# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50163763
_cell_length_b   4.96860894
_cell_length_c   47.24099346
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.88922669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe34
_cell_volume   942.393008462
_cell_formula_units_Z   34
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  0.755699  0.323124  0.284951  1
  Fe  Fe2  1  0.309868  0.785358  0.296654  1
  Fe  Fe3  1  0.212586  0.244021  0.309418  1
  Fe  Fe4  1  0.769619  0.702513  0.322153  1
  Fe  Fe5  1  0.665025  0.156642  0.335840  1
  Fe  Fe6  1  0.225164  0.613846  0.348555  1
  Fe  Fe7  1  0.121124  0.071073  0.361911  1
  Fe  Fe8  1  0.682694  0.529415  0.374975  1
  Fe  Fe9  1  0.577357  0.985728  0.388338  1
  Fe  Fe10  1  0.139585  0.443304  0.401378  1
  Fe  Fe11  1  0.034374  0.900449  0.414659  1
  Fe  Fe12  1  0.596819  0.358011  0.427782  1
  Fe  Fe13  1  0.491368  0.814990  0.441035  1
  Fe  Fe14  1  0.053935  0.272450  0.454170  1
  Fe  Fe15  1  0.948554  0.729603  0.467405  1
  Fe  Fe16  1  0.511137  0.187009  0.480557  1
  Fe  Fe17  1  0.405736  0.644155  0.493784  1
  Fe  Fe18  1  0.968336  0.101559  0.506939  1
  Fe  Fe19  1  0.862934  0.558705  0.520165  1
  Fe  Fe20  1  0.425518  0.016111  0.533318  1
  Fe  Fe21  1  0.320137  0.473264  0.546552  1
  Fe  Fe22  1  0.882703  0.930724  0.559688  1
  Fe  Fe23  1  0.777253  0.387703  0.572940  1
  Fe  Fe24  1  0.339698  0.845265  0.586064  1
  Fe  Fe25  1  0.234487  0.302410  0.599344  1
  Fe  Fe26  1  0.796714  0.759986  0.612385  1
  Fe  Fe27  1  0.691377  0.216299  0.625747  1
  Fe  Fe28  1  0.252948  0.674641  0.638811  1
  Fe  Fe29  1  0.148907  0.131868  0.652168  1
  Fe  Fe30  1  0.709047  0.589072  0.664883  1
  Fe  Fe31  1  0.604453  0.043201  0.678569  1
  Fe  Fe32  1  0.161486  0.501693  0.691304  1
  Fe  Fe33  1  0.064204  0.960356  0.704069  1
  Fe  Fe34  1  0.618373  0.422590  0.715772  1
