# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.54697440
_cell_length_b   8.73564530
_cell_length_c   47.40732258
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.41815462
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1043.42327752
_cell_formula_units_Z   40
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  0.179415  0.731383  0.306062  1
  Fe  Fe2  1  0.845705  0.272750  0.284996  1
  Fe  Fe3  1  0.015065  0.004832  0.296108  1
  Fe  Fe4  1  0.645012  0.533978  0.274663  1
  Fe  Fe5  1  0.764983  0.652938  0.353001  1
  Fe  Fe6  1  0.453166  0.191613  0.330661  1
  Fe  Fe7  1  0.609834  0.921458  0.341493  1
  Fe  Fe8  1  0.284925  0.460503  0.319689  1
  Fe  Fe9  1  0.364345  0.573119  0.399661  1
  Fe  Fe10  1  0.055781  0.111503  0.376775  1
  Fe  Fe11  1  0.212769  0.842431  0.388046  1
  Fe  Fe12  1  0.900592  0.381671  0.365628  1
  Fe  Fe13  1  0.965723  0.493350  0.446093  1
  Fe  Fe14  1  0.660826  0.032478  0.423089  1
  Fe  Fe15  1  0.815306  0.763111  0.434505  1
  Fe  Fe16  1  0.507127  0.302230  0.411672  1
  Fe  Fe17  1  0.569006  0.413905  0.492463  1
  Fe  Fe18  1  0.264969  0.953277  0.469435  1
  Fe  Fe19  1  0.417923  0.683694  0.480894  1
  Fe  Fe20  1  0.112745  0.223037  0.457910  1
  Fe  Fe21  1  0.173442  0.334600  0.538780  1
  Fe  Fe22  1  0.868265  0.873943  0.515797  1
  Fe  Fe23  1  0.021219  0.604360  0.527256  1
  Fe  Fe24  1  0.717181  0.143732  0.504228  1
  Fe  Fe25  1  0.779060  0.255407  0.585019  1
  Fe  Fe26  1  0.470881  0.794526  0.562186  1
  Fe  Fe27  1  0.625361  0.525160  0.573602  1
  Fe  Fe28  1  0.320464  0.064287  0.550598  1
  Fe  Fe29  1  0.385596  0.175966  0.631063  1
  Fe  Fe30  1  0.073418  0.715206  0.608645  1
  Fe  Fe31  1  0.230407  0.446134  0.619916  1
  Fe  Fe32  1  0.921842  0.984518  0.597029  1
  Fe  Fe33  1  1.001262  0.097135  0.677002  1
  Fe  Fe34  1  0.676353  0.636180  0.655197  1
  Fe  Fe35  1  0.833022  0.366024  0.666030  1
  Fe  Fe36  1  0.521205  0.904699  0.643690  1
  Fe  Fe37  1  0.641175  0.023659  0.722028  1
  Fe  Fe38  1  0.271123  0.552805  0.700583  1
  Fe  Fe39  1  0.440482  0.284887  0.711694  1
  Fe  Fe40  1  0.106772  0.826254  0.690629  1
