# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68046539
_cell_length_b   3.94444362
_cell_length_c   87.09815370
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe44
_cell_volume   1238.89088164
_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  0.817591  0.800869  0.105039  1
  Fe  Fe2  1  0.317591  0.300869  0.069695  1
  Fe  Fe3  1  0.317591  0.800869  0.086754  1
  Fe  Fe4  1  0.817591  0.300869  0.087420  1
  Fe  Fe5  1  0.817591  0.800869  0.139813  1
  Fe  Fe6  1  0.317591  0.300869  0.104739  1
  Fe  Fe7  1  0.317591  0.800869  0.122288  1
  Fe  Fe8  1  0.817591  0.300869  0.122322  1
  Fe  Fe9  1  0.817591  0.800869  0.174768  1
  Fe  Fe10  1  0.317591  0.300869  0.139787  1
  Fe  Fe11  1  0.317591  0.800869  0.157282  1
  Fe  Fe12  1  0.817591  0.300869  0.157283  1
  Fe  Fe13  1  0.817591  0.800869  0.209736  1
  Fe  Fe14  1  0.317591  0.300869  0.174766  1
  Fe  Fe15  1  0.317591  0.800869  0.192251  1
  Fe  Fe16  1  0.817591  0.300869  0.192251  1
  Fe  Fe17  1  0.817591  0.800869  0.244704  1
  Fe  Fe18  1  0.317591  0.300869  0.209736  1
  Fe  Fe19  1  0.317591  0.800869  0.227220  1
  Fe  Fe20  1  0.817591  0.300869  0.227220  1
  Fe  Fe21  1  0.817591  0.800869  0.279673  1
  Fe  Fe22  1  0.317591  0.300869  0.244704  1
  Fe  Fe23  1  0.317591  0.800869  0.262189  1
  Fe  Fe24  1  0.817591  0.300869  0.262189  1
  Fe  Fe25  1  0.817591  0.800869  0.314642  1
  Fe  Fe26  1  0.317591  0.300869  0.279673  1
  Fe  Fe27  1  0.317591  0.800869  0.297157  1
  Fe  Fe28  1  0.817591  0.300869  0.297157  1
  Fe  Fe29  1  0.817591  0.800869  0.349611  1
  Fe  Fe30  1  0.317591  0.300869  0.314641  1
  Fe  Fe31  1  0.317591  0.800869  0.332126  1
  Fe  Fe32  1  0.817591  0.300869  0.332126  1
  Fe  Fe33  1  0.817591  0.800869  0.384590  1
  Fe  Fe34  1  0.317591  0.300869  0.349609  1
  Fe  Fe35  1  0.317591  0.800869  0.367094  1
  Fe  Fe36  1  0.817591  0.300869  0.367096  1
  Fe  Fe37  1  0.817591  0.800869  0.419639  1
  Fe  Fe38  1  0.317591  0.300869  0.384565  1
  Fe  Fe39  1  0.317591  0.800869  0.402055  1
  Fe  Fe40  1  0.817591  0.300869  0.402089  1
  Fe  Fe41  1  0.817591  0.800869  0.454682  1
  Fe  Fe42  1  0.317591  0.300869  0.419338  1
  Fe  Fe43  1  0.317591  0.800869  0.436957  1
  Fe  Fe44  1  0.817591  0.300869  0.437624  1
