# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32425480
_cell_length_b   8.59306727
_cell_length_c   47.58134038
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   75.31253773
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe68
_cell_volume   1710.28225669
_cell_formula_units_Z   68
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  0.153301  0.886004  0.277951  1
  Fe  Fe2  1  0.896209  0.367181  0.289819  1
  Fe  Fe3  1  0.394413  0.124937  0.283322  1
  Fe  Fe4  1  0.149779  0.609626  0.295201  1
  Fe  Fe5  1  0.662500  0.853907  0.302844  1
  Fe  Fe6  1  0.407843  0.345588  0.316578  1
  Fe  Fe7  1  0.895531  0.102497  0.310171  1
  Fe  Fe8  1  0.646619  0.592193  0.321970  1
  Fe  Fe9  1  0.168304  0.836109  0.329872  1
  Fe  Fe10  1  0.925095  0.324954  0.342340  1
  Fe  Fe11  1  0.399401  0.078034  0.335485  1
  Fe  Fe12  1  0.149264  0.569192  0.348279  1
  Fe  Fe13  1  0.682709  0.812681  0.355838  1
  Fe  Fe14  1  0.438148  0.301132  0.368878  1
  Fe  Fe15  1  0.902238  0.057847  0.362398  1
  Fe  Fe16  1  0.655936  0.546120  0.374915  1
  Fe  Fe17  1  0.194083  0.789723  0.382237  1
  Fe  Fe18  1  0.948989  0.279187  0.395216  1
  Fe  Fe19  1  0.410572  0.034500  0.388472  1
  Fe  Fe20  1  0.165168  0.523387  0.401331  1
  Fe  Fe21  1  0.704501  0.767263  0.408444  1
  Fe  Fe22  1  0.459866  0.256046  0.421487  1
  Fe  Fe23  1  0.920126  0.011826  0.414884  1
  Fe  Fe24  1  0.675102  0.500642  0.427777  1
  Fe  Fe25  1  0.215037  0.744409  0.434756  1
  Fe  Fe26  1  0.970429  0.233303  0.447812  1
  Fe  Fe27  1  0.430321  0.988990  0.441137  1
  Fe  Fe28  1  0.185606  0.477712  0.454131  1
  Fe  Fe29  1  0.725682  0.721710  0.461042  1
  Fe  Fe30  1  0.481123  0.210428  0.474100  1
  Fe  Fe31  1  0.940887  0.966169  0.467472  1
  Fe  Fe32  1  0.696245  0.454892  0.480494  1
  Fe  Fe33  1  0.236413  0.698860  0.487364  1
  Fe  Fe34  1  0.991833  0.187601  0.500420  1
  Fe  Fe35  1  0.451552  0.943334  0.493763  1
  Fe  Fe36  1  0.206971  0.432074  0.506819  1
  Fe  Fe37  1  0.747139  0.676043  0.513688  1
  Fe  Fe38  1  0.502498  0.164766  0.526710  1
  Fe  Fe39  1  0.962261  0.920506  0.520082  1
  Fe  Fe40  1  0.717702  0.409224  0.533141  1
  Fe  Fe41  1  0.257779  0.653223  0.540051  1
  Fe  Fe42  1  0.013064  0.141945  0.553045  1
  Fe  Fe43  1  0.472955  0.897632  0.546371  1
  Fe  Fe44  1  0.228347  0.386525  0.559427  1
  Fe  Fe45  1  0.768282  0.630293  0.566406  1
  Fe  Fe46  1  0.523258  0.119108  0.579299  1
  Fe  Fe47  1  0.983518  0.874888  0.572695  1
  Fe  Fe48  1  0.738883  0.363671  0.585739  1
  Fe  Fe49  1  0.278216  0.607548  0.592852  1
  Fe  Fe50  1  0.032812  0.096434  0.605710  1
  Fe  Fe51  1  0.494396  0.851747  0.598967  1
  Fe  Fe52  1  0.249301  0.341212  0.611946  1
  Fe  Fe53  1  0.787448  0.584814  0.619267  1
  Fe  Fe54  1  0.541146  0.073087  0.631784  1
  Fe  Fe55  1  0.005236  0.829803  0.625304  1
  Fe  Fe56  1  0.760675  0.318254  0.638344  1
  Fe  Fe57  1  0.294120  0.561743  0.645904  1
  Fe  Fe58  1  0.043984  0.052900  0.658698  1
  Fe  Fe59  1  0.518289  0.805980  0.651842  1
  Fe  Fe60  1  0.275080  0.294825  0.664311  1
  Fe  Fe61  1  0.796765  0.538742  0.672213  1
  Fe  Fe62  1  0.547854  0.028438  0.684011  1
  Fe  Fe63  1  0.035541  0.785346  0.677604  1
  Fe  Fe64  1  0.780885  0.277027  0.691339  1
  Fe  Fe65  1  0.293606  0.521309  0.698982  1
  Fe  Fe66  1  0.048971  0.005998  0.710861  1
  Fe  Fe67  1  0.547176  0.763754  0.704363  1
  Fe  Fe68  1  0.290083  0.244931  0.716232  1
