# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20681690
_cell_length_b   11.12621183
_cell_length_c   46.06806394
_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   2601.24580991
_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  0.529038  0.119122  0.293638  1
  Fe  Fe2  1  0.633735  0.379224  0.317870  1
  Fe  Fe3  1  0.263677  0.761655  0.283374  1
  Fe  Fe4  1  0.354118  0.310005  0.276801  1
  Fe  Fe5  1  0.446597  0.567932  0.298198  1
  Fe  Fe6  1  0.695553  0.925230  0.311835  1
  Fe  Fe7  1  0.855249  0.309452  0.276807  1
  Fe  Fe8  1  0.950861  0.563738  0.298246  1
  Fe  Fe9  1  0.204199  0.935460  0.313141  1
  Fe  Fe10  1  0.026430  0.118645  0.293678  1
  Fe  Fe11  1  0.135219  0.379484  0.317928  1
  Fe  Fe12  1  0.382348  0.739134  0.332608  1
  Fe  Fe13  1  0.989514  1.005086  0.353714  1
  Fe  Fe14  1  0.271176  0.361714  0.365760  1
  Fe  Fe15  1  0.884011  0.742595  0.329076  1
  Fe  Fe16  1  0.812834  0.190001  0.334457  1
  Fe  Fe17  1  0.075260  0.552469  0.348547  1
  Fe  Fe18  1  0.169423  0.823707  0.372316  1
  Fe  Fe19  1  0.312260  0.191156  0.334497  1
  Fe  Fe20  1  0.580365  0.554352  0.348221  1
  Fe  Fe21  1  0.678680  0.821739  0.372546  1
  Fe  Fe22  1  0.497772  1.003449  0.353908  1
  Fe  Fe23  1  0.769080  0.359879  0.365725  1
  Fe  Fe24  1  0.865767  0.634661  0.389404  1
  Fe  Fe25  1  0.622299  0.994383  0.405795  1
  Fe  Fe26  1  0.730677  0.262737  0.422085  1
  Fe  Fe27  1  0.366928  0.633028  0.389674  1
  Fe  Fe28  1  0.440549  0.173736  0.383899  1
  Fe  Fe29  1  0.567661  0.444467  0.404629  1
  Fe  Fe30  1  0.804210  0.796204  0.423128  1
  Fe  Fe31  1  0.941972  0.174943  0.384050  1
  Fe  Fe32  1  0.065426  0.443963  0.404619  1
  Fe  Fe33  1  0.304158  0.796234  0.422644  1
  Fe  Fe34  1  0.121621  0.994962  0.405734  1
  Fe  Fe35  1  0.232361  0.263261  0.422078  1
  Fe  Fe36  1  0.474951  0.591415  0.439710  1
  Fe  Fe37  1  0.117131  0.919880  0.463480  1
  Fe  Fe38  1  0.208847  0.240941  0.484189  1
  Fe  Fe39  1  0.974737  0.591588  0.439564  1
  Fe  Fe40  1  0.917234  0.109915  0.447097  1
  Fe  Fe41  1  0.033759  0.387472  0.456185  1
  Fe  Fe42  1  0.250426  0.721050  0.475550  1
  Fe  Fe43  1  0.416583  0.109625  0.447100  1
  Fe  Fe44  1  0.534125  0.387505  0.456237  1
  Fe  Fe45  1  0.750606  0.721012  0.475685  1
  Fe  Fe46  1  0.617182  0.919985  0.463447  1
  Fe  Fe47  1  0.708952  0.240776  0.484164  1
  Fe  Fe48  1  0.819832  0.519251  0.488955  1
  Fe  Fe49  1  0.457852  0.857329  0.512010  1
  Fe  Fe50  1  0.670602  0.202527  0.541440  1
  Fe  Fe51  1  0.319264  0.519170  0.488999  1
  Fe  Fe52  1  0.385137  0.061772  0.503254  1
  Fe  Fe53  1  0.501664  0.373781  0.518336  1
  Fe  Fe54  1  0.602318  0.649462  0.524504  1
  Fe  Fe55  1  0.885194  0.061706  0.503289  1
  Fe  Fe56  1  1.001115  0.373770  0.518342  1
  Fe  Fe57  1  0.102348  0.649829  0.524486  1
  Fe  Fe58  1  0.957772  0.857236  0.512105  1
  Fe  Fe59  1  0.170853  0.202835  0.541478  1
  Fe  Fe60  1  0.295938  0.495634  0.552894  1
  Fe  Fe61  1  0.913685  0.769859  0.561671  1
  Fe  Fe62  1  0.984299  0.112528  0.587042  1
  Fe  Fe63  1  0.796130  0.496046  0.552885  1
  Fe  Fe64  1  0.693279  0.986053  0.550390  1
  Fe  Fe65  1  0.971965  0.332375  0.578302  1
  Fe  Fe66  1  0.100986  0.614711  0.588438  1
  Fe  Fe67  1  0.193873  0.986276  0.550331  1
  Fe  Fe68  1  0.471963  0.332801  0.578419  1
  Fe  Fe69  1  0.598163  0.613964  0.588625  1
  Fe  Fe70  1  0.415377  0.770002  0.561479  1
  Fe  Fe71  1  0.484353  0.113231  0.587074  1
  Fe  Fe72  1  0.781524  0.457774  0.614712  1
  Fe  Fe73  1  0.409146  0.736401  0.623823  1
  Fe  Fe74  1  0.553139  0.021884  0.632776  1
  Fe  Fe75  1  0.275449  0.455486  0.615470  1
  Fe  Fe76  1  0.240315  0.895184  0.596814  1
  Fe  Fe77  1  0.291051  0.238240  0.623627  1
  Fe  Fe78  1  0.584891  0.581991  0.651293  1
  Fe  Fe79  1  0.738102  0.895382  0.597059  1
  Fe  Fe80  1  0.794460  0.238089  0.623524  1
  Fe  Fe81  1  0.088221  0.580772  0.651372  1
  Fe  Fe82  1  0.910791  0.736678  0.623982  1
  Fe  Fe83  1  0.056348  1.019230  0.632539  1
  Fe  Fe84  1  0.110646  0.360641  0.662263  1
  Fe  Fe85  1  0.877354  0.710213  0.687424  1
  Fe  Fe86  1  0.027587  0.972690  0.694634  1
  Fe  Fe87  1  0.617366  0.365086  0.659229  1
  Fe  Fe88  1  0.716681  0.861725  0.658063  1
  Fe  Fe89  1  0.873145  0.141280  0.668510  1
  Fe  Fe90  1  0.921889  0.496152  0.697080  1
  Fe  Fe91  1  0.223131  0.860705  0.658336  1
  Fe  Fe92  1  0.364567  0.144897  0.669002  1
  Fe  Fe93  1  0.432062  0.486536  0.696928  1
  Fe  Fe94  1  0.381422  0.708290  0.687816  1
  Fe  Fe95  1  0.533536  0.983167  0.694783  1
  Fe  Fe96  1  0.688610  0.266462  0.703743  1
