# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.50019514
_cell_length_b   8.60627800
_cell_length_c   46.62706597
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.58250967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   992.484266268
_cell_formula_units_Z   40
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  0.164680  0.677699  0.306459  1
  Fe  Fe2  1  0.400058  0.207185  0.283959  1
  Fe  Fe3  1  0.534459  0.938191  0.301570  1
  Fe  Fe4  1  0.772232  0.462366  0.279941  1
  Fe  Fe5  1  0.697040  0.613191  0.351485  1
  Fe  Fe6  1  0.929523  0.148247  0.329962  1
  Fe  Fe7  1  0.068514  0.870095  0.346689  1
  Fe  Fe8  1  0.302771  0.401590  0.324422  1
  Fe  Fe9  1  0.229599  0.548235  0.397197  1
  Fe  Fe10  1  0.463713  0.079825  0.374769  1
  Fe  Fe11  1  0.601615  0.804027  0.392542  1
  Fe  Fe12  1  0.834617  0.337815  0.370430  1
  Fe  Fe13  1  0.762877  0.481723  0.442640  1
  Fe  Fe14  1  0.996556  0.014215  0.420138  1
  Fe  Fe15  1  0.134581  0.738125  0.438242  1
  Fe  Fe16  1  0.368211  0.270694  0.415797  1
  Fe  Fe17  1  0.295934  0.415671  0.488107  1
  Fe  Fe18  1  0.529483  0.948451  0.465568  1
  Fe  Fe19  1  0.667694  0.671950  0.483775  1
  Fe  Fe20  1  0.901247  0.204714  0.461243  1
  Fe  Fe21  1  0.828978  0.349657  0.533566  1
  Fe  Fe22  1  0.062531  0.882421  0.511035  1
  Fe  Fe23  1  0.200742  0.605920  0.529241  1
  Fe  Fe24  1  0.434291  0.138701  0.506702  1
  Fe  Fe25  1  0.362014  0.283677  0.579012  1
  Fe  Fe26  1  0.595644  0.816246  0.556567  1
  Fe  Fe27  1  0.733669  0.540156  0.574671  1
  Fe  Fe28  1  0.967348  0.072648  0.552170  1
  Fe  Fe29  1  0.895608  0.216557  0.624379  1
  Fe  Fe30  1  0.128610  0.750344  0.602267  1
  Fe  Fe31  1  0.266512  0.474546  0.620040  1
  Fe  Fe32  1  0.500626  0.006136  0.597612  1
  Fe  Fe33  1  0.427454  0.152781  0.670387  1
  Fe  Fe34  1  0.661711  0.684276  0.648120  1
  Fe  Fe35  1  0.800702  0.406125  0.664847  1
  Fe  Fe36  1  0.033185  0.941180  0.643324  1
  Fe  Fe37  1  0.957993  0.092005  0.714868  1
  Fe  Fe38  1  0.195766  0.616180  0.693239  1
  Fe  Fe39  1  0.330167  0.347187  0.710850  1
  Fe  Fe40  1  0.565545  0.876672  0.688350  1
