# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13873428
_cell_length_b   11.46514282
_cell_length_c   45.66726234
_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   Fe96
_cell_volume   2622.4209755
_cell_formula_units_Z   96
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  0.955299  0.903784  0.284696  1
  Fe  Fe2  1  0.112716  0.218564  0.301391  1
  Fe  Fe3  1  0.271259  0.535722  0.320178  1
  Fe  Fe4  1  0.112716  0.718564  0.301391  1
  Fe  Fe5  1  0.271259  0.035722  0.320178  1
  Fe  Fe6  1  0.955299  0.403784  0.284696  1
  Fe  Fe7  1  0.612716  0.718564  0.301391  1
  Fe  Fe8  1  0.771259  0.035722  0.320178  1
  Fe  Fe9  1  0.455299  0.403784  0.284696  1
  Fe  Fe10  1  0.455299  0.903784  0.284696  1
  Fe  Fe11  1  0.612716  0.218564  0.301391  1
  Fe  Fe12  1  0.771259  0.535722  0.320178  1
  Fe  Fe13  1  0.428060  0.849433  0.338517  1
  Fe  Fe14  1  0.586349  0.165953  0.356989  1
  Fe  Fe15  1  0.743823  0.480926  0.375395  1
  Fe  Fe16  1  0.586349  0.665953  0.356989  1
  Fe  Fe17  1  0.743823  0.980926  0.375395  1
  Fe  Fe18  1  0.428060  0.349433  0.338517  1
  Fe  Fe19  1  0.086349  0.665953  0.356989  1
  Fe  Fe20  1  0.243823  0.980926  0.375395  1
  Fe  Fe21  1  0.928060  0.349433  0.338517  1
  Fe  Fe22  1  0.928060  0.849433  0.338517  1
  Fe  Fe23  1  0.086349  0.165953  0.356989  1
  Fe  Fe24  1  0.243823  0.480926  0.375395  1
  Fe  Fe25  1  0.901628  0.796512  0.394177  1
  Fe  Fe26  1  0.059169  0.111589  0.412593  1
  Fe  Fe27  1  0.216992  0.427217  0.431237  1
  Fe  Fe28  1  0.059169  0.611589  0.412593  1
  Fe  Fe29  1  0.216992  0.927217  0.431237  1
  Fe  Fe30  1  0.901628  0.296512  0.394177  1
  Fe  Fe31  1  0.559169  0.611589  0.412593  1
  Fe  Fe32  1  0.716992  0.927217  0.431237  1
  Fe  Fe33  1  0.401628  0.296512  0.394177  1
  Fe  Fe34  1  0.401628  0.796512  0.394177  1
  Fe  Fe35  1  0.559169  0.111589  0.412593  1
  Fe  Fe36  1  0.716992  0.427217  0.431237  1
  Fe  Fe37  1  0.374568  0.742363  0.449781  1
  Fe  Fe38  1  0.532324  0.057857  0.468375  1
  Fe  Fe39  1  0.689961  0.373122  0.486916  1
  Fe  Fe40  1  0.532324  0.557857  0.468375  1
  Fe  Fe41  1  0.689961  0.873122  0.486916  1
  Fe  Fe42  1  0.374568  0.242363  0.449781  1
  Fe  Fe43  1  0.032324  0.557857  0.468375  1
  Fe  Fe44  1  0.189961  0.873122  0.486916  1
  Fe  Fe45  1  0.874568  0.242363  0.449781  1
  Fe  Fe46  1  0.874568  0.742363  0.449781  1
  Fe  Fe47  1  0.032324  0.057857  0.468375  1
  Fe  Fe48  1  0.189961  0.373122  0.486916  1
  Fe  Fe49  1  0.847687  0.688558  0.505523  1
  Fe  Fe50  1  1.005324  1.003823  0.524064  1
  Fe  Fe51  1  0.163079  0.319318  0.542658  1
  Fe  Fe52  1  1.005324  0.503823  0.524064  1
  Fe  Fe53  1  0.163079  0.819318  0.542658  1
  Fe  Fe54  1  0.847687  0.188558  0.505523  1
  Fe  Fe55  1  0.505324  0.503823  0.524064  1
  Fe  Fe56  1  0.663079  0.819318  0.542658  1
  Fe  Fe57  1  0.347687  0.188558  0.505523  1
  Fe  Fe58  1  0.347687  0.688558  0.505523  1
  Fe  Fe59  1  0.505324  1.003823  0.524064  1
  Fe  Fe60  1  0.663079  0.319318  0.542658  1
  Fe  Fe61  1  0.320655  0.634464  0.561201  1
  Fe  Fe62  1  0.478479  0.950092  0.579846  1
  Fe  Fe63  1  0.636019  0.265169  0.598262  1
  Fe  Fe64  1  0.478479  0.450092  0.579846  1
  Fe  Fe65  1  0.636019  0.765169  0.598262  1
  Fe  Fe66  1  0.320655  0.134464  0.561201  1
  Fe  Fe67  1  0.978479  0.450092  0.579846  1
  Fe  Fe68  1  0.136019  0.765169  0.598262  1
  Fe  Fe69  1  0.820655  0.134464  0.561201  1
  Fe  Fe70  1  0.820655  0.634464  0.561201  1
  Fe  Fe71  1  0.978479  0.950092  0.579846  1
  Fe  Fe72  1  0.136019  0.265169  0.598262  1
  Fe  Fe73  1  0.793824  0.580755  0.617044  1
  Fe  Fe74  1  0.951298  0.895728  0.635449  1
  Fe  Fe75  1  0.109587  0.212248  0.653922  1
  Fe  Fe76  1  0.951298  0.395728  0.635449  1
  Fe  Fe77  1  0.109587  0.712248  0.653922  1
  Fe  Fe78  1  0.793824  0.080755  0.617044  1
  Fe  Fe79  1  0.451298  0.395728  0.635449  1
  Fe  Fe80  1  0.609587  0.712248  0.653922  1
  Fe  Fe81  1  0.293824  0.080755  0.617044  1
  Fe  Fe82  1  0.293824  0.580755  0.617044  1
  Fe  Fe83  1  0.451298  0.895728  0.635449  1
  Fe  Fe84  1  0.609587  0.212248  0.653922  1
  Fe  Fe85  1  0.266388  0.525959  0.672261  1
  Fe  Fe86  1  0.424932  0.843117  0.691047  1
  Fe  Fe87  1  0.582348  0.157896  0.707743  1
  Fe  Fe88  1  0.424932  0.343117  0.691047  1
  Fe  Fe89  1  0.582348  0.657896  0.707743  1
  Fe  Fe90  1  0.266388  0.025959  0.672261  1
  Fe  Fe91  1  0.924932  0.343117  0.691047  1
  Fe  Fe92  1  0.082348  0.657896  0.707743  1
  Fe  Fe93  1  0.766388  0.025959  0.672261  1
  Fe  Fe94  1  0.766388  0.525959  0.672261  1
  Fe  Fe95  1  0.924932  0.843117  0.691047  1
  Fe  Fe96  1  0.082348  0.157896  0.707743  1
