# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.44593712
_cell_length_b   6.50162020
_cell_length_c   64.36148284
_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   1023.51196962
_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  0.928404  0.781944  0.197728  1
  Fe  Fe2  1  0.323027  0.481879  0.178967  1
  Fe  Fe3  1  0.616609  0.132040  0.188178  1
  Fe  Fe4  1  0.536925  0.693381  0.232370  1
  Fe  Fe5  1  0.945003  0.395527  0.213259  1
  Fe  Fe6  1  0.243914  1.045065  0.222866  1
  Fe  Fe7  1  0.155938  0.604458  0.267186  1
  Fe  Fe8  1  0.571004  0.308055  0.247919  1
  Fe  Fe9  1  0.864906  0.956221  0.257457  1
  Fe  Fe10  1  0.775036  0.514825  0.302016  1
  Fe  Fe11  1  0.192657  0.219645  0.282545  1
  Fe  Fe12  1  0.487502  0.868115  0.292046  1
  Fe  Fe13  1  0.410258  0.432555  0.337507  1
  Fe  Fe14  1  0.806356  0.133618  0.317184  1
  Fe  Fe15  1  0.111988  0.779329  0.326341  1
  Fe  Fe16  1  0.857794  0.323076  0.371538  1
  Fe  Fe17  1  0.351661  1.045148  0.351050  1
  Fe  Fe18  1  0.870215  0.704772  0.361976  1
  Fe  Fe19  1  0.120765  0.261865  0.406791  1
  Fe  Fe20  1  0.611884  0.976326  0.386710  1
  Fe  Fe21  1  0.377869  0.612285  0.395512  1
  Fe  Fe22  1  0.476084  0.173501  0.441025  1
  Fe  Fe23  1  0.041862  0.878620  0.420771  1
  Fe  Fe24  1  0.759071  0.527477  0.430757  1
  Fe  Fe25  1  0.849299  1.086591  0.475414  1
  Fe  Fe26  1  0.427263  0.791228  0.455748  1
  Fe  Fe27  1  0.138613  0.439488  0.465568  1
  Fe  Fe28  1  0.221220  0.999838  0.509972  1
  Fe  Fe29  1  0.810029  0.702564  0.490652  1
  Fe  Fe30  1  0.518327  0.350784  0.500232  1
  Fe  Fe31  1  0.598591  0.913755  0.544235  1
  Fe  Fe32  1  0.202412  0.614119  0.525338  1
  Fe  Fe33  1  0.891263  0.263888  0.534944  1
