# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03910516
_cell_length_b   6.36591209
_cell_length_c   47.59575901
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe44
_cell_volume   1161.00825824
_cell_formula_units_Z   44
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  0.658296  0.439719  0.295113  1
  Fe  Fe2  1  0.875804  0.875238  0.315211  1
  Fe  Fe3  1  0.044490  0.211608  0.286039  1
  Fe  Fe4  1  0.267516  0.658487  0.304618  1
  Fe  Fe5  1  0.100376  0.324450  0.335126  1
  Fe  Fe6  1  0.321737  0.767407  0.354775  1
  Fe  Fe7  1  0.488369  0.100383  0.323860  1
  Fe  Fe8  1  0.710124  0.544072  0.345021  1
  Fe  Fe9  1  0.542996  0.210107  0.374565  1
  Fe  Fe10  1  0.765689  0.655671  0.394875  1
  Fe  Fe11  1  0.932610  0.989236  0.364734  1
  Fe  Fe12  1  0.154609  0.433414  0.384965  1
  Fe  Fe13  1  0.987468  0.099419  0.414816  1
  Fe  Fe14  1  0.209616  0.543898  0.434915  1
  Fe  Fe15  1  0.376591  0.877570  0.404836  1
  Fe  Fe16  1  0.598472  0.321521  0.424775  1
  Fe  Fe17  1  0.431626  0.988106  0.454878  1
  Fe  Fe18  1  0.653597  0.432235  0.474884  1
  Fe  Fe19  1  0.820613  0.765986  0.444893  1
  Fe  Fe20  1  0.042579  0.210107  0.464871  1
  Fe  Fe21  1  0.875657  0.876539  0.494927  1
  Fe  Fe22  1  0.097648  0.320710  0.514916  1
  Fe  Fe23  1  0.264664  0.654460  0.484933  1
  Fe  Fe24  1  0.486655  0.098630  0.504921  1
  Fe  Fe25  1  0.319732  0.765063  0.534978  1
  Fe  Fe26  1  0.541699  0.209184  0.554955  1
  Fe  Fe27  1  0.708715  0.542935  0.524964  1
  Fe  Fe28  1  0.930686  0.987064  0.544971  1
  Fe  Fe29  1  0.763840  0.653648  0.575073  1
  Fe  Fe30  1  0.985721  0.097599  0.595012  1
  Fe  Fe31  1  0.152696  0.431271  0.564933  1
  Fe  Fe32  1  0.374844  0.875750  0.585033  1
  Fe  Fe33  1  0.207703  0.541755  0.614883  1
  Fe  Fe34  1  0.429701  0.985934  0.635114  1
  Fe  Fe35  1  0.596623  0.319498  0.604973  1
  Fe  Fe36  1  0.819316  0.765062  0.625283  1
  Fe  Fe37  1  0.652187  0.431097  0.654827  1
  Fe  Fe38  1  0.873943  0.874787  0.675988  1
  Fe  Fe39  1  0.040575  0.207762  0.645073  1
  Fe  Fe40  1  0.261935  0.650720  0.664722  1
  Fe  Fe41  1  0.094796  0.316682  0.695231  1
  Fe  Fe42  1  0.317821  0.763561  0.713809  1
  Fe  Fe43  1  0.486508  0.099931  0.684637  1
  Fe  Fe44  1  0.704016  0.535450  0.704736  1
