The material described by Fe is beta Plutonium-like structured and crystallizes in the tetragonal P4_2/mnm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to one Fe(1), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(3) atoms. In the second Fe site, Fe(4) is bonded in a 11-coordinate geometry to one Fe(1), two equivalent Fe(4), four equivalent Fe(2), and four equivalent Fe(3) atoms. In the third Fe site, Fe(2) is bonded in a 14-coordinate geometry to one Fe(1), four equivalent Fe(3), four equivalent Fe(4), and five equivalent Fe(2) atoms. In the fourth Fe site, Fe(3) is bonded in a 11-coordinate geometry to one Fe(3), two equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.618
_cell_length_b   8.618
_cell_length_c   4.574
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.738
_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  Fe0  1  0.905  0.095  0.500  1.0
  Fe  Fe1  1  0.095  0.905  0.500  1.0
  Fe  Fe2  1  0.405  0.405  0.000  1.0
  Fe  Fe3  1  0.595  0.595  0.000  1.0
  Fe  Fe4  1  0.981  0.367  0.500  1.0
  Fe  Fe5  1  0.019  0.633  0.500  1.0
  Fe  Fe6  1  0.481  0.133  0.000  1.0
  Fe  Fe7  1  0.519  0.867  0.000  1.0
  Fe  Fe8  1  0.367  0.981  0.500  1.0
  Fe  Fe9  1  0.633  0.019  0.500  1.0
  Fe  Fe10  1  0.133  0.481  0.000  1.0
  Fe  Fe11  1  0.867  0.519  0.000  1.0
  Fe  Fe12  1  0.271  0.469  0.500  1.0
  Fe  Fe13  1  0.729  0.531  0.500  1.0
  Fe  Fe14  1  0.771  0.031  0.000  1.0
  Fe  Fe15  1  0.229  0.969  0.000  1.0
  Fe  Fe16  1  0.469  0.271  0.500  1.0
  Fe  Fe17  1  0.531  0.729  0.500  1.0
  Fe  Fe18  1  0.031  0.771  0.000  1.0
  Fe  Fe19  1  0.969  0.229  0.000  1.0
  Fe  Fe20  1  0.715  0.285  0.246  1.0
  Fe  Fe21  1  0.285  0.715  0.246  1.0
  Fe  Fe22  1  0.215  0.215  0.746  1.0
  Fe  Fe23  1  0.785  0.785  0.746  1.0
  Fe  Fe24  1  0.285  0.715  0.754  1.0
  Fe  Fe25  1  0.715  0.285  0.754  1.0
  Fe  Fe26  1  0.785  0.785  0.254  1.0
  Fe  Fe27  1  0.215  0.215  0.254  1.0
[/CIF]
.
The material described by Fe is beta Plutonium-like structured and crystallizes in the tetragonal P4_2/mnm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to one Fe(1), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(3) atoms. In the second Fe site, Fe(4) is bonded in a 11-coordinate geometry to one Fe(1), two equivalent Fe(4), four equivalent Fe(2), and four equivalent Fe(3) atoms. In the third Fe site, Fe(2) is bonded in a 14-coordinate geometry to one Fe(1), four equivalent Fe(3), four equivalent Fe(4), and five equivalent Fe(2) atoms. In the fourth Fe site, Fe(3) is bonded in a 11-coordinate geometry to one Fe(3), two equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.618
_cell_length_b   8.618
_cell_length_c   4.574
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.738
_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  Fe0  1  0.905  0.095  0.500  1.0
  Fe  Fe1  1  0.095  0.905  0.500  1.0
  Fe  Fe2  1  0.405  0.405  0.000  1.0
  Fe  Fe3  1  0.595  0.595  0.000  1.0
  Fe  Fe4  1  0.981  0.367  0.500  1.0
  Fe  Fe5  1  0.019  0.633  0.500  1.0
  Fe  Fe6  1  0.481  0.133  0.000  1.0
  Fe  Fe7  1  0.519  0.867  0.000  1.0
  Fe  Fe8  1  0.367  0.981  0.500  1.0
  Fe  Fe9  1  0.633  0.019  0.500  1.0
  Fe  Fe10  1  0.133  0.481  0.000  1.0
  Fe  Fe11  1  0.867  0.519  0.000  1.0
  Fe  Fe12  1  0.271  0.469  0.500  1.0
  Fe  Fe13  1  0.729  0.531  0.500  1.0
  Fe  Fe14  1  0.771  0.031  0.000  1.0
  Fe  Fe15  1  0.229  0.969  0.000  1.0
  Fe  Fe16  1  0.469  0.271  0.500  1.0
  Fe  Fe17  1  0.531  0.729  0.500  1.0
  Fe  Fe18  1  0.031  0.771  0.000  1.0
  Fe  Fe19  1  0.969  0.229  0.000  1.0
  Fe  Fe20  1  0.715  0.285  0.246  1.0
  Fe  Fe21  1  0.285  0.715  0.246  1.0
  Fe  Fe22  1  0.215  0.215  0.746  1.0
  Fe  Fe23  1  0.785  0.785  0.746  1.0
  Fe  Fe24  1  0.285  0.715  0.754  1.0
  Fe  Fe25  1  0.715  0.285  0.754  1.0
  Fe  Fe26  1  0.785  0.785  0.254  1.0
  Fe  Fe27  1  0.215  0.215  0.254  1.0
[/CIF]
.