# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.35482004
_cell_length_b   4.61547000
_cell_length_c   69.76435349
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe28
_cell_volume   719.33051563
_cell_formula_units_Z   28
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  1.158657  0.323392  0.116539  1
  Fe  Fe2  1  1.161063  0.823479  0.131210  1
  Fe  Fe3  1  0.656493  0.324166  0.148016  1
  Fe  Fe4  1  0.667422  0.824046  0.163307  1
  Fe  Fe5  1  1.141527  0.326920  0.179614  1
  Fe  Fe6  1  0.250049  0.823124  0.196103  1
  Fe  Fe7  1  0.358117  0.318563  0.212874  1
  Fe  Fe8  1  0.832102  0.821024  0.228821  1
  Fe  Fe9  1  0.841977  0.320463  0.244620  1
  Fe  Fe10  1  0.337782  0.820883  0.260677  1
  Fe  Fe11  1  0.339413  0.320825  0.276373  1
  Fe  Fe12  1  0.838703  0.820900  0.292481  1
  Fe  Fe13  1  0.838983  0.320891  0.308146  1
  Fe  Fe14  1  0.338844  0.820906  0.324271  1
  Fe  Fe15  1  0.338935  0.320903  0.339929  1
  Fe  Fe16  1  0.838796  0.820918  0.356054  1
  Fe  Fe17  1  0.839076  0.320909  0.371719  1
  Fe  Fe18  1  0.338366  0.820984  0.387827  1
  Fe  Fe19  1  0.339997  0.320926  0.403523  1
  Fe  Fe20  1  0.835802  0.821346  0.419580  1
  Fe  Fe21  1  0.845677  0.320785  0.435379  1
  Fe  Fe22  1  0.319662  0.823246  0.451326  1
  Fe  Fe23  1  0.427730  0.318685  0.468097  1
  Fe  Fe24  1  0.536252  0.814889  0.484586  1
  Fe  Fe25  1  1.010357  0.317763  0.500893  1
  Fe  Fe26  1  1.021286  0.817643  0.516184  1
  Fe  Fe27  1  0.516716  0.318330  0.532990  1
  Fe  Fe28  1  0.519122  0.818417  0.547662  1
