# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27703244
_cell_length_b   4.74641683
_cell_length_c   46.30922996
_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   838.462536638
_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  0.470693  0.311738  0.285777  1
  Fe  Fe2  1  0.072584  0.745959  0.298388  1
  Fe  Fe3  1  0.913255  0.191681  0.311812  1
  Fe  Fe4  1  0.509710  0.660874  0.325786  1
  Fe  Fe5  1  0.382552  0.118232  0.338248  1
  Fe  Fe6  1  0.960172  0.571101  0.350714  1
  Fe  Fe7  1  0.845693  0.029687  0.363854  1
  Fe  Fe8  1  0.413848  0.486606  0.376760  1
  Fe  Fe9  1  0.303694  0.942793  0.389360  1
  Fe  Fe10  1  0.869134  0.400394  0.402175  1
  Fe  Fe11  1  0.762026  0.857644  0.415015  1
  Fe  Fe12  1  0.325721  0.314134  0.427789  1
  Fe  Fe13  1  0.219136  0.771179  0.440529  1
  Fe  Fe14  1  0.782481  0.228305  0.453337  1
  Fe  Fe15  1  0.676229  0.685247  0.466103  1
  Fe  Fe16  1  0.239310  0.142101  0.478887  1
  Fe  Fe17  1  0.133219  0.599134  0.491648  1
  Fe  Fe18  1  0.696249  0.056079  0.504443  1
  Fe  Fe19  1  0.590159  0.513112  0.517204  1
  Fe  Fe20  1  0.153240  0.969967  0.529988  1
  Fe  Fe21  1  0.046987  0.426908  0.542755  1
  Fe  Fe22  1  0.610333  0.884034  0.555563  1
  Fe  Fe23  1  0.503747  0.341079  0.568303  1
  Fe  Fe24  1  0.067443  0.797569  0.581076  1
  Fe  Fe25  1  0.960334  0.254819  0.593917  1
  Fe  Fe26  1  0.525774  0.712420  0.606731  1
  Fe  Fe27  1  0.415620  0.168607  0.619332  1
  Fe  Fe28  1  0.983776  0.625526  0.632237  1
  Fe  Fe29  1  0.869296  0.084112  0.645377  1
  Fe  Fe30  1  0.446916  0.536981  0.657843  1
  Fe  Fe31  1  0.319758  0.994339  0.670305  1
  Fe  Fe32  1  0.916213  0.463532  0.684280  1
  Fe  Fe33  1  0.756884  0.909254  0.697703  1
  Fe  Fe34  1  0.358775  0.343475  0.710314  1
