# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.41177515
_cell_length_b   7.03881464
_cell_length_c   63.79912083
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096637
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe39
_cell_volume   1055.63271753
_cell_formula_units_Z   39
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  1.141864  0.088606  0.166218  1
  Fe  Fe2  1  0.808250  0.422005  0.166196  1
  Fe  Fe3  1  0.474892  0.755367  0.166199  1
  Fe  Fe4  1  0.312116  0.922858  0.198639  1
  Fe  Fe5  1  0.978206  0.256345  0.198605  1
  Fe  Fe6  1  0.644753  0.589697  0.198606  1
  Fe  Fe7  1  0.486681  0.758228  0.231425  1
  Fe  Fe8  1  1.151982  0.091858  0.231333  1
  Fe  Fe9  1  0.818034  0.425464  0.231319  1
  Fe  Fe10  1  0.667094  0.594605  0.264277  1
  Fe  Fe11  1  0.330030  0.928748  0.264063  1
  Fe  Fe12  1  0.994115  0.262852  0.263981  1
  Fe  Fe13  1  0.859356  0.432184  0.297344  1
  Fe  Fe14  1  0.517327  0.767331  0.296780  1
  Fe  Fe15  1  1.171530  0.102919  0.296529  1
  Fe  Fe16  1  1.082540  0.273198  0.331004  1
  Fe  Fe17  1  0.734044  0.610141  0.329511  1
  Fe  Fe18  1  0.351486  0.947053  0.328703  1
  Fe  Fe19  1  1.021488  0.467044  0.362361  1
  Fe  Fe20  1  0.627043  0.810416  0.360502  1
  Fe  Fe21  1  0.392506  0.132355  0.366464  1
  Fe  Fe22  1  0.320611  0.346069  0.396645  1
  Fe  Fe23  1  0.955511  0.683337  0.391234  1
  Fe  Fe24  1  0.700808  1.001245  0.402769  1
  Fe  Fe25  1  0.756616  0.281894  0.431548  1
  Fe  Fe26  1  0.379208  0.630553  0.423954  1
  Fe  Fe27  1  1.141135  0.935859  0.440823  1
  Fe  Fe28  1  1.089397  0.208654  0.466465  1
  Fe  Fe29  1  0.714861  0.558578  0.457308  1
  Fe  Fe30  1  0.536466  0.855775  0.477387  1
  Fe  Fe31  1  0.396185  0.139712  0.501477  1
  Fe  Fe32  1  1.018465  0.487450  0.491437  1
  Fe  Fe33  1  0.952191  0.776119  0.512817  1
  Fe  Fe34  1  0.651706  0.057455  0.536408  1
  Fe  Fe35  1  0.253202  0.413868  0.526731  1
  Fe  Fe36  1  0.673418  0.705344  0.548471  1
  Fe  Fe37  1  1.115656  0.993863  0.570934  1
  Fe  Fe38  1  0.745990  0.358486  0.562430  1
  Fe  Fe39  1  0.301871  0.658696  0.583056  1
