# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65780683
_cell_length_b   4.64091211
_cell_length_c   50.21348765
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe44
_cell_volume   1063.50814412
_cell_formula_units_Z   44
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  0.787998  0.747667  0.275194  1
  Fe  Fe2  1  0.287998  0.247667  0.275194  1
  Fe  Fe3  1  0.287998  0.747667  0.275194  1
  Fe  Fe4  1  0.787998  0.247667  0.275194  1
  Fe  Fe5  1  0.552135  0.566111  0.314963  1
  Fe  Fe6  1  0.052135  0.066111  0.314963  1
  Fe  Fe7  1  0.052135  0.566111  0.314963  1
  Fe  Fe8  1  0.552135  0.066111  0.314963  1
  Fe  Fe9  1  0.368641  0.330364  0.354438  1
  Fe  Fe10  1  0.868641  0.830364  0.354438  1
  Fe  Fe11  1  0.868641  0.330364  0.354438  1
  Fe  Fe12  1  0.368641  0.830364  0.354438  1
  Fe  Fe13  1  0.132573  0.146611  0.393906  1
  Fe  Fe14  1  0.632573  0.646611  0.393906  1
  Fe  Fe15  1  0.632573  0.146611  0.393906  1
  Fe  Fe16  1  0.132573  0.646611  0.393906  1
  Fe  Fe17  1  0.949101  0.910865  0.433384  1
  Fe  Fe18  1  0.449101  0.410865  0.433384  1
  Fe  Fe19  1  0.449101  0.910865  0.433384  1
  Fe  Fe20  1  0.949101  0.410865  0.433384  1
  Fe  Fe21  1  0.713034  0.727112  0.472852  1
  Fe  Fe22  1  0.213034  0.227112  0.472852  1
  Fe  Fe23  1  0.213034  0.727112  0.472852  1
  Fe  Fe24  1  0.713034  0.227112  0.472852  1
  Fe  Fe25  1  0.476967  0.543359  0.512321  1
  Fe  Fe26  1  0.976967  1.043359  0.512321  1
  Fe  Fe27  1  0.976967  0.543359  0.512321  1
  Fe  Fe28  1  0.476967  1.043359  0.512321  1
  Fe  Fe29  1  0.293495  0.307613  0.551799  1
  Fe  Fe30  1  0.793495  0.807613  0.551799  1
  Fe  Fe31  1  0.793495  0.307613  0.551799  1
  Fe  Fe32  1  0.293495  0.807613  0.551799  1
  Fe  Fe33  1  0.057427  0.123860  0.591267  1
  Fe  Fe34  1  0.557427  0.623860  0.591267  1
  Fe  Fe35  1  0.557427  0.123860  0.591267  1
  Fe  Fe36  1  0.057427  0.623860  0.591267  1
  Fe  Fe37  1  0.873933  0.888113  0.630742  1
  Fe  Fe38  1  0.373933  0.388113  0.630742  1
  Fe  Fe39  1  0.373933  0.888113  0.630742  1
  Fe  Fe40  1  0.873933  0.388113  0.630742  1
  Fe  Fe41  1  0.638070  0.706557  0.670511  1
  Fe  Fe42  1  0.138070  0.206557  0.670511  1
  Fe  Fe43  1  0.138070  0.706557  0.670511  1
  Fe  Fe44  1  0.638070  0.206557  0.670511  1
