# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03924428
_cell_length_b   6.36356663
_cell_length_c   47.59929059
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe44
_cell_volume   1160.70658788
_cell_formula_units_Z   44
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  0.658613  0.440183  0.295051  1
  Fe  Fe2  1  0.876091  0.875656  0.315134  1
  Fe  Fe3  1  0.044860  0.212119  0.286054  1
  Fe  Fe4  1  0.267889  0.659076  0.304530  1
  Fe  Fe5  1  0.100681  0.324926  0.335086  1
  Fe  Fe6  1  0.321985  0.767783  0.354730  1
  Fe  Fe7  1  0.488656  0.100783  0.323824  1
  Fe  Fe8  1  0.710413  0.544517  0.344982  1
  Fe  Fe9  1  0.543231  0.210469  0.374518  1
  Fe  Fe10  1  0.765883  0.655980  0.394839  1
  Fe  Fe11  1  0.932835  0.989571  0.364692  1
  Fe  Fe12  1  0.154817  0.433743  0.384920  1
  Fe  Fe13  1  0.987649  0.099721  0.414776  1
  Fe  Fe14  1  0.209768  0.544165  0.434873  1
  Fe  Fe15  1  0.376788  0.877895  0.404792  1
  Fe  Fe16  1  0.598632  0.321791  0.424735  1
  Fe  Fe17  1  0.431756  0.988350  0.454839  1
  Fe  Fe18  1  0.653704  0.432453  0.474847  1
  Fe  Fe19  1  0.820756  0.766246  0.444856  1
  Fe  Fe20  1  0.042700  0.210342  0.464834  1
  Fe  Fe21  1  0.875740  0.876732  0.494892  1
  Fe  Fe22  1  0.097710  0.320881  0.514883  1
  Fe  Fe23  1  0.264757  0.654662  0.484896  1
  Fe  Fe24  1  0.486728  0.098812  0.504886  1
  Fe  Fe25  1  0.319767  0.765202  0.534944  1
  Fe  Fe26  1  0.541711  0.209297  0.554922  1
  Fe  Fe27  1  0.708763  0.543090  0.524931  1
  Fe  Fe28  1  0.930711  0.987194  0.544940  1
  Fe  Fe29  1  0.763835  0.653752  0.575044  1
  Fe  Fe30  1  0.985679  0.097648  0.594987  1
  Fe  Fe31  1  0.152699  0.431378  0.564905  1
  Fe  Fe32  1  0.374818  0.875822  0.585003  1
  Fe  Fe33  1  0.207650  0.541800  0.614858  1
  Fe  Fe34  1  0.429632  0.985972  0.635086  1
  Fe  Fe35  1  0.596585  0.319563  0.604939  1
  Fe  Fe36  1  0.819236  0.765074  0.625261  1
  Fe  Fe37  1  0.652054  0.431026  0.654796  1
  Fe  Fe38  1  0.873811  0.874760  0.675954  1
  Fe  Fe39  1  0.040482  0.207760  0.645048  1
  Fe  Fe40  1  0.261786  0.650617  0.664692  1
  Fe  Fe41  1  0.094578  0.316467  0.695249  1
  Fe  Fe42  1  0.317607  0.763424  0.713725  1
  Fe  Fe43  1  0.486377  0.099887  0.684645  1
  Fe  Fe44  1  0.703854  0.535361  0.704727  1
