# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58108764
_cell_length_b   8.71983261
_cell_length_c   48.07972644
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.57914534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1070.00563103
_cell_formula_units_Z   40
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  0.833729  0.662681  0.306953  1
  Fe  Fe2  1  0.599806  0.196877  0.285019  1
  Fe  Fe3  1  0.461361  0.917551  0.302769  1
  Fe  Fe4  1  0.227638  0.451113  0.281715  1
  Fe  Fe5  1  0.300138  0.595077  0.352105  1
  Fe  Fe6  1  0.065703  0.127530  0.329391  1
  Fe  Fe7  1  0.928353  0.850746  0.348098  1
  Fe  Fe8  1  0.694154  0.383758  0.326067  1
  Fe  Fe9  1  0.766156  0.526123  0.397710  1
  Fe  Fe10  1  0.532794  0.060079  0.374922  1
  Fe  Fe11  1  0.394439  0.781998  0.393753  1
  Fe  Fe12  1  0.160878  0.315918  0.371138  1
  Fe  Fe13  1  0.232483  0.457468  0.443288  1
  Fe  Fe14  1  0.999246  0.991648  0.420492  1
  Fe  Fe15  1  0.860739  0.713370  0.439364  1
  Fe  Fe16  1  0.627468  0.247571  0.416624  1
  Fe  Fe17  1  0.698847  0.388871  0.488856  1
  Fe  Fe18  1  0.465643  0.923124  0.466066  1
  Fe  Fe19  1  0.327096  0.644784  0.484948  1
  Fe  Fe20  1  0.093884  0.179036  0.462170  1
  Fe  Fe21  1  0.165232  0.320308  0.534419  1
  Fe  Fe22  1  0.932020  0.854560  0.511642  1
  Fe  Fe23  1  0.793472  0.576220  0.530524  1
  Fe  Fe24  1  0.560269  0.110472  0.507734  1
  Fe  Fe25  1  0.631647  0.251772  0.579966  1
  Fe  Fe26  1  0.398376  0.785974  0.557225  1
  Fe  Fe27  1  0.259869  0.507696  0.576098  1
  Fe  Fe28  1  0.026632  0.041876  0.553302  1
  Fe  Fe29  1  0.098237  0.183426  0.625452  1
  Fe  Fe30  1  0.864676  0.717346  0.602836  1
  Fe  Fe31  1  0.726321  0.439265  0.621667  1
  Fe  Fe32  1  0.492959  0.973220  0.598880  1
  Fe  Fe33  1  0.564961  0.115586  0.670522  1
  Fe  Fe34  1  0.330762  0.648598  0.648491  1
  Fe  Fe35  1  0.193413  0.371814  0.667199  1
  Fe  Fe36  1  0.958977  0.904267  0.644485  1
  Fe  Fe37  1  0.031477  0.048231  0.714875  1
  Fe  Fe38  1  0.797755  0.581793  0.693821  1
  Fe  Fe39  1  0.659309  0.302467  0.711570  1
  Fe  Fe40  1  0.425387  0.836662  0.689636  1
