# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17419018
_cell_length_b   4.88795498
_cell_length_c   45.88344887
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.76918280
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1917.90497536
_cell_formula_units_Z   72
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  0.098526  0.045358  0.286905  1
  Fe  Fe2  1  0.364548  0.019643  0.297917  1
  Fe  Fe3  1  0.634778  0.971382  0.309745  1
  Fe  Fe4  1  0.098526  0.545358  0.286905  1
  Fe  Fe5  1  0.364548  0.519643  0.297917  1
  Fe  Fe6  1  0.634778  0.471382  0.309745  1
  Fe  Fe7  1  0.907553  0.914873  0.320846  1
  Fe  Fe8  1  0.178649  0.835190  0.334435  1
  Fe  Fe9  1  0.448494  0.786458  0.346045  1
  Fe  Fe10  1  0.907553  0.414873  0.320846  1
  Fe  Fe11  1  0.178649  0.335190  0.334435  1
  Fe  Fe12  1  0.448494  0.286458  0.346045  1
  Fe  Fe13  1  0.719243  0.730554  0.357688  1
  Fe  Fe14  1  0.989276  0.672070  0.369811  1
  Fe  Fe15  1  0.260486  0.606831  0.382704  1
  Fe  Fe16  1  0.719243  0.230554  0.357688  1
  Fe  Fe17  1  0.989276  0.172070  0.369811  1
  Fe  Fe18  1  0.260486  0.106831  0.382704  1
  Fe  Fe19  1  0.531185  0.550734  0.394487  1
  Fe  Fe20  1  0.801413  0.494301  0.406398  1
  Fe  Fe21  1  0.071687  0.435550  0.418606  1
  Fe  Fe22  1  0.531185  0.050734  0.394487  1
  Fe  Fe23  1  0.801413  0.994301  0.406398  1
  Fe  Fe24  1  0.071687  0.935550  0.418606  1
  Fe  Fe25  1  0.342787  0.373397  0.431051  1
  Fe  Fe26  1  0.613334  0.315901  0.443042  1
  Fe  Fe27  1  0.883624  0.258677  0.455067  1
  Fe  Fe28  1  0.342787  0.873397  0.431051  1
  Fe  Fe29  1  0.613334  0.815901  0.443042  1
  Fe  Fe30  1  0.883624  0.758677  0.455067  1
  Fe  Fe31  1  0.154140  0.199775  0.467223  1
  Fe  Fe32  1  0.425002  0.139151  0.479536  1
  Fe  Fe33  1  0.695524  0.080845  0.491634  1
  Fe  Fe34  1  0.154140  0.699775  0.467223  1
  Fe  Fe35  1  0.425002  0.639151  0.479536  1
  Fe  Fe36  1  0.695524  0.580845  0.491634  1
  Fe  Fe37  1  0.965901  0.023180  0.503681  1
  Fe  Fe38  1  0.236423  0.964875  0.515779  1
  Fe  Fe39  1  0.507285  0.904251  0.528092  1
  Fe  Fe40  1  0.965901  0.523180  0.503681  1
  Fe  Fe41  1  0.236423  0.464875  0.515779  1
  Fe  Fe42  1  0.507285  0.404251  0.528092  1
  Fe  Fe43  1  0.777802  0.845349  0.540248  1
  Fe  Fe44  1  0.048091  0.788125  0.552273  1
  Fe  Fe45  1  0.318639  0.730628  0.564264  1
  Fe  Fe46  1  0.777802  0.345349  0.540248  1
  Fe  Fe47  1  0.048091  0.288125  0.552273  1
  Fe  Fe48  1  0.318639  0.230628  0.564264  1
  Fe  Fe49  1  0.589739  0.668475  0.576709  1
  Fe  Fe50  1  0.860013  0.609725  0.588917  1
  Fe  Fe51  1  0.130241  0.553292  0.600828  1
  Fe  Fe52  1  0.589739  0.168475  0.576709  1
  Fe  Fe53  1  0.860013  0.109725  0.588917  1
  Fe  Fe54  1  0.130241  0.053292  0.600828  1
  Fe  Fe55  1  0.400940  0.497195  0.612611  1
  Fe  Fe56  1  0.672150  0.431956  0.625504  1
  Fe  Fe57  1  0.942183  0.373471  0.637627  1
  Fe  Fe58  1  0.400940  0.997195  0.612611  1
  Fe  Fe59  1  0.672150  0.931956  0.625504  1
  Fe  Fe60  1  0.942183  0.873471  0.637627  1
  Fe  Fe61  1  0.212932  0.317567  0.649270  1
  Fe  Fe62  1  0.482776  0.268836  0.660880  1
  Fe  Fe63  1  0.753873  0.189152  0.674469  1
  Fe  Fe64  1  0.212932  0.817567  0.649270  1
  Fe  Fe65  1  0.482776  0.768836  0.660880  1
  Fe  Fe66  1  0.753873  0.689152  0.674469  1
  Fe  Fe67  1  0.026647  0.132644  0.685570  1
  Fe  Fe68  1  0.296878  0.084382  0.697398  1
  Fe  Fe69  1  0.562900  0.058668  0.708410  1
  Fe  Fe70  1  0.026647  0.632644  0.685570  1
  Fe  Fe71  1  0.296878  0.584382  0.697398  1
  Fe  Fe72  1  0.562900  0.558668  0.708410  1
