# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67231362
_cell_length_b   11.59585343
_cell_length_c   48.90948763
_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   Fe72
_cell_volume   2082.74256875
_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  0.501053  0.202902  0.332532  1
  Fe  Fe2  1  0.501053  0.901869  0.309375  1
  Fe  Fe3  1  0.501053  0.605293  0.287019  1
  Fe  Fe4  1  0.001053  0.052777  0.320633  1
  Fe  Fe5  1  0.001053  0.752692  0.297904  1
  Fe  Fe6  1  0.001053  0.353513  0.344685  1
  Fe  Fe7  1  0.001053  0.254521  0.298598  1
  Fe  Fe8  1  0.001053  0.854021  0.344650  1
  Fe  Fe9  1  0.001053  0.552781  0.320893  1
  Fe  Fe10  1  0.501053  0.003398  0.356278  1
  Fe  Fe11  1  0.501053  0.703851  0.333075  1
  Fe  Fe12  1  0.501053  0.403208  0.309071  1
  Fe  Fe13  1  0.501053  0.102810  0.404074  1
  Fe  Fe14  1  0.501053  0.803607  0.380480  1
  Fe  Fe15  1  0.501053  0.503305  0.356443  1
  Fe  Fe16  1  0.001053  0.953320  0.392270  1
  Fe  Fe17  1  0.001053  0.653335  0.368519  1
  Fe  Fe18  1  0.001053  0.252505  0.416009  1
  Fe  Fe19  1  0.001053  0.152947  0.368100  1
  Fe  Fe20  1  0.001053  0.752943  0.416205  1
  Fe  Fe21  1  0.001053  0.453022  0.392293  1
  Fe  Fe22  1  0.501053  0.902825  0.428121  1
  Fe  Fe23  1  0.501053  0.602965  0.404231  1
  Fe  Fe24  1  0.501053  0.302851  0.380263  1
  Fe  Fe25  1  0.501053  0.002117  0.475814  1
  Fe  Fe26  1  0.501053  0.702437  0.451975  1
  Fe  Fe27  1  0.501053  0.402499  0.428027  1
  Fe  Fe28  1  0.001053  0.852307  0.463916  1
  Fe  Fe29  1  0.001053  0.552517  0.440014  1
  Fe  Fe30  1  0.001053  0.151894  0.487697  1
  Fe  Fe31  1  0.001053  0.052534  0.439977  1
  Fe  Fe32  1  0.001053  0.651985  0.487765  1
  Fe  Fe33  1  0.001053  0.352091  0.463801  1
  Fe  Fe34  1  0.501053  0.801869  0.499720  1
  Fe  Fe35  1  0.501053  0.502040  0.475785  1
  Fe  Fe36  1  0.501053  0.202247  0.451856  1
  Fe  Fe37  1  0.501053  0.901329  0.547475  1
  Fe  Fe38  1  0.501053  0.601537  0.523546  1
  Fe  Fe39  1  0.501053  0.301708  0.499610  1
  Fe  Fe40  1  0.001053  0.751485  0.535530  1
  Fe  Fe41  1  0.001053  0.451591  0.511566  1
  Fe  Fe42  1  0.001053  0.051042  0.559353  1
  Fe  Fe43  1  0.001053  0.951683  0.511634  1
  Fe  Fe44  1  0.001053  0.551059  0.559317  1
  Fe  Fe45  1  0.001053  0.251270  0.535415  1
  Fe  Fe46  1  0.501053  0.701077  0.571304  1
  Fe  Fe47  1  0.501053  0.401140  0.547356  1
  Fe  Fe48  1  0.501053  0.101460  0.523517  1
  Fe  Fe49  1  0.501053  0.800725  0.619068  1
  Fe  Fe50  1  0.501053  0.500611  0.595100  1
  Fe  Fe51  1  0.501053  0.200751  0.571210  1
  Fe  Fe52  1  0.001053  0.650554  0.607038  1
  Fe  Fe53  1  0.001053  0.350634  0.583125  1
  Fe  Fe54  1  0.001053  0.950629  0.631231  1
  Fe  Fe55  1  0.001053  0.851071  0.583322  1
  Fe  Fe56  1  0.001053  0.450242  0.630812  1
  Fe  Fe57  1  0.001053  0.150256  0.607061  1
  Fe  Fe58  1  0.501053  0.600271  0.642888  1
  Fe  Fe59  1  0.501053  0.299969  0.618850  1
  Fe  Fe60  1  0.501053  1.000766  0.595257  1
  Fe  Fe61  1  0.501053  0.700368  0.690260  1
  Fe  Fe62  1  0.501053  0.399725  0.666256  1
  Fe  Fe63  1  0.501053  0.100178  0.643053  1
  Fe  Fe64  1  0.001053  0.550795  0.678438  1
  Fe  Fe65  1  0.001053  0.249556  0.654681  1
  Fe  Fe66  1  0.001053  0.849056  0.700733  1
  Fe  Fe67  1  0.001053  0.750063  0.654646  1
  Fe  Fe68  1  0.001053  0.350884  0.701427  1
  Fe  Fe69  1  0.001053  0.050799  0.678698  1
  Fe  Fe70  1  0.501053  0.498284  0.712312  1
  Fe  Fe71  1  0.501053  0.201708  0.689955  1
  Fe  Fe72  1  0.501053  0.900675  0.666799  1
