# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54323396
_cell_length_b   7.54290847
_cell_length_c   47.59874825
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe90
_cell_volume   2694.69455314
_cell_formula_units_Z   90
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  0.763630  0.096978  0.280021  1
  Fe  Fe2  1  0.096964  0.763645  0.280021  1
  Fe  Fe3  1  0.071599  0.071623  0.294629  1
  Fe  Fe4  1  0.430297  0.430311  0.280021  1
  Fe  Fe5  1  0.404932  0.738290  0.294629  1
  Fe  Fe6  1  0.378341  0.045038  0.309110  1
  Fe  Fe7  1  0.738266  0.404956  0.294629  1
  Fe  Fe8  1  0.711674  0.711705  0.309110  1
  Fe  Fe9  1  0.045007  0.378372  0.309110  1
  Fe  Fe10  1  0.679475  0.012846  0.325936  1
  Fe  Fe11  1  0.012808  0.679512  0.325936  1
  Fe  Fe12  1  0.983826  0.983871  0.340185  1
  Fe  Fe13  1  0.346141  0.346179  0.325936  1
  Fe  Fe14  1  0.317160  0.650537  0.340185  1
  Fe  Fe15  1  0.287570  0.954287  0.354962  1
  Fe  Fe16  1  0.650493  0.317204  0.340185  1
  Fe  Fe17  1  0.620903  0.620953  0.354962  1
  Fe  Fe18  1  0.954236  0.287620  0.354962  1
  Fe  Fe19  1  0.589146  0.922537  0.370955  1
  Fe  Fe20  1  0.922480  0.589204  0.370955  1
  Fe  Fe21  1  0.893328  0.893391  0.385746  1
  Fe  Fe22  1  0.255813  0.255870  0.370955  1
  Fe  Fe23  1  0.226661  0.560057  0.385746  1
  Fe  Fe24  1  0.196870  0.863606  0.400689  1
  Fe  Fe25  1  0.559994  0.226724  0.385746  1
  Fe  Fe26  1  0.530203  0.530273  0.400689  1
  Fe  Fe27  1  0.863537  0.196939  0.400689  1
  Fe  Fe28  1  0.499263  0.832673  0.416274  1
  Fe  Fe29  1  0.832597  0.499339  0.416274  1
  Fe  Fe30  1  0.802938  0.803020  0.431253  1
  Fe  Fe31  1  0.165930  0.166006  0.416274  1
  Fe  Fe32  1  0.136272  0.469687  0.431253  1
  Fe  Fe33  1  0.106379  0.773134  0.446290  1
  Fe  Fe34  1  0.469605  0.136354  0.431253  1
  Fe  Fe35  1  0.439712  0.439801  0.446290  1
  Fe  Fe36  1  0.773046  0.106467  0.446290  1
  Fe  Fe37  1  0.409132  0.742560  0.461693  1
  Fe  Fe38  1  0.742465  0.409226  0.461693  1
  Fe  Fe39  1  0.712606  0.712707  0.476750  1
  Fe  Fe40  1  0.075798  0.075893  0.461693  1
  Fe  Fe41  1  0.045939  0.379374  0.476750  1
  Fe  Fe42  1  0.016018  0.682792  0.491821  1
  Fe  Fe43  1  0.379273  0.046040  0.476750  1
  Fe  Fe44  1  0.349352  0.349459  0.491821  1
  Fe  Fe45  1  0.682685  0.016126  0.491821  1
  Fe  Fe46  1  0.318873  0.652320  0.507173  1
  Fe  Fe47  1  0.652206  0.318987  0.507173  1
  Fe  Fe48  1  0.622285  0.622405  0.522244  1
  Fe  Fe49  1  0.985540  0.985653  0.507173  1
  Fe  Fe50  1  0.955619  0.289072  0.522244  1
  Fe  Fe51  1  0.925760  0.592553  0.537301  1
  Fe  Fe52  1  0.288952  0.955739  0.522244  1
  Fe  Fe53  1  0.259093  0.259219  0.537301  1
  Fe  Fe54  1  0.592426  0.925886  0.537301  1
  Fe  Fe55  1  0.228512  0.561978  0.552704  1
  Fe  Fe56  1  0.561846  0.228645  0.552704  1
  Fe  Fe57  1  0.531953  0.532092  0.567741  1
  Fe  Fe58  1  0.895179  0.895312  0.552704  1
  Fe  Fe59  1  0.865286  0.198759  0.567741  1
  Fe  Fe60  1  0.835628  0.502440  0.582720  1
  Fe  Fe61  1  0.198620  0.865425  0.567741  1
  Fe  Fe62  1  0.168961  0.169107  0.582720  1
  Fe  Fe63  1  0.502295  0.835773  0.582720  1
  Fe  Fe64  1  0.138021  0.471506  0.598305  1
  Fe  Fe65  1  0.471355  0.138173  0.598305  1
  Fe  Fe66  1  0.441564  0.441722  0.613247  1
  Fe  Fe67  1  0.804688  0.804840  0.598305  1
  Fe  Fe68  1  0.774897  0.108388  0.613247  1
  Fe  Fe69  1  0.745745  0.412575  0.628039  1
  Fe  Fe70  1  0.108230  0.775055  0.613247  1
  Fe  Fe71  1  0.079078  0.079242  0.628039  1
  Fe  Fe72  1  0.412411  0.745909  0.628039  1
  Fe  Fe73  1  0.047322  0.380826  0.644032  1
  Fe  Fe74  1  0.380655  0.047492  0.644032  1
  Fe  Fe75  1  0.351065  0.351242  0.658809  1
  Fe  Fe76  1  0.713988  0.714159  0.644032  1
  Fe  Fe77  1  0.684398  0.017908  0.658809  1
  Fe  Fe78  1  0.655417  0.322267  0.673057  1
  Fe  Fe79  1  0.017732  0.684575  0.658809  1
  Fe  Fe80  1  0.988750  0.988933  0.673057  1
  Fe  Fe81  1  0.322083  0.655600  0.673057  1
  Fe  Fe82  1  0.956550  0.290074  0.689883  1
  Fe  Fe83  1  0.289884  0.956741  0.689883  1
  Fe  Fe84  1  0.263292  0.263490  0.704365  1
  Fe  Fe85  1  0.623217  0.623407  0.689883  1
  Fe  Fe86  1  0.596626  0.930156  0.704365  1
  Fe  Fe87  1  0.571261  0.238134  0.718972  1
  Fe  Fe88  1  0.929959  0.596823  0.704365  1
  Fe  Fe89  1  0.904594  0.904801  0.718972  1
  Fe  Fe90  1  0.237928  0.571468  0.718972  1
