# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34992660
_cell_length_b   7.54765582
_cell_length_c   48.03436378
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe39
_cell_volume   1183.75336067
_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  0.701863  0.559485  0.278511  1
  Fe  Fe2  1  0.863198  0.882118  0.289175  1
  Fe  Fe3  1  0.024359  0.204790  0.300129  1
  Fe  Fe4  1  0.181947  0.520001  0.313479  1
  Fe  Fe5  1  0.339638  0.835377  0.323981  1
  Fe  Fe6  1  0.497157  0.150704  0.335072  1
  Fe  Fe7  1  0.654225  0.464913  0.347458  1
  Fe  Fe8  1  0.812711  0.781888  0.358472  1
  Fe  Fe9  1  0.970626  0.097952  0.369691  1
  Fe  Fe10  1  0.127984  0.412760  0.381802  1
  Fe  Fe11  1  0.286124  0.729079  0.392974  1
  Fe  Fe12  1  0.444006  0.045034  0.404279  1
  Fe  Fe13  1  0.601516  0.360155  0.416185  1
  Fe  Fe14  1  0.759551  0.676292  0.427469  1
  Fe  Fe15  1  0.917433  0.992212  0.438822  1
  Fe  Fe16  1  0.075026  0.307507  0.450613  1
  Fe  Fe17  1  0.232987  0.623517  0.461958  1
  Fe  Fe18  1  0.390879  0.939433  0.473333  1
  Fe  Fe19  1  0.548511  0.254807  0.485072  1
  Fe  Fe20  1  0.706427  0.570750  0.496445  1
  Fe  Fe21  1  0.864343  0.886693  0.507818  1
  Fe  Fe22  1  0.021975  0.202067  0.519557  1
  Fe  Fe23  1  0.179867  0.517983  0.530932  1
  Fe  Fe24  1  0.337827  0.833993  0.542277  1
  Fe  Fe25  1  0.495421  0.149288  0.554068  1
  Fe  Fe26  1  0.653302  0.465208  0.565421  1
  Fe  Fe27  1  0.811338  0.781345  0.576705  1
  Fe  Fe28  1  0.968847  0.096466  0.588611  1
  Fe  Fe29  1  0.126730  0.412421  0.599916  1
  Fe  Fe30  1  0.284869  0.728739  0.611088  1
  Fe  Fe31  1  0.442228  0.043548  0.623199  1
  Fe  Fe32  1  0.600143  0.359612  0.634418  1
  Fe  Fe33  1  0.758629  0.676587  0.645432  1
  Fe  Fe34  1  0.915697  0.990796  0.657818  1
  Fe  Fe35  1  0.073216  0.306122  0.668909  1
  Fe  Fe36  1  0.230907  0.621499  0.679412  1
  Fe  Fe37  1  0.388495  0.936710  0.692761  1
  Fe  Fe38  1  0.549655  0.259382  0.703715  1
  Fe  Fe39  1  0.710991  0.582014  0.714379  1
