# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04691091
_cell_length_b   8.98206916
_cell_length_c   47.30190155
_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   Fe66
_cell_volume   1675.8704418
_cell_formula_units_Z   66
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  0.119039  0.820957  0.279515  1
  Fe  Fe2  1  0.275470  0.134549  0.293196  1
  Fe  Fe3  1  0.430452  0.444625  0.307770  1
  Fe  Fe4  1  0.537117  0.656286  0.273372  1
  Fe  Fe5  1  0.696737  0.976816  0.286426  1
  Fe  Fe6  1  0.854087  0.291888  0.299719  1
  Fe  Fe7  1  0.590109  0.763814  0.321873  1
  Fe  Fe8  1  0.747960  0.079737  0.335595  1
  Fe  Fe9  1  0.905324  0.394638  0.349297  1
  Fe  Fe10  1  0.010184  0.603927  0.313637  1
  Fe  Fe11  1  0.169200  0.922107  0.328767  1
  Fe  Fe12  1  0.326007  0.235915  0.342712  1
  Fe  Fe13  1  0.062737  0.709580  0.362971  1
  Fe  Fe14  1  0.220699  0.025654  0.377277  1
  Fe  Fe15  1  0.378596  0.341608  0.391086  1
  Fe  Fe16  1  0.484111  0.552261  0.356392  1
  Fe  Fe17  1  0.641900  0.867976  0.370249  1
  Fe  Fe18  1  0.799760  0.183858  0.384134  1
  Fe  Fe19  1  0.536249  0.657057  0.404882  1
  Fe  Fe20  1  0.693976  0.972661  0.418780  1
  Fe  Fe21  1  0.851834  0.288527  0.432655  1
  Fe  Fe22  1  0.957468  0.499423  0.397905  1
  Fe  Fe23  1  0.114966  0.814567  0.411752  1
  Fe  Fe24  1  0.272909  0.130603  0.425744  1
  Fe  Fe25  1  0.009515  0.604039  0.446499  1
  Fe  Fe26  1  0.167203  0.919563  0.460356  1
  Fe  Fe27  1  0.325018  0.235342  0.474264  1
  Fe  Fe28  1  0.430683  0.446300  0.439598  1
  Fe  Fe29  1  0.588359  0.761801  0.453441  1
  Fe  Fe30  1  0.746120  0.077473  0.467317  1
  Fe  Fe31  1  0.482787  0.551030  0.488144  1
  Fe  Fe32  1  0.640497  0.866601  0.501999  1
  Fe  Fe33  1  0.798230  0.182216  0.515863  1
  Fe  Fe34  1  0.903908  0.393198  0.481200  1
  Fe  Fe35  1  0.061641  0.708813  0.495064  1
  Fe  Fe36  1  0.219351  0.024384  0.508918  1
  Fe  Fe37  1  0.956019  0.497941  0.529746  1
  Fe  Fe38  1  0.113779  0.813612  0.543622  1
  Fe  Fe39  1  0.271455  0.129114  0.557465  1
  Fe  Fe40  1  0.377121  0.340071  0.522798  1
  Fe  Fe41  1  0.534936  0.655850  0.536707  1
  Fe  Fe42  1  0.692623  0.971375  0.550563  1
  Fe  Fe43  1  0.429229  0.444811  0.571319  1
  Fe  Fe44  1  0.587172  0.760847  0.585311  1
  Fe  Fe45  1  0.744671  0.075991  0.599158  1
  Fe  Fe46  1  0.850305  0.286886  0.564408  1
  Fe  Fe47  1  0.008163  0.602752  0.578283  1
  Fe  Fe48  1  0.165890  0.918356  0.592180  1
  Fe  Fe49  1  0.902379  0.391556  0.612929  1
  Fe  Fe50  1  0.060239  0.707438  0.626814  1
  Fe  Fe51  1  0.218027  0.023153  0.640670  1
  Fe  Fe52  1  0.323542  0.233806  0.605976  1
  Fe  Fe53  1  0.481440  0.549760  0.619786  1
  Fe  Fe54  1  0.639401  0.865834  0.634092  1
  Fe  Fe55  1  0.376132  0.339498  0.654351  1
  Fe  Fe56  1  0.532938  0.653307  0.668296  1
  Fe  Fe57  1  0.691954  0.971487  0.683426  1
  Fe  Fe58  1  0.796815  0.180776  0.647766  1
  Fe  Fe59  1  0.954179  0.495676  0.661468  1
  Fe  Fe60  1  0.112030  0.811599  0.675190  1
  Fe  Fe61  1  0.848051  0.283525  0.697344  1
  Fe  Fe62  1  0.005402  0.598597  0.710637  1
  Fe  Fe63  1  0.165021  0.919128  0.723690  1
  Fe  Fe64  1  0.271686  0.130789  0.689293  1
  Fe  Fe65  1  0.426668  0.440865  0.703867  1
  Fe  Fe66  1  0.583099  0.754457  0.717548  1
