# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37670072
_cell_length_b   6.37140238
_cell_length_c   46.63932296
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1856.60246268
_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  0.801772  0.803119  0.287809  1
  Fe  Fe2  1  0.301772  0.303119  0.287809  1
  Fe  Fe3  1  0.206591  0.707838  0.311774  1
  Fe  Fe4  1  0.706591  0.207838  0.311774  1
  Fe  Fe5  1  0.551772  0.553119  0.287809  1
  Fe  Fe6  1  0.051772  0.053119  0.287809  1
  Fe  Fe7  1  0.956591  0.457838  0.311774  1
  Fe  Fe8  1  0.456591  0.957838  0.311774  1
  Fe  Fe9  1  0.627411  0.628586  0.337522  1
  Fe  Fe10  1  0.127411  0.128586  0.337522  1
  Fe  Fe11  1  0.042070  0.543154  0.362031  1
  Fe  Fe12  1  0.542070  0.043154  0.362031  1
  Fe  Fe13  1  0.377411  0.378586  0.337522  1
  Fe  Fe14  1  0.877411  0.878586  0.337522  1
  Fe  Fe15  1  0.792070  0.293154  0.362031  1
  Fe  Fe16  1  0.292070  0.793154  0.362031  1
  Fe  Fe17  1  0.459646  0.460649  0.387361  1
  Fe  Fe18  1  0.959646  0.960649  0.387361  1
  Fe  Fe19  1  0.875603  0.376521  0.412211  1
  Fe  Fe20  1  0.375603  0.876521  0.412211  1
  Fe  Fe21  1  0.209646  0.210649  0.387361  1
  Fe  Fe22  1  0.709646  0.710649  0.387361  1
  Fe  Fe23  1  0.625603  0.126521  0.412211  1
  Fe  Fe24  1  0.125603  0.626521  0.412211  1
  Fe  Fe25  1  0.292504  0.293339  0.437343  1
  Fe  Fe26  1  0.792504  0.793339  0.437343  1
  Fe  Fe27  1  0.708839  0.209589  0.462304  1
  Fe  Fe28  1  0.208839  0.709589  0.462304  1
  Fe  Fe29  1  0.042504  0.043339  0.437343  1
  Fe  Fe30  1  0.542504  0.543339  0.437343  1
  Fe  Fe31  1  0.458839  0.959589  0.462304  1
  Fe  Fe32  1  0.958839  0.459589  0.462304  1
  Fe  Fe33  1  0.125542  0.126209  0.487377  1
  Fe  Fe34  1  0.625542  0.626209  0.487377  1
  Fe  Fe35  1  0.541962  0.042545  0.512364  1
  Fe  Fe36  1  0.041962  0.542545  0.512364  1
  Fe  Fe37  1  0.875542  0.876209  0.487377  1
  Fe  Fe38  1  0.375542  0.376209  0.487377  1
  Fe  Fe39  1  0.291962  0.792545  0.512364  1
  Fe  Fe40  1  0.791962  0.292545  0.512364  1
  Fe  Fe41  1  0.958665  0.959165  0.537437  1
  Fe  Fe42  1  0.458665  0.459165  0.537437  1
  Fe  Fe43  1  0.375000  0.875415  0.562398  1
  Fe  Fe44  1  0.875000  0.375415  0.562398  1
  Fe  Fe45  1  0.708665  0.709165  0.537437  1
  Fe  Fe46  1  0.208665  0.209165  0.537437  1
  Fe  Fe47  1  0.125000  0.625415  0.562398  1
  Fe  Fe48  1  0.625000  0.125415  0.562398  1
  Fe  Fe49  1  0.791901  0.792233  0.587531  1
  Fe  Fe50  1  0.291901  0.292233  0.587531  1
  Fe  Fe51  1  0.207858  0.708104  0.612380  1
  Fe  Fe52  1  0.707858  0.208104  0.612380  1
  Fe  Fe53  1  0.541901  0.542233  0.587531  1
  Fe  Fe54  1  0.041901  0.042233  0.587531  1
  Fe  Fe55  1  0.957858  0.458104  0.612380  1
  Fe  Fe56  1  0.457858  0.958104  0.612380  1
  Fe  Fe57  1  0.625434  0.625600  0.637711  1
  Fe  Fe58  1  0.125434  0.125600  0.637711  1
  Fe  Fe59  1  0.040093  0.540168  0.662219  1
  Fe  Fe60  1  0.540093  0.040168  0.662219  1
  Fe  Fe61  1  0.375434  0.375600  0.637711  1
  Fe  Fe62  1  0.875434  0.875600  0.637711  1
  Fe  Fe63  1  0.790093  0.290168  0.662219  1
  Fe  Fe64  1  0.290093  0.790168  0.662219  1
  Fe  Fe65  1  0.460913  0.460916  0.687967  1
  Fe  Fe66  1  0.960913  0.960916  0.687967  1
  Fe  Fe67  1  0.865732  0.365635  0.711932  1
  Fe  Fe68  1  0.365732  0.865635  0.711932  1
  Fe  Fe69  1  0.210913  0.210916  0.687967  1
  Fe  Fe70  1  0.710913  0.710916  0.687967  1
  Fe  Fe71  1  0.615732  0.115635  0.711932  1
  Fe  Fe72  1  0.115732  0.615635  0.711932  1
