe19  1  0.750279  0.895014  0.461053  1
  Fe  Fe20  1  0.750279  0.608515  0.427648  1
  Fe  Fe21  1  0.750279  0.251890  0.444338  1
  Fe  Fe22  1  0.250279  0.824891  0.433659  1
  Fe  Fe23  1  0.250279  0.468199  0.450294  1
  Fe  Fe24  1  0.250279  0.111441  0.466945  1
  Fe  Fe25  1  0.750279  0.824703  0.511037  1
  Fe  Fe26  1  0.750279  0.538244  0.477700  1
  Fe  Fe27  1  0.750279  0.181512  0.494369  1
  Fe  Fe28  1  0.250279  0.754617  0.483635  1
  Fe  Fe29  1  0.250279  0.397807  0.500303  1
  Fe  Fe30  1  0.250279  0.041075  0.516973  1
  Fe  Fe31  1  0.750279  0.754429  0.561014  1
  Fe  Fe32  1  0.750279  0.467878  0.527727  1
  Fe  Fe33  1  0.750279  0.111120  0.544379  1
  Fe  Fe34  1  0.250279  0.684306  0.533619  1
  Fe  Fe35  1  0.250279  0.327429  0.550335  1
  Fe  Fe36  1  0.250279  0.970804  0.567024  1
  Fe  Fe37  1  0.750279  0.683441  0.610953  1
  Fe  Fe38  1  0.750279  0.397415  0.577745  1
  Fe  Fe39  1  0.750279  0.040875  0.594385  1
  Fe  Fe40  1  0.250279  0.614179  0.583589  1
  Fe  Fe41  1  0.250279  0.257220  0.600420  1
  Fe  Fe42  1  0.250279  0.900926  0.617142  1
  Fe  Fe43  1  0.750279  0.613676  0.661497  1
  Fe  Fe44  1  0.750279  0.327729  0.627825  1
  Fe  Fe45  1  0.750279  0.967143  0.644199  1
  Fe  Fe46  1  0.250279  0.545474  0.633496  1
  Fe  Fe47  1  0.250279  0.186900  0.650601  1
  Fe  Fe48  1  0.250279  0.835667  0.667841  1
  Fe  Fe49  1  0.750279  0.527652  0.710471  1
  Fe  Fe50  1  0.750279  0.247869  0.677008  1
  Fe  Fe51  1  0.750279  0.895212  0.694831  1
  Fe  Fe52  1  0.250279  0.478486  0.682528  1
  Fe  Fe53  1  0.250279  0.129568  0.701554  1
  Fe  Fe54  1  0.250279  0.749200  0.716163  1
