# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70031216
_cell_length_b   8.58611400
_cell_length_c   47.81043824
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2530.10810383
_cell_formula_units_Z   84
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  0.661935  0.848954  0.285618  1
  Fe  Fe2  1  0.161935  0.848954  0.285618  1
  Fe  Fe3  1  0.734162  0.204167  0.275348  1
  Fe  Fe4  1  0.592153  0.488624  0.295471  1
  Fe  Fe5  1  0.234162  0.204167  0.275348  1
  Fe  Fe6  1  0.092153  0.488624  0.295471  1
  Fe  Fe7  1  0.456732  0.759780  0.318509  1
  Fe  Fe8  1  0.956732  0.759780  0.318509  1
  Fe  Fe9  1  0.525631  0.121691  0.308203  1
  Fe  Fe10  1  0.388207  0.396906  0.328304  1
  Fe  Fe11  1  0.025631  0.121691  0.308203  1
  Fe  Fe12  1  0.888207  0.396906  0.328304  1
  Fe  Fe13  1  0.252979  0.667677  0.350401  1
  Fe  Fe14  1  0.752979  0.667677  0.350401  1
  Fe  Fe15  1  0.321083  0.031227  0.340059  1
  Fe  Fe16  1  0.183850  0.306001  0.360790  1
  Fe  Fe17  1  0.821083  0.031227  0.340059  1
  Fe  Fe18  1  0.683850  0.306001  0.360790  1
  Fe  Fe19  1  0.048308  0.577395  0.382664  1
  Fe  Fe20  1  0.548308  0.577395  0.382664  1
  Fe  Fe21  1  0.116798  0.940207  0.372155  1
  Fe  Fe22  1  0.979821  0.214454  0.393148  1
  Fe  Fe23  1  0.616798  0.940207  0.372155  1
  Fe  Fe24  1  0.479821  0.214454  0.393148  1
  Fe  Fe25  1  0.843968  0.486456  0.414885  1
  Fe  Fe26  1  0.343968  0.486456  0.414885  1
  Fe  Fe27  1  0.912261  0.849693  0.404317  1
  Fe  Fe28  1  0.775557  0.123377  0.425471  1
  Fe  Fe29  1  0.412261  0.849693  0.404317  1
  Fe  Fe30  1  0.275557  0.123377  0.425471  1
  Fe  Fe31  1  0.639582  0.395612  0.447123  1
  Fe  Fe32  1  0.139582  0.395612  0.447123  1
  Fe  Fe33  1  0.707859  0.758901  0.436505  1
  Fe  Fe34  1  0.571274  0.032342  0.457754  1
  Fe  Fe35  1  0.207859  0.758901  0.436505  1
  Fe  Fe36  1  0.071274  0.032342  0.457754  1
  Fe  Fe37  1  0.435216  0.304731  0.479363  1
  Fe  Fe38  1  0.935216  0.304731  0.479363  1
  Fe  Fe39  1  0.503473  0.668076  0.468720  1
  Fe  Fe40  1  0.366948  0.941393  0.490012  1
  Fe  Fe41  1  1.003473  0.668076  0.468720  1
  Fe  Fe42  1  0.866948  0.941393  0.490012  1
  Fe  Fe43  1  0.230850  0.213848  0.511605  1
  Fe  Fe44  1  0.730850  0.213848  0.511605  1
  Fe  Fe45  1  0.299118  0.577186  0.500956  1
  Fe  Fe46  1  0.162593  0.850503  0.522248  1
  Fe  Fe47  1  0.799118  0.577186  0.500956  1
  Fe  Fe48  1  0.662593  0.850503  0.522248  1
  Fe  Fe49  1  0.026483  0.122967  0.543846  1
  Fe  Fe50  1  0.526483  0.122967  0.543846  1
  Fe  Fe51  1  0.094792  0.486236  0.533214  1
  Fe  Fe52  1  0.958206  0.759678  0.554463  1
  Fe  Fe53  1  0.594792  0.486236  0.533214  1
  Fe  Fe54  1  0.458206  0.759678  0.554463  1
  Fe  Fe55  1  0.822097  0.032122  0.576083  1
  Fe  Fe56  1  0.322097  0.032122  0.576083  1
  Fe  Fe57  1  0.890508  0.395202  0.565497  1
  Fe  Fe58  1  0.753804  0.668886  0.586651  1
  Fe  Fe59  1  0.390508  0.395202  0.565497  1
  Fe  Fe60  1  0.253804  0.668886  0.586651  1
  Fe  Fe61  1  0.617757  0.941183  0.608304  1
  Fe  Fe62  1  0.117757  0.941183  0.608304  1
  Fe  Fe63  1  0.686244  0.304125  0.597820  1
  Fe  Fe64  1  0.549267  0.578371  0.618813  1
  Fe  Fe65  1  0.186244  0.304125  0.597820  1
  Fe  Fe66  1  0.049267  0.578371  0.618813  1
  Fe  Fe67  1  0.413086  0.850901  0.640567  1
  Fe  Fe68  1  0.913086  0.850901  0.640567  1
  Fe  Fe69  1  0.482215  0.212577  0.630178  1
  Fe  Fe70  1  0.344982  0.487352  0.650909  1
  Fe  Fe71  1  0.982215  0.212577  0.630178  1
  Fe  Fe72  1  0.844982  0.487352  0.650909  1
  Fe  Fe73  1  0.209334  0.758798  0.672459  1
  Fe  Fe74  1  0.709334  0.758798  0.672459  1
  Fe  Fe75  1  0.277858  0.121673  0.662664  1
  Fe  Fe76  1  0.140435  0.396888  0.682765  1
  Fe  Fe77  1  0.777858  0.121673  0.662664  1
  Fe  Fe78  1  0.640435  0.396888  0.682765  1
  Fe  Fe79  1  0.004130  0.669624  0.705350  1
  Fe  Fe80  1  0.504130  0.669624  0.705350  1
  Fe  Fe81  1  0.073913  0.029955  0.695497  1
  Fe  Fe82  1  0.931903  0.314412  0.715620  1
  Fe  Fe83  1  0.573913  0.029955  0.695497  1
  Fe  Fe84  1  0.431903  0.314412  0.715620  1
