# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.35899521
_cell_length_b   4.96735701
_cell_length_c   46.33636666
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.77056992
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   2007.96785535
_cell_formula_units_Z   72
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  0.911667  0.013920  0.280167  1
  Fe  Fe2  1  0.183696  0.970541  0.291736  1
  Fe  Fe3  1  0.460037  0.918260  0.303807  1
  Fe  Fe4  1  0.969078  0.474958  0.289410  1
  Fe  Fe5  1  0.246324  0.426448  0.301241  1
  Fe  Fe6  1  0.525588  0.371429  0.313407  1
  Fe  Fe7  1  0.740483  0.861578  0.315104  1
  Fe  Fe8  1  0.020715  0.804467  0.328089  1
  Fe  Fe9  1  0.300223  0.751068  0.340231  1
  Fe  Fe10  1  0.805939  0.315600  0.325419  1
  Fe  Fe11  1  0.085890  0.260211  0.338055  1
  Fe  Fe12  1  0.365220  0.207633  0.350283  1
  Fe  Fe13  1  0.579389  0.697525  0.352280  1
  Fe  Fe14  1  0.858053  0.643281  0.364651  1
  Fe  Fe15  1  0.138100  0.588731  0.377301  1
  Fe  Fe16  1  0.645129  0.152786  0.362400  1
  Fe  Fe17  1  0.924474  0.098687  0.375045  1
  Fe  Fe18  1  0.204490  0.043868  0.387472  1
  Fe  Fe19  1  0.418053  0.534451  0.389551  1
  Fe  Fe20  1  0.697162  0.480443  0.401844  1
  Fe  Fe21  1  0.976662  0.426495  0.414253  1
  Fe  Fe22  1  0.484265  0.989891  0.399692  1
  Fe  Fe23  1  0.763664  0.935715  0.412056  1
  Fe  Fe24  1  0.043342  0.881524  0.424544  1
  Fe  Fe25  1  0.256622  0.371951  0.426668  1
  Fe  Fe26  1  0.536230  0.317617  0.439014  1
  Fe  Fe27  1  0.815716  0.263598  0.451364  1
  Fe  Fe28  1  0.323217  0.827076  0.436887  1
  Fe  Fe29  1  0.602794  0.772907  0.449220  1
  Fe  Fe30  1  0.882345  0.718787  0.461610  1
  Fe  Fe31  1  0.095408  0.209478  0.463747  1
  Fe  Fe32  1  0.375126  0.155071  0.476131  1
  Fe  Fe33  1  0.654776  0.100814  0.488500  1
  Fe  Fe34  1  0.162088  0.664534  0.474000  1
  Fe  Fe35  1  0.441792  0.610190  0.486366  1
  Fe  Fe36  1  0.721415  0.555989  0.498737  1
  Fe  Fe37  1  0.934402  0.046718  0.500868  1
  Fe  Fe38  1  0.214025  0.992518  0.513239  1
  Fe  Fe39  1  0.493729  0.938173  0.525605  1
  Fe  Fe40  1  0.001041  0.501893  0.511105  1
  Fe  Fe41  1  0.280691  0.447636  0.523474  1
  Fe  Fe42  1  0.560409  0.393230  0.535858  1
  Fe  Fe43  1  0.773472  0.883920  0.537996  1
  Fe  Fe44  1  0.053023  0.829800  0.550386  1
  Fe  Fe45  1  0.332600  0.775631  0.562719  1
  Fe  Fe46  1  0.840101  0.339109  0.548241  1
  Fe  Fe47  1  0.119587  0.285090  0.560591  1
  Fe  Fe48  1  0.399195  0.230756  0.572938  1
  Fe  Fe49  1  0.612475  0.721184  0.575062  1
  Fe  Fe50  1  0.892153  0.666993  0.587549  1
  Fe  Fe51  1  0.171552  0.612816  0.599913  1
  Fe  Fe52  1  0.679155  0.176212  0.585352  1
  Fe  Fe53  1  0.958655  0.122264  0.597761  1
  Fe  Fe54  1  0.237764  0.068256  0.610054  1
  Fe  Fe55  1  0.451327  0.558839  0.612133  1
  Fe  Fe56  1  0.731343  0.504021  0.624561  1
  Fe  Fe57  1  0.010688  0.449921  0.637205  1
  Fe  Fe58  1  0.517717  0.013977  0.622304  1
  Fe  Fe59  1  0.797765  0.959427  0.634954  1
  Fe  Fe60  1  0.076428  0.905182  0.647325  1
  Fe  Fe61  1  0.290597  0.395074  0.649323  1
  Fe  Fe62  1  0.569927  0.342496  0.661551  1
  Fe  Fe63  1  0.849878  0.287108  0.674187  1
  Fe  Fe64  1  0.355594  0.851639  0.659374  1
  Fe  Fe65  1  0.635102  0.798240  0.671516  1
  Fe  Fe66  1  0.915334  0.741129  0.684501  1
  Fe  Fe67  1  0.130230  0.231279  0.686198  1
  Fe  Fe68  1  0.409493  0.176259  0.698365  1
  Fe  Fe69  1  0.686739  0.127749  0.710195  1
  Fe  Fe70  1  0.195780  0.684447  0.695798  1
  Fe  Fe71  1  0.472121  0.632166  0.707869  1
  Fe  Fe72  1  0.744150  0.588787  0.719438  1
