# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13370635
_cell_length_b   8.13360980
_cell_length_c   48.14288513
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe112
_cell_volume   3120.61040817
_cell_formula_units_Z   112
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  0.577554  0.578142  0.344023  1
  Fe  Fe2  1  0.243542  0.244142  0.281969  1
  Fe  Fe3  1  0.158779  0.661385  0.312300  1
  Fe  Fe4  1  0.660798  0.159365  0.312300  1
  Fe  Fe5  1  0.906351  0.906935  0.311064  1
  Fe  Fe6  1  0.410083  0.410671  0.312438  1
  Fe  Fe7  1  0.496626  0.989491  0.282533  1
  Fe  Fe8  1  0.988893  0.497230  0.282534  1
  Fe  Fe9  1  0.619689  0.867667  0.328409  1
  Fe  Fe10  1  0.118860  0.369128  0.328937  1
  Fe  Fe11  1  0.198447  0.949396  0.296090  1
  Fe  Fe12  1  0.698458  0.451192  0.296119  1
  Fe  Fe13  1  0.867078  0.620278  0.328410  1
  Fe  Fe14  1  0.368538  0.119450  0.328937  1
  Fe  Fe15  1  0.450601  0.699048  0.296119  1
  Fe  Fe16  1  0.948805  0.199038  0.296090  1
  Fe  Fe17  1  0.409916  0.410500  0.406693  1
  Fe  Fe18  1  0.076318  0.076906  0.344051  1
  Fe  Fe19  1  0.993686  0.494393  0.375493  1
  Fe  Fe20  1  0.493807  0.994272  0.375493  1
  Fe  Fe21  1  0.743764  0.744351  0.375536  1
  Fe  Fe22  1  0.243626  0.244212  0.375506  1
  Fe  Fe23  1  0.326382  0.828007  0.344276  1
  Fe  Fe24  1  0.827418  0.326969  0.344276  1
  Fe  Fe25  1  0.451889  0.702374  0.391034  1
  Fe  Fe26  1  0.951743  0.202193  0.391047  1
  Fe  Fe27  1  0.035087  0.786410  0.359812  1
  Fe  Fe28  1  0.535938  0.286284  0.359919  1
  Fe  Fe29  1  0.701788  0.452474  0.391034  1
  Fe  Fe30  1  0.201608  0.952329  0.391047  1
  Fe  Fe31  1  0.285698  0.536524  0.359919  1
  Fe  Fe32  1  0.785823  0.035673  0.359811  1
  Fe  Fe33  1  0.242231  0.242811  0.469057  1
  Fe  Fe34  1  0.909847  0.910431  0.406686  1
  Fe  Fe35  1  0.826042  0.326622  0.437856  1
  Fe  Fe36  1  0.326040  0.826624  0.437856  1
  Fe  Fe37  1  0.576061  0.576644  0.437862  1
  Fe  Fe38  1  0.076028  0.076610  0.437854  1
  Fe  Fe39  1  0.159863  0.660466  0.406693  1
  Fe  Fe40  1  0.659882  0.160447  0.406693  1
  Fe  Fe41  1  0.284147  0.534735  0.453469  1
  Fe  Fe42  1  0.784153  0.034726  0.453473  1
  Fe  Fe43  1  0.867968  0.618489  0.422289  1
  Fe  Fe44  1  0.367904  0.118518  0.422273  1
  Fe  Fe45  1  0.534154  0.284729  0.453469  1
  Fe  Fe46  1  0.034145  0.784734  0.453473  1
  Fe  Fe47  1  0.117935  0.368487  0.422273  1
  Fe  Fe48  1  0.617905  0.868552  0.422289  1
  Fe  Fe49  1  0.074630  0.075207  0.531443  1
  Fe  Fe50  1  0.742252  0.742833  0.469074  1
  Fe  Fe51  1  0.658460  0.159001  0.500256  1
  Fe  Fe52  1  0.158422  0.659038  0.500256  1
  Fe  Fe53  1  0.408441  0.409020  0.500246  1
  Fe  Fe54  1  0.908446  0.909024  0.500267  1
  Fe  Fe55  1  0.992241  0.492815  0.469065  1
  Fe  Fe56  1  0.492235  0.992822  0.469065  1
  Fe  Fe57  1  0.116533  0.367107  0.515847  1
  Fe  Fe58  1  0.616569  0.867146  0.515867  1
  Fe  Fe59  1  0.700364  0.450927  0.484655  1
  Fe  Fe60  1  0.200329  0.950924  0.484651  1
  Fe  Fe61  1  0.366530  0.117110  0.515847  1
  Fe  Fe62  1  0.866568  0.617147  0.515867  1
  Fe  Fe63  1  0.950345  0.200909  0.484651  1
  Fe  Fe64  1  0.450348  0.700943  0.484655  1
  Fe  Fe65  1  0.907172  0.907745  0.593937  1
  Fe  Fe66  1  0.574677  0.575253  0.531432  1
  Fe  Fe67  1  0.490816  0.991483  0.562656  1
  Fe  Fe68  1  0.990909  0.491391  0.562656  1
  Fe  Fe69  1  0.240800  0.241374  0.562642  1
  Fe  Fe70  1  0.740955  0.741530  0.562681  1
  Fe  Fe71  1  0.824680  0.325190  0.531437  1
  Fe  Fe72  1  0.324614  0.825256  0.531437  1
  Fe  Fe73  1  0.949016  0.199424  0.578231  1
  Fe  Fe74  1  0.448908  0.699579  0.578174  1
  Fe  Fe75  1  0.532729  0.283266  0.547024  1
  Fe  Fe76  1  0.032724  0.783353  0.547070  1
  Fe  Fe77  1  0.198851  0.949589  0.578231  1
  Fe  Fe78  1  0.699005  0.449482  0.578174  1
  Fe  Fe79  1  0.782778  0.033300  0.547070  1
  Fe  Fe80  1  0.282691  0.533305  0.547024  1
  Fe  Fe81  1  0.740976  0.741545  0.656017  1
  Fe  Fe82  1  0.406866  0.407438  0.593772  1
  Fe  Fe83  1  0.322717  0.824086  0.624922  1
  Fe  Fe84  1  0.823515  0.323287  0.624921  1
  Fe  Fe85  1  0.073129  0.073699  0.625162  1
  Fe  Fe86  1  0.573082  0.573654  0.624800  1
  Fe  Fe87  1  0.656990  0.157558  0.593842  1
  Fe  Fe88  1  0.156985  0.657563  0.593842  1
  Fe  Fe89  1  0.781877  0.032572  0.640879  1
  Fe  Fe90  1  0.280936  0.531856  0.640636  1
  Fe  Fe91  1  0.364908  0.115622  0.609499  1
  Fe  Fe92  1  0.865466  0.615721  0.609460  1
  Fe  Fe93  1  0.032001  0.782448  0.640878  1
  Fe  Fe94  1  0.531286  0.281506  0.640636  1
  Fe  Fe95  1  0.615149  0.866038  0.609460  1
  Fe  Fe96  1  0.115051  0.365480  0.609499  1
  Fe  Fe97  1  0.576184  0.576737  0.716887  1
  Fe  Fe98  1  0.239651  0.240219  0.656293  1
  Fe  Fe99  1  0.160425  0.661660  0.689239  1
  Fe  Fe100  1  0.661091  0.160996  0.689239  1
  Fe  Fe101  1  0.910773  0.911343  0.689284  1
  Fe  Fe102  1  0.407911  0.408480  0.688293  1
  Fe  Fe103  1  0.490381  0.990643  0.656334  1
  Fe  Fe104  1  0.990075  0.490949  0.656333  1
  Fe  Fe105  1  0.615438  0.868860  0.703483  1
  Fe  Fe106  1  0.115520  0.366208  0.703653  1
  Fe  Fe107  1  0.199194  0.949288  0.672930  1
  Fe  Fe108  1  0.699582  0.447427  0.671482  1
  Fe  Fe109  1  0.868296  0.616003  0.703483  1
  Fe  Fe110  1  0.365644  0.116085  0.703653  1
  Fe  Fe111  1  0.446859  0.700150  0.671483  1
  Fe  Fe112  1  0.948719  0.199764  0.672930  1
