# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82260395
_cell_length_b   7.08188817
_cell_length_c   70.72143376
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2221.80728079
_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  0.979520  0.893846  0.119212  1
  Fe  Fe2  1  0.479520  0.893846  0.119212  1
  Fe  Fe3  1  0.388970  0.234972  0.108460  1
  Fe  Fe4  1  0.420445  0.532750  0.128118  1
  Fe  Fe5  1  0.888970  0.234972  0.108460  1
  Fe  Fe6  1  0.920445  0.532750  0.128118  1
  Fe  Fe7  1  0.688961  0.819153  0.149861  1
  Fe  Fe8  1  1.188961  0.819153  0.149861  1
  Fe  Fe9  1  1.000001  0.179046  0.140490  1
  Fe  Fe10  1  0.271845  0.469159  0.161040  1
  Fe  Fe11  1  0.500001  0.179046  0.140490  1
  Fe  Fe12  1  0.771845  0.469159  0.161040  1
  Fe  Fe13  1  0.291941  0.755602  0.182255  1
  Fe  Fe14  1  0.791941  0.755602  0.182255  1
  Fe  Fe15  1  0.711610  0.107673  0.170958  1
  Fe  Fe16  1  0.981947  0.396301  0.191947  1
  Fe  Fe17  1  0.211610  0.107673  0.170958  1
  Fe  Fe18  1  0.481947  0.396301  0.191947  1
  Fe  Fe19  1  1.003841  0.683654  0.212990  1
  Fe  Fe20  1  0.503841  0.683654  0.212990  1
  Fe  Fe21  1  0.561074  1.042829  0.203544  1
  Fe  Fe22  1  0.578285  0.329951  0.224418  1
  Fe  Fe23  1  1.061074  1.042829  0.203544  1
  Fe  Fe24  1  1.078285  0.329951  0.224418  1
  Fe  Fe25  1  0.853875  0.615427  0.245523  1
  Fe  Fe26  1  0.353875  0.615427  0.245523  1
  Fe  Fe27  1  0.274602  0.971167  0.234298  1
  Fe  Fe28  1  0.275146  0.259348  0.255456  1
  Fe  Fe29  1  0.774602  0.971167  0.234298  1
  Fe  Fe30  1  0.775146  0.259348  0.255456  1
  Fe  Fe31  1  0.558889  0.552366  0.276536  1
  Fe  Fe32  1  1.058889  0.552366  0.276536  1
  Fe  Fe33  1  0.917096  0.905882  0.266011  1
  Fe  Fe34  1  0.980211  0.196362  0.286486  1
  Fe  Fe35  1  0.417096  0.905882  0.266011  1
  Fe  Fe36  1  0.480211  0.196362  0.286486  1
  Fe  Fe37  1  0.255376  0.482047  0.307566  1
  Fe  Fe38  1  0.755376  0.482047  0.307566  1
  Fe  Fe39  1  0.559655  0.840392  0.297721  1
  Fe  Fe40  1  0.830352  0.127649  0.319011  1
  Fe  Fe41  1  1.059655  0.840392  0.297721  1
  Fe  Fe42  1  0.330352  0.127649  0.319011  1
  Fe  Fe43  1  0.849159  0.414679  0.339975  1
  Fe  Fe44  1  0.349159  0.414679  0.339975  1
  Fe  Fe45  1  0.274184  0.769078  0.328530  1
  Fe  Fe46  1  0.544880  1.056334  0.349820  1
  Fe  Fe47  1  0.774184  0.769078  0.328530  1
  Fe  Fe48  1  1.044880  1.056334  0.349820  1
  Fe  Fe49  1  0.545647  0.344360  0.371005  1
  Fe  Fe50  1  1.045647  0.344360  0.371005  1
  Fe  Fe51  1  1.124325  0.700364  0.361055  1
  Fe  Fe52  1  1.187440  0.990844  0.381530  1
  Fe  Fe53  1  0.624325  0.700364  0.361055  1
  Fe  Fe54  1  0.687440  0.990844  0.381530  1
  Fe  Fe55  1  0.250661  0.281299  0.402018  1
  Fe  Fe56  1  0.750661  0.281299  0.402018  1
  Fe  Fe57  1  0.829390  0.637379  0.392085  1
  Fe  Fe58  1  0.829934  0.925559  0.413243  1
  Fe  Fe59  1  0.329390  0.637379  0.392085  1
  Fe  Fe60  1  0.329934  0.925559  0.413243  1
  Fe  Fe61  1  1.100695  0.213072  0.434551  1
  Fe  Fe62  1  0.600695  0.213072  0.434551  1
  Fe  Fe63  1  0.526251  0.566775  0.423123  1
  Fe  Fe64  1  0.543462  0.853897  0.443998  1
  Fe  Fe65  1  1.026251  0.566775  0.423123  1
  Fe  Fe66  1  1.043462  0.853897  0.443998  1
  Fe  Fe67  1  0.812594  0.141124  0.465286  1
  Fe  Fe68  1  0.312594  0.141124  0.465286  1
  Fe  Fe69  1  1.122589  0.500425  0.455594  1
  Fe  Fe70  1  0.392926  0.789053  0.476583  1
  Fe  Fe71  1  0.622589  0.500425  0.455594  1
  Fe  Fe72  1  0.892926  0.789053  0.476583  1
  Fe  Fe73  1  0.415575  0.077573  0.497680  1
  Fe  Fe74  1  0.915575  0.077573  0.497680  1
  Fe  Fe75  1  0.832691  0.427567  0.486501  1
  Fe  Fe76  1  1.104535  0.717680  0.507051  1
  Fe  Fe77  1  0.332691  0.427567  0.486501  1
  Fe  Fe78  1  0.604535  0.717680  0.507051  1
  Fe  Fe79  1  1.125016  1.002880  0.528329  1
  Fe  Fe80  1  0.625016  1.002880  0.528329  1
  Fe  Fe81  1  0.684091  0.363977  0.519423  1
  Fe  Fe82  1  0.715566  0.661755  0.539081  1
  Fe  Fe83  1  1.184091  0.363977  0.519423  1
  Fe  Fe84  1  0.215566  0.661755  0.539081  1
