# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.42982234
_cell_length_b   6.42429389
_cell_length_c   65.07714212
_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   Fe33
_cell_volume   1015.84721382
_cell_formula_units_Z   33
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  0.145142  0.731960  0.195873  1
  Fe  Fe2  1  0.659399  0.446805  0.173904  1
  Fe  Fe3  1  0.382747  1.092654  0.185245  1
  Fe  Fe4  1  0.531584  0.651019  0.230506  1
  Fe  Fe5  1  -0.027687  0.369880  0.208197  1
  Fe  Fe6  1  0.752581  1.010621  0.219717  1
  Fe  Fe7  1  0.910499  0.569378  0.264936  1
  Fe  Fe8  1  0.306445  0.291057  0.242409  1
  Fe  Fe9  1  0.145839  0.930067  0.254245  1
  Fe  Fe10  1  0.212273  0.503276  0.300123  1
  Fe  Fe11  1  0.562879  0.217212  0.277492  1
  Fe  Fe12  1  0.714769  0.854614  0.288343  1
  Fe  Fe13  1  0.645228  0.427173  0.334263  1
  Fe  Fe14  1  0.061169  0.140294  0.311269  1
  Fe  Fe15  1  0.413056  0.788581  0.323427  1
  Fe  Fe16  1  0.250052  0.346136  0.368937  1
  Fe  Fe17  1  0.796966  1.065882  0.346458  1
  Fe  Fe18  1  0.037581  0.706524  0.357577  1
  Fe  Fe19  1  0.877003  0.265539  0.403761  1
  Fe  Fe20  1  0.450796  0.985906  0.380877  1
  Fe  Fe21  1  0.675416  0.625726  0.391872  1
  Fe  Fe22  1  0.478795  0.184270  0.438362  1
  Fe  Fe23  1  0.087001  0.904889  0.415227  1
  Fe  Fe24  1  0.332366  0.546112  0.426259  1
  Fe  Fe25  1  0.910122  1.110420  0.472349  1
  Fe  Fe26  1  0.709541  0.822826  0.449524  1
  Fe  Fe27  1  0.075792  0.471847  0.461397  1
  Fe  Fe28  1  0.143292  1.045768  0.507525  1
  Fe  Fe29  1  0.396564  0.756198  0.484812  1
  Fe  Fe30  1  0.640651  0.397443  0.495478  1
  Fe  Fe31  1  0.639545  0.979002  0.540637  1
  Fe  Fe32  1  0.935057  0.684031  0.518852  1
  Fe  Fe33  1  0.341391  0.335299  0.530728  1
