# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.36802419
_cell_length_b   6.83671974
_cell_length_c   66.20567702
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe39
_cell_volume   1044.69843919
_cell_formula_units_Z   39
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  0.488598  0.229746  0.135173  1
  Fe  Fe2  1  0.498126  0.577156  0.142522  1
  Fe  Fe3  1  0.505276  0.931585  0.154608  1
  Fe  Fe4  1  1.036608  0.290324  0.168411  1
  Fe  Fe5  1  0.977913  0.638378  0.174624  1
  Fe  Fe6  1  1.049370  0.992835  0.188125  1
  Fe  Fe7  1  0.779014  0.326417  0.205876  1
  Fe  Fe8  1  0.479298  0.689177  0.205714  1
  Fe  Fe9  1  0.371946  0.996487  0.223583  1
  Fe  Fe10  1  0.227928  0.287565  0.244214  1
  Fe  Fe11  1  0.875795  0.637942  0.236900  1
  Fe  Fe12  1  0.783235  0.932059  0.257201  1
  Fe  Fe13  1  0.397243  0.203824  0.279645  1
  Fe  Fe14  1  1.112937  0.557976  0.269808  1
  Fe  Fe15  1  0.531257  0.845030  0.291616  1
  Fe  Fe16  1  0.984261  0.126948  0.314245  1
  Fe  Fe17  1  0.768803  0.482333  0.303669  1
  Fe  Fe18  1  0.190648  0.767701  0.325954  1
  Fe  Fe19  1  0.404974  0.406183  0.337666  1
  Fe  Fe20  1  0.831017  0.690825  0.360130  1
  Fe  Fe21  1  0.617996  0.048504  0.348898  1
  Fe  Fe22  1  1.045343  0.329306  0.371842  1
  Fe  Fe23  1  0.467188  0.614674  0.394128  1
  Fe  Fe24  1  0.251730  0.970060  0.383551  1
  Fe  Fe25  1  0.704735  0.251977  0.406181  1
  Fe  Fe26  1  1.123054  0.539031  0.427989  1
  Fe  Fe27  1  0.838749  0.893183  0.418152  1
  Fe  Fe28  1  0.452756  0.164949  0.440596  1
  Fe  Fe29  1  0.360196  0.459066  0.460896  1
  Fe  Fe30  1  1.008063  0.809443  0.453583  1
  Fe  Fe31  1  0.864046  0.100520  0.474213  1
  Fe  Fe32  1  0.756693  0.407831  0.492082  1
  Fe  Fe33  1  0.456977  0.770590  0.491921  1
  Fe  Fe34  1  0.186621  0.104172  0.509672  1
  Fe  Fe35  1  0.258078  0.458629  0.523173  1
  Fe  Fe36  1  0.199383  0.806684  0.529386  1
  Fe  Fe37  1  0.730715  0.165422  0.543189  1
  Fe  Fe38  1  0.737865  0.519851  0.555275  1
  Fe  Fe39  1  0.747393  0.867262  0.562624  1
