# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.48281017
_cell_length_b   8.47692031
_cell_length_c   47.64056486
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.41749033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   991.870068072
_cell_formula_units_Z   40
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  0.570375  0.644334  0.317318  1
  Fe  Fe2  1  0.334780  0.172925  0.294534  1
  Fe  Fe3  1  0.199006  0.901678  0.313075  1
  Fe  Fe4  1  0.965070  0.433663  0.290449  1
  Fe  Fe5  1  0.037669  0.578911  0.360735  1
  Fe  Fe6  1  0.804978  0.113483  0.339348  1
  Fe  Fe7  1  0.665784  0.835177  0.357080  1
  Fe  Fe8  1  0.431894  0.367357  0.334871  1
  Fe  Fe9  1  0.505102  0.513778  0.404117  1
  Fe  Fe10  1  0.271547  0.046659  0.382529  1
  Fe  Fe11  1  0.132713  0.769017  0.400545  1
  Fe  Fe12  1  0.899487  0.302557  0.378763  1
  Fe  Fe13  1  0.972109  0.447787  0.447449  1
  Fe  Fe14  1  0.738548  0.980665  0.425809  1
  Fe  Fe15  1  0.599758  0.703098  0.443967  1
  Fe  Fe16  1  0.366306  0.236193  0.422244  1
  Fe  Fe17  1  0.439114  0.381793  0.490797  1
  Fe  Fe18  1  0.205609  0.914784  0.469136  1
  Fe  Fe19  1  0.066756  0.637086  0.487332  1
  Fe  Fe20  1  0.833265  0.170105  0.465645  1
  Fe  Fe21  1  0.906115  0.315788  0.534165  1
  Fe  Fe22  1  0.672623  0.848807  0.512478  1
  Fe  Fe23  1  0.533771  0.571110  0.530674  1
  Fe  Fe24  1  0.300265  0.104101  0.509013  1
  Fe  Fe25  1  0.373073  0.249701  0.577566  1
  Fe  Fe26  1  0.139621  0.782796  0.555844  1
  Fe  Fe27  1  0.000832  0.505228  0.574001  1
  Fe  Fe28  1  0.767271  0.038106  0.552361  1
  Fe  Fe29  1  0.839893  0.183337  0.621047  1
  Fe  Fe30  1  0.606667  0.716877  0.599265  1
  Fe  Fe31  1  0.467832  0.439235  0.617281  1
  Fe  Fe32  1  0.234277  0.972116  0.595694  1
  Fe  Fe33  1  0.307485  0.118537  0.664940  1
  Fe  Fe34  1  0.073596  0.650717  0.642730  1
  Fe  Fe35  1  0.934402  0.372411  0.660462  1
  Fe  Fe36  1  0.701711  0.906982  0.639076  1
  Fe  Fe37  1  0.774310  0.052231  0.709361  1
  Fe  Fe38  1  0.540374  0.584215  0.686735  1
  Fe  Fe39  1  0.404600  0.312969  0.705276  1
  Fe  Fe40  1  0.169005  0.841559  0.682492  1
