# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.45064806
_cell_length_b   7.44025488
_cell_length_c   49.05330713
_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   Fe30
_cell_volume   894.410836146
_cell_formula_units_Z   30
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  0.383790  0.120100  0.295779  1
  Fe  Fe2  1  0.137541  0.790792  0.295093  1
  Fe  Fe3  1  0.891285  0.461495  0.295777  1
  Fe  Fe4  1  0.908330  0.961645  0.335375  1
  Fe  Fe5  1  0.366718  0.619936  0.335377  1
  Fe  Fe6  1  0.637521  0.290818  0.335885  1
  Fe  Fe7  1  0.637799  0.790766  0.375678  1
  Fe  Fe8  1  -0.011764  0.457355  0.375711  1
  Fe  Fe9  1  0.286268  0.124340  0.375696  1
  Fe  Fe10  1  0.366118  0.619657  0.415950  1
  Fe  Fe11  1  0.635211  0.291020  0.415630  1
  Fe  Fe12  1  0.910550  0.961899  0.415934  1
  Fe  Fe13  1  0.861422  0.462219  0.455905  1
  Fe  Fe14  1  0.400585  0.119987  0.455782  1
  Fe  Fe15  1  0.144449  0.790808  0.456155  1
  Fe  Fe16  1  0.084908  0.288763  0.495980  1
  Fe  Fe17  1  0.801682  0.960217  0.495795  1
  Fe  Fe18  1  0.545850  0.630948  0.496116  1
  Fe  Fe19  1  0.581765  0.131696  0.535984  1
  Fe  Fe20  1  0.034134  0.788764  0.536001  1
  Fe  Fe21  1  0.311049  0.459957  0.536250  1
  Fe  Fe22  1  0.308500  0.960231  0.576137  1
  Fe  Fe23  1  0.650891  0.626522  0.576268  1
  Fe  Fe24  1  -0.032702  0.293741  0.576255  1
  Fe  Fe25  1  -0.023073  0.793685  0.616502  1
  Fe  Fe26  1  0.308948  0.460136  0.616491  1
  Fe  Fe27  1  0.640784  0.126680  0.616501  1
  Fe  Fe28  1  0.642519  0.626847  0.656617  1
  Fe  Fe29  1  -0.024733  0.293479  0.656620  1
  Fe  Fe30  1  0.308871  0.960175  0.656664  1
