# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89131877
_cell_length_b   4.74715702
_cell_length_c   47.45386486
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.77056993
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe78
_cell_volume   1867.03107512
_cell_formula_units_Z   78
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  0.794671  0.971558  0.275368  1
  Fe  Fe2  1  0.087317  0.890335  0.285621  1
  Fe  Fe3  1  0.373043  0.831270  0.297075  1
  Fe  Fe4  1  0.881099  0.414522  0.283912  1
  Fe  Fe5  1  0.164408  0.351770  0.295307  1
  Fe  Fe6  1  0.452648  0.290526  0.306199  1
  Fe  Fe7  1  0.650513  0.774016  0.310654  1
  Fe  Fe8  1  0.931810  0.731254  0.321763  1
  Fe  Fe9  1  0.214241  0.673469  0.332804  1
  Fe  Fe10  1  0.726305  0.238423  0.320374  1
  Fe  Fe11  1  0.005122  0.184678  0.330472  1
  Fe  Fe12  1  0.286815  0.128340  0.341514  1
  Fe  Fe13  1  0.492235  0.617597  0.344997  1
  Fe  Fe14  1  0.775794  0.564129  0.356393  1
  Fe  Fe15  1  0.056511  0.507627  0.367325  1
  Fe  Fe16  1  0.564302  0.072419  0.353944  1
  Fe  Fe17  1  0.845081  0.018509  0.365714  1
  Fe  Fe18  1  0.125264  0.964258  0.376550  1
  Fe  Fe19  1  0.335020  0.452420  0.378911  1
  Fe  Fe20  1  0.615625  0.399084  0.390477  1
  Fe  Fe21  1  0.896427  0.344771  0.401971  1
  Fe  Fe22  1  0.403444  0.909552  0.388363  1
  Fe  Fe23  1  0.683250  0.854664  0.399986  1
  Fe  Fe24  1  0.963924  0.799663  0.411260  1
  Fe  Fe25  1  0.175592  0.289748  0.413376  1
  Fe  Fe26  1  0.455318  0.235749  0.424845  1
  Fe  Fe27  1  0.735593  0.181057  0.436295  1
  Fe  Fe28  1  0.243040  0.745274  0.422713  1
  Fe  Fe29  1  0.522688  0.690663  0.434291  1
  Fe  Fe30  1  0.802729  0.636196  0.445751  1
  Fe  Fe31  1  0.015281  0.126187  0.447811  1
  Fe  Fe32  1  0.294941  0.071758  0.459232  1
  Fe  Fe33  1  0.574786  0.017400  0.470683  1
  Fe  Fe34  1  0.082359  0.581530  0.457182  1
  Fe  Fe35  1  0.361962  0.527054  0.468656  1
  Fe  Fe36  1  0.641846  0.472431  0.480136  1
  Fe  Fe37  1  0.854541  0.962781  0.482190  1
  Fe  Fe38  1  0.134307  0.908180  0.493654  1
  Fe  Fe39  1  0.414040  0.853649  0.505088  1
  Fe  Fe40  1  0.921576  0.417907  0.491617  1
  Fe  Fe41  1  0.201310  0.363376  0.503050  1
  Fe  Fe42  1  0.481075  0.308776  0.514515  1
  Fe  Fe43  1  0.693770  0.799125  0.516569  1
  Fe  Fe44  1  0.973655  0.744503  0.528048  1
  Fe  Fe45  1  0.253257  0.690027  0.539522  1
  Fe  Fe46  1  0.760831  0.254157  0.526022  1
  Fe  Fe47  1  0.040676  0.199798  0.537472  1
  Fe  Fe48  1  0.320335  0.145370  0.548894  1
  Fe  Fe49  1  0.532888  0.635360  0.550953  1
  Fe  Fe50  1  0.812928  0.580893  0.562413  1
  Fe  Fe51  1  0.092577  0.526282  0.573992  1
  Fe  Fe52  1  0.600024  0.090499  0.560410  1
  Fe  Fe53  1  0.880298  0.035808  0.571860  1
  Fe  Fe54  1  0.160024  0.981809  0.583328  1
  Fe  Fe55  1  0.371692  0.471894  0.585445  1
  Fe  Fe56  1  0.652367  0.416893  0.596718  1
  Fe  Fe57  1  0.932172  0.362005  0.608341  1
  Fe  Fe58  1  0.439190  0.926785  0.594733  1
  Fe  Fe59  1  0.719992  0.872472  0.606227  1
  Fe  Fe60  1  1.000597  0.819136  0.617793  1
  Fe  Fe61  1  0.210352  0.307299  0.620154  1
  Fe  Fe62  1  0.490536  0.253047  0.630990  1
  Fe  Fe63  1  0.771315  0.199137  0.642761  1
  Fe  Fe64  1  0.279106  0.763929  0.629380  1
  Fe  Fe65  1  0.559822  0.707428  0.640312  1
  Fe  Fe66  1  0.843381  0.653960  0.651708  1
  Fe  Fe67  1  0.048801  0.143217  0.655190  1
  Fe  Fe68  1  0.330494  0.086878  0.666232  1
  Fe  Fe69  1  0.609312  0.033133  0.676330  1
  Fe  Fe70  1  0.121375  0.598088  0.663900  1
  Fe  Fe71  1  0.403806  0.540302  0.674942  1
  Fe  Fe72  1  0.685103  0.497541  0.686050  1
  Fe  Fe73  1  0.882968  0.981030  0.690506  1
  Fe  Fe74  1  0.171208  0.919787  0.701398  1
  Fe  Fe75  1  0.454518  0.857034  0.712792  1
  Fe  Fe76  1  0.962573  0.440286  0.699629  1
  Fe  Fe77  1  0.248299  0.381222  0.711083  1
  Fe  Fe78  1  0.540946  0.299999  0.721336  1
