# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49703579
_cell_length_b   4.96671447
_cell_length_c   48.85910003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1091.29207283
_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  0.171325  0.048081  0.284668  1
  Fe  Fe2  1  0.669384  0.909079  0.306098  1
  Fe  Fe3  1  0.330917  0.548081  0.284668  1
  Fe  Fe4  1  0.832858  0.409079  0.306098  1
  Fe  Fe5  1  0.167619  0.773304  0.329009  1
  Fe  Fe6  1  0.667996  0.637263  0.351516  1
  Fe  Fe7  1  0.334622  0.273304  0.329009  1
  Fe  Fe8  1  0.834246  0.137263  0.351516  1
  Fe  Fe9  1  0.167984  0.500819  0.374442  1
  Fe  Fe10  1  0.668176  0.364771  0.397119  1
  Fe  Fe11  1  0.334257  1.000819  0.374442  1
  Fe  Fe12  1  0.834065  0.864771  0.397119  1
  Fe  Fe13  1  0.168151  0.228402  0.419941  1
  Fe  Fe14  1  0.668190  0.092248  0.442678  1
  Fe  Fe15  1  0.334091  0.728402  0.419941  1
  Fe  Fe16  1  0.834052  0.592248  0.442678  1
  Fe  Fe17  1  0.168178  0.955955  0.465468  1
  Fe  Fe18  1  0.668186  0.819756  0.488222  1
  Fe  Fe19  1  0.334064  0.455955  0.465468  1
  Fe  Fe20  1  0.834056  0.319756  0.488222  1
  Fe  Fe21  1  0.168186  0.683483  0.511004  1
  Fe  Fe22  1  0.668178  0.547285  0.533759  1
  Fe  Fe23  1  0.334056  0.183483  0.511004  1
  Fe  Fe24  1  0.834064  0.047285  0.533759  1
  Fe  Fe25  1  0.168190  0.410992  0.556549  1
  Fe  Fe26  1  0.668151  0.274837  0.579285  1
  Fe  Fe27  1  0.334052  0.910992  0.556549  1
  Fe  Fe28  1  0.834091  0.774837  0.579285  1
  Fe  Fe29  1  0.168176  0.138469  0.602107  1
  Fe  Fe30  1  0.667984  0.002420  0.624785  1
  Fe  Fe31  1  0.334065  0.638469  0.602107  1
  Fe  Fe32  1  0.834257  0.502420  0.624785  1
  Fe  Fe33  1  0.167996  0.865976  0.647711  1
  Fe  Fe34  1  0.667619  0.729935  0.670218  1
  Fe  Fe35  1  0.334246  0.365976  0.647711  1
  Fe  Fe36  1  0.834622  0.229935  0.670218  1
  Fe  Fe37  1  0.169384  0.594161  0.693128  1
  Fe  Fe38  1  0.671325  0.455158  0.714559  1
  Fe  Fe39  1  0.332858  0.094161  0.693128  1
  Fe  Fe40  1  0.830917  0.955158  0.714559  1
