# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29549308
_cell_length_b   4.90364399
_cell_length_c   46.29908753
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.43466555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1962.6655397
_cell_formula_units_Z   72
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  0.122612  0.975384  0.291724  1
  Fe  Fe2  1  0.389551  0.942891  0.303112  1
  Fe  Fe3  1  0.660112  0.891438  0.314560  1
  Fe  Fe4  1  0.122612  0.475384  0.291724  1
  Fe  Fe5  1  0.389551  0.442891  0.303112  1
  Fe  Fe6  1  0.660112  0.391438  0.314560  1
  Fe  Fe7  1  0.931339  0.834070  0.325916  1
  Fe  Fe8  1  0.201667  0.763159  0.339065  1
  Fe  Fe9  1  0.471328  0.708634  0.350506  1
  Fe  Fe10  1  0.931339  0.334070  0.325916  1
  Fe  Fe11  1  0.201667  0.263159  0.339065  1
  Fe  Fe12  1  0.471328  0.208634  0.350506  1
  Fe  Fe13  1  0.741144  0.652023  0.362033  1
  Fe  Fe14  1  0.010661  0.593932  0.373854  1
  Fe  Fe15  1  0.281324  0.531237  0.386349  1
  Fe  Fe16  1  0.741144  0.152023  0.362033  1
  Fe  Fe17  1  0.010661  0.093932  0.373854  1
  Fe  Fe18  1  0.281324  0.031237  0.386349  1
  Fe  Fe19  1  0.551556  0.473330  0.398008  1
  Fe  Fe20  1  0.821400  0.415826  0.409725  1
  Fe  Fe21  1  0.091167  0.357401  0.421659  1
  Fe  Fe22  1  0.551556  0.973330  0.398008  1
  Fe  Fe23  1  0.821400  0.915826  0.409725  1
  Fe  Fe24  1  0.091167  0.857401  0.421659  1
  Fe  Fe25  1  0.361608  0.296653  0.433784  1
  Fe  Fe26  1  0.631730  0.238141  0.445583  1
  Fe  Fe27  1  0.901607  0.180158  0.457402  1
  Fe  Fe28  1  0.361608  0.796653  0.433784  1
  Fe  Fe29  1  0.631730  0.738141  0.445583  1
  Fe  Fe30  1  0.901607  0.680158  0.457402  1
  Fe  Fe31  1  0.171602  0.121383  0.469313  1
  Fe  Fe32  1  0.441881  0.061496  0.481323  1
  Fe  Fe33  1  0.711935  0.002792  0.493196  1
  Fe  Fe34  1  0.171602  0.621383  0.469313  1
  Fe  Fe35  1  0.441881  0.561496  0.481323  1
  Fe  Fe36  1  0.711935  0.502792  0.493196  1
  Fe  Fe37  1  0.981867  0.944566  0.505037  1
  Fe  Fe38  1  0.251921  0.885861  0.516910  1
  Fe  Fe39  1  0.522199  0.825975  0.528921  1
  Fe  Fe40  1  0.981867  0.444566  0.505037  1
  Fe  Fe41  1  0.251921  0.385861  0.516910  1
  Fe  Fe42  1  0.522199  0.325975  0.528921  1
  Fe  Fe43  1  0.792195  0.767200  0.540832  1
  Fe  Fe44  1  0.062072  0.709216  0.552651  1
  Fe  Fe45  1  0.332194  0.650704  0.564449  1
  Fe  Fe46  1  0.792195  0.267200  0.540832  1
  Fe  Fe47  1  0.062072  0.209216  0.552651  1
  Fe  Fe48  1  0.332194  0.150704  0.564449  1
  Fe  Fe49  1  0.602634  0.589957  0.576575  1
  Fe  Fe50  1  0.872402  0.531532  0.588508  1
  Fe  Fe51  1  0.142246  0.474028  0.600226  1
  Fe  Fe52  1  0.602634  0.089957  0.576575  1
  Fe  Fe53  1  0.872402  0.031532  0.588508  1
  Fe  Fe54  1  0.142246  0.974028  0.600226  1
  Fe  Fe55  1  0.412478  0.416121  0.611884  1
  Fe  Fe56  1  0.683141  0.353426  0.624380  1
  Fe  Fe57  1  0.952658  0.295335  0.636201  1
  Fe  Fe58  1  0.412478  0.916121  0.611884  1
  Fe  Fe59  1  0.683141  0.853426  0.624380  1
  Fe  Fe60  1  0.952658  0.795335  0.636201  1
  Fe  Fe61  1  0.222474  0.238724  0.647728  1
  Fe  Fe62  1  0.492135  0.184199  0.659169  1
  Fe  Fe63  1  0.762463  0.113287  0.672317  1
  Fe  Fe64  1  0.222474  0.738724  0.647728  1
  Fe  Fe65  1  0.492135  0.684199  0.659169  1
  Fe  Fe66  1  0.762463  0.613287  0.672317  1
  Fe  Fe67  1  0.033689  0.055920  0.683673  1
  Fe  Fe68  1  0.304250  0.004466  0.695122  1
  Fe  Fe69  1  0.571190  0.971974  0.706510  1
  Fe  Fe70  1  0.033689  0.555920  0.683673  1
  Fe  Fe71  1  0.304250  0.504466  0.695122  1
  Fe  Fe72  1  0.571190  0.471974  0.706510  1
