# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00532900
_cell_length_b   10.11649019
_cell_length_c   51.47552497
_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   2085.78165912
_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  0.769970  0.558318  0.257355  1
  Fe  Fe2  1  0.769970  0.331554  0.236185  1
  Fe  Fe3  1  0.769970  0.947102  0.246753  1
  Fe  Fe4  1  0.269970  0.364445  0.264127  1
  Fe  Fe5  1  0.269970  0.142581  0.241496  1
  Fe  Fe6  1  0.269970  0.751086  0.252058  1
  Fe  Fe7  1  0.769970  0.382635  0.292128  1
  Fe  Fe8  1  0.769970  0.162917  0.270802  1
  Fe  Fe9  1  0.769970  0.773150  0.281389  1
  Fe  Fe10  1  0.269970  0.186259  0.297990  1
  Fe  Fe11  1  0.269970  0.968331  0.275965  1
  Fe  Fe12  1  0.269970  0.578885  0.286926  1
  Fe  Fe13  1  0.769970  0.205992  0.325651  1
  Fe  Fe14  1  0.769970  0.988651  0.303784  1
  Fe  Fe15  1  0.769970  0.597332  0.314610  1
  Fe  Fe16  1  0.269970  1.009799  0.331321  1
  Fe  Fe17  1  0.269970  0.793547  0.309224  1
  Fe  Fe18  1  0.269970  0.401763  0.320059  1
  Fe  Fe19  1  0.769970  1.029706  0.358989  1
  Fe  Fe20  1  0.769970  0.813177  0.336918  1
  Fe  Fe21  1  0.769970  0.421596  0.347839  1
  Fe  Fe22  1  0.269970  0.833563  0.364569  1
  Fe  Fe23  1  0.269970  0.617436  0.342378  1
  Fe  Fe24  1  0.269970  0.225806  0.353397  1
  Fe  Fe25  1  0.769970  0.853565  0.392251  1
  Fe  Fe26  1  0.769970  0.637383  0.370100  1
  Fe  Fe27  1  0.769970  0.245658  0.381123  1
  Fe  Fe28  1  0.269970  0.657504  0.397796  1
  Fe  Fe29  1  0.269970  0.441546  0.375595  1
  Fe  Fe30  1  0.269970  1.049680  0.386685  1
  Fe  Fe31  1  0.769970  0.677517  0.425499  1
  Fe  Fe32  1  0.769970  0.461499  0.403324  1
  Fe  Fe33  1  0.769970  0.069612  0.414394  1
  Fe  Fe34  1  0.269970  0.481519  0.431037  1
  Fe  Fe35  1  0.269970  0.265593  0.408851  1
  Fe  Fe36  1  0.269970  0.873578  0.419948  1
  Fe  Fe37  1  0.769970  0.501498  0.458749  1
  Fe  Fe38  1  0.769970  0.285545  0.436570  1
  Fe  Fe39  1  0.769970  0.893558  0.447652  1
  Fe  Fe40  1  0.269970  0.305533  0.464285  1
  Fe  Fe41  1  0.269970  0.089580  0.442106  1
  Fe  Fe42  1  0.269970  0.697520  0.453203  1
  Fe  Fe43  1  0.769970  0.325485  0.492004  1
  Fe  Fe44  1  0.769970  0.109559  0.469818  1
  Fe  Fe45  1  0.769970  0.717500  0.480907  1
  Fe  Fe46  1  0.269970  0.129579  0.497531  1
  Fe  Fe47  1  0.269970  0.913561  0.475356  1
  Fe  Fe48  1  0.269970  0.521466  0.486461  1
  Fe  Fe49  1  0.769970  0.149532  0.525260  1
  Fe  Fe50  1  0.769970  0.933574  0.503059  1
  Fe  Fe51  1  0.769970  0.541398  0.514170  1
  Fe  Fe52  1  0.269970  0.953695  0.530755  1
  Fe  Fe53  1  0.269970  0.737513  0.508604  1
  Fe  Fe54  1  0.269970  0.345420  0.519732  1
  Fe  Fe55  1  0.769970  0.973642  0.558477  1
  Fe  Fe56  1  0.769970  0.757515  0.536286  1
  Fe  Fe57  1  0.769970  0.365272  0.547458  1
  Fe  Fe58  1  0.269970  0.777901  0.563937  1
  Fe  Fe59  1  0.269970  0.561372  0.541866  1
  Fe  Fe60  1  0.269970  0.169482  0.553016  1
  Fe  Fe61  1  0.769970  0.797531  0.591631  1
  Fe  Fe62  1  0.769970  0.581279  0.569534  1
  Fe  Fe63  1  0.769970  0.189315  0.580796  1
  Fe  Fe64  1  0.269970  0.602427  0.597071  1
  Fe  Fe65  1  0.269970  0.385086  0.575204  1
  Fe  Fe66  1  0.269970  0.993746  0.586245  1
  Fe  Fe67  1  0.769970  0.622747  0.624890  1
  Fe  Fe68  1  0.769970  0.404819  0.602865  1
  Fe  Fe69  1  0.769970  1.012193  0.613929  1
  Fe  Fe70  1  0.269970  0.428161  0.630053  1
  Fe  Fe71  1  0.269970  0.208443  0.608727  1
  Fe  Fe72  1  0.269970  0.817928  0.619466  1
  Fe  Fe73  1  0.769970  0.448497  0.659358  1
  Fe  Fe74  1  0.769970  0.226633  0.636728  1
  Fe  Fe75  1  0.769970  0.839992  0.648797  1
  Fe  Fe76  1  0.269970  0.259524  0.664670  1
  Fe  Fe77  1  0.269970  1.032760  0.643500  1
  Fe  Fe78  1  0.269970  0.643976  0.654102  1
