# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00555766
_cell_length_b   10.11984826
_cell_length_c   51.35519754
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe78
_cell_volume   2081.71558297
_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  0.767441  0.564332  0.263508  1
  Fe  Fe2  1  0.767441  0.332948  0.242601  1
  Fe  Fe3  1  0.767441  0.953771  0.253279  1
  Fe  Fe4  1  0.267441  0.370745  0.269713  1
  Fe  Fe5  1  0.267441  0.147738  0.248020  1
  Fe  Fe6  1  0.267441  0.759746  0.258561  1
  Fe  Fe7  1  0.767441  0.388020  0.297547  1
  Fe  Fe8  1  0.767441  0.168929  0.276646  1
  Fe  Fe9  1  0.767441  0.779132  0.287196  1
  Fe  Fe10  1  0.267441  0.192688  0.303367  1
  Fe  Fe11  1  0.267441  0.974588  0.281923  1
  Fe  Fe12  1  0.267441  0.584501  0.292445  1
  Fe  Fe13  1  0.767441  0.211735  0.331234  1
  Fe  Fe14  1  0.767441  0.994350  0.309329  1
  Fe  Fe15  1  0.767441  0.602759  0.320024  1
  Fe  Fe16  1  0.267441  1.015742  0.336883  1
  Fe  Fe17  1  0.267441  0.798927  0.314727  1
  Fe  Fe18  1  0.267441  0.407637  0.325543  1
  Fe  Fe19  1  0.767441  1.035366  0.364608  1
  Fe  Fe20  1  0.767441  0.818718  0.342504  1
  Fe  Fe21  1  0.767441  0.427349  0.353402  1
  Fe  Fe22  1  0.267441  0.839302  0.370177  1
  Fe  Fe23  1  0.267441  0.623090  0.347941  1
  Fe  Fe24  1  0.267441  0.231641  0.358990  1
  Fe  Fe25  1  0.767441  0.859231  0.397932  1
  Fe  Fe26  1  0.767441  0.643018  0.375722  1
  Fe  Fe27  1  0.767441  0.251376  0.386783  1
  Fe  Fe28  1  0.267441  0.663228  0.403479  1
  Fe  Fe29  1  0.267441  0.447260  0.381233  1
  Fe  Fe30  1  0.267441  1.055417  0.392357  1
  Fe  Fe31  1  0.767441  0.683206  0.431248  1
  Fe  Fe32  1  0.767441  0.467195  0.409025  1
  Fe  Fe33  1  0.767441  0.075298  0.420126  1
  Fe  Fe34  1  0.267441  0.487233  0.436797  1
  Fe  Fe35  1  0.267441  0.271304  0.414570  1
  Fe  Fe36  1  0.267441  0.879285  0.425688  1
  Fe  Fe37  1  0.767441  0.507190  0.464572  1
  Fe  Fe38  1  0.767441  0.291233  0.442349  1
  Fe  Fe39  1  0.767441  0.899239  0.453456  1
  Fe  Fe40  1  0.267441  0.311232  0.470122  1
  Fe  Fe41  1  0.267441  0.095275  0.447899  1
  Fe  Fe42  1  0.267441  0.703226  0.459014  1
  Fe  Fe43  1  0.767441  0.331161  0.497901  1
  Fe  Fe44  1  0.767441  0.115232  0.475673  1
  Fe  Fe45  1  0.767441  0.723180  0.486783  1
  Fe  Fe46  1  0.267441  0.135270  0.503445  1
  Fe  Fe47  1  0.267441  0.919259  0.481222  1
  Fe  Fe48  1  0.267441  0.527167  0.492344  1
  Fe  Fe49  1  0.767441  0.155205  0.531237  1
  Fe  Fe50  1  0.767441  0.939237  0.508991  1
  Fe  Fe51  1  0.767441  0.547048  0.520114  1
  Fe  Fe52  1  0.267441  0.959447  0.536749  1
  Fe  Fe53  1  0.267441  0.743234  0.514538  1
  Fe  Fe54  1  0.267441  0.351088  0.525687  1
  Fe  Fe55  1  0.767441  0.979375  0.564529  1
  Fe  Fe56  1  0.767441  0.763163  0.542293  1
  Fe  Fe57  1  0.767441  0.370824  0.553480  1
  Fe  Fe58  1  0.267441  0.783747  0.569966  1
  Fe  Fe59  1  0.267441  0.567099  0.547862  1
  Fe  Fe60  1  0.267441  0.175116  0.559068  1
  Fe  Fe61  1  0.767441  0.803538  0.597743  1
  Fe  Fe62  1  0.767441  0.586723  0.575587  1
  Fe  Fe63  1  0.767441  0.194828  0.586927  1
  Fe  Fe64  1  0.267441  0.608115  0.603142  1
  Fe  Fe65  1  0.267441  0.390730  0.581236  1
  Fe  Fe66  1  0.267441  0.999705  0.592446  1
  Fe  Fe67  1  0.767441  0.627877  0.630547  1
  Fe  Fe68  1  0.767441  0.409777  0.609103  1
  Fe  Fe69  1  0.767441  1.017964  0.620025  1
  Fe  Fe70  1  0.267441  0.433536  0.635824  1
  Fe  Fe71  1  0.267441  0.214445  0.614923  1
  Fe  Fe72  1  0.267441  0.823333  0.625275  1
  Fe  Fe73  1  0.767441  0.454727  0.664450  1
  Fe  Fe74  1  0.767441  0.231720  0.642757  1
  Fe  Fe75  1  0.767441  0.842719  0.653910  1
  Fe  Fe76  1  0.267441  0.269517  0.669869  1
  Fe  Fe77  1  0.267441  1.038133  0.648962  1
  Fe  Fe78  1  0.267441  0.648694  0.659191  1
