# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57562321
_cell_length_b   10.80332472
_cell_length_c   47.44106620
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.91753941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe48
_cell_volume   1310.45224574
_cell_formula_units_Z   48
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  0.031232  0.556560  0.296846  1
  Fe  Fe2  1  0.314410  0.123668  0.279320  1
  Fe  Fe3  1  0.630137  0.752777  0.311259  1
  Fe  Fe4  1  0.912833  0.318718  0.293406  1
  Fe  Fe5  1  0.466303  0.426112  0.333222  1
  Fe  Fe6  1  0.747807  0.990902  0.314497  1
  Fe  Fe7  1  0.065148  0.622069  0.348309  1
  Fe  Fe8  1  0.347638  0.187795  0.330395  1
  Fe  Fe9  1  0.901168  0.294531  0.370428  1
  Fe  Fe10  1  0.183117  0.859855  0.351281  1
  Fe  Fe11  1  0.499602  0.489996  0.385539  1
  Fe  Fe12  1  0.781385  0.055041  0.366797  1
  Fe  Fe13  1  0.335025  0.161927  0.407207  1
  Fe  Fe14  1  0.618219  0.728440  0.388568  1
  Fe  Fe15  1  0.933561  0.357373  0.422745  1
  Fe  Fe16  1  0.216349  0.923471  0.403913  1
  Fe  Fe17  1  0.769611  0.029841  0.444253  1
  Fe  Fe18  1  0.052668  0.596095  0.425790  1
  Fe  Fe19  1  0.367907  0.225031  0.459742  1
  Fe  Fe20  1  0.650921  0.791292  0.441104  1
  Fe  Fe21  1  0.204172  0.897653  0.481376  1
  Fe  Fe22  1  0.486950  0.463838  0.462966  1
  Fe  Fe23  1  0.802455  0.092841  0.496803  1
  Fe  Fe24  1  0.085263  0.659040  0.478294  1
  Fe  Fe25  1  0.638504  0.765325  0.518550  1
  Fe  Fe26  1  0.921313  0.331524  0.500041  1
  Fe  Fe27  1  0.236818  0.960527  0.533878  1
  Fe  Fe28  1  0.519596  0.526712  0.515468  1
  Fe  Fe29  1  0.072846  0.633073  0.555740  1
  Fe  Fe30  1  0.355860  0.199334  0.537102  1
  Fe  Fe31  1  0.671100  0.828270  0.571054  1
  Fe  Fe32  1  0.954157  0.394524  0.552591  1
  Fe  Fe33  1  0.507419  0.500893  0.592931  1
  Fe  Fe34  1  0.790207  0.066991  0.574099  1
  Fe  Fe35  1  0.105548  0.695925  0.608276  1
  Fe  Fe36  1  0.388742  0.262437  0.589637  1
  Fe  Fe37  1  0.942382  0.369323  0.630047  1
  Fe  Fe38  1  0.224165  0.934369  0.611305  1
  Fe  Fe39  1  0.540651  0.564510  0.645563  1
  Fe  Fe40  1  0.822600  0.129834  0.626416  1
  Fe  Fe41  1  0.376129  0.236570  0.666449  1
  Fe  Fe42  1  0.658620  0.802296  0.648535  1
  Fe  Fe43  1  0.975960  0.433463  0.682347  1
  Fe  Fe44  1  0.257465  0.998252  0.663622  1
  Fe  Fe45  1  0.810934  0.105647  0.703438  1
  Fe  Fe46  1  0.093631  0.671588  0.685585  1
  Fe  Fe47  1  0.409358  0.300697  0.717524  1
  Fe  Fe48  1  0.692535  0.867805  0.699998  1
