# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28950695
_cell_length_b   4.74731819
_cell_length_c   46.48019163
_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   Fe40
_cell_volume   946.506557147
_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  0.162889  0.039504  0.282368  1
  Fe  Fe2  1  0.668050  0.911380  0.306119  1
  Fe  Fe3  1  0.336063  0.539504  0.282368  1
  Fe  Fe4  1  0.830902  0.411380  0.306119  1
  Fe  Fe5  1  0.170570  0.773087  0.329302  1
  Fe  Fe6  1  0.668096  0.635890  0.351860  1
  Fe  Fe7  1  0.328382  0.273087  0.329302  1
  Fe  Fe8  1  0.830855  0.135890  0.351860  1
  Fe  Fe9  1  0.166602  0.499503  0.374670  1
  Fe  Fe10  1  0.666216  0.363101  0.397285  1
  Fe  Fe11  1  0.332350  -0.000497  0.374670  1
  Fe  Fe12  1  0.832736  0.863101  0.397285  1
  Fe  Fe13  1  0.165999  0.226563  0.419995  1
  Fe  Fe14  1  0.665939  0.090142  0.442634  1
  Fe  Fe15  1  0.332953  0.726563  0.419995  1
  Fe  Fe16  1  0.833012  0.590142  0.442634  1
  Fe  Fe17  1  0.165899  0.953632  0.465316  1
  Fe  Fe18  1  0.665892  0.817190  0.487966  1
  Fe  Fe19  1  0.333052  0.453632  0.465316  1
  Fe  Fe20  1  0.833060  0.317190  0.487966  1
  Fe  Fe21  1  0.165892  0.680691  0.510641  1
  Fe  Fe22  1  0.665899  0.544248  0.533291  1
  Fe  Fe23  1  0.333060  0.180691  0.510641  1
  Fe  Fe24  1  0.833052  0.044248  0.533291  1
  Fe  Fe25  1  0.165939  0.407739  0.555973  1
  Fe  Fe26  1  0.665999  0.271318  0.578612  1
  Fe  Fe27  1  0.333012  0.907739  0.555973  1
  Fe  Fe28  1  0.832953  0.771318  0.578612  1
  Fe  Fe29  1  0.166216  0.134779  0.601322  1
  Fe  Fe30  1  0.666602  0.998377  0.623937  1
  Fe  Fe31  1  0.332736  0.634779  0.601322  1
  Fe  Fe32  1  0.832350  0.498377  0.623937  1
  Fe  Fe33  1  0.168096  0.861990  0.646747  1
  Fe  Fe34  1  0.670570  0.724793  0.669305  1
  Fe  Fe35  1  0.330855  0.361990  0.646747  1
  Fe  Fe36  1  0.828382  0.224793  0.669305  1
  Fe  Fe37  1  0.168050  0.586501  0.692488  1
  Fe  Fe38  1  0.662889  0.458376  0.716239  1
  Fe  Fe39  1  0.330902  0.086501  0.692488  1
  Fe  Fe40  1  0.836063  0.958376  0.716239  1
