The crystal structure described by BaFe12 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent Fe(4), three equivalent Fe(5), three equivalent Fe(7), and three equivalent Fe(8) atoms. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 16-coordinate geometry to one Fe(4), three equivalent Fe(2), three equivalent Fe(3), three equivalent Fe(6), and six equivalent Fe(7) atoms. In the second Fe site, Fe(2) is bonded in a 16-coordinate geometry to one Fe(5), three equivalent Fe(1), three equivalent Fe(3), three equivalent Fe(7), and six equivalent Fe(6) atoms. In the third Fe site, Fe(3) is bonded to three equivalent Fe(1), three equivalent Fe(2), three equivalent Fe(6), and three equivalent Fe(7) atoms to form edge-sharing FeFe12 cuboctahedra. In the fourth Fe site, Fe(4) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Fe(1), and six equivalent Fe(7) atoms. In the fifth Fe site, Fe(5) is bonded in a 13-coordinate geometry to three equivalent Ba(1), one Fe(2), three equivalent Fe(8), and six equivalent Fe(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 11-coordinate geometry to one Fe(1), one Fe(3), one Fe(8), two equivalent Fe(2), two equivalent Fe(5), and four equivalent Fe(6) atoms. In the seventh Fe site, Fe(7) is bonded in a 11-coordinate geometry to one Ba(1), one Fe(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(7) atoms. In the eighth Fe site, Fe(8) is bonded in a 9-coordinate geometry to three equivalent Ba(1), three equivalent Fe(5), and three equivalent Fe(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.661
_cell_length_b   4.660
_cell_length_c   21.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.007
_symmetry_Int_Tables_number   1
_cell_volume   406.505
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.667  0.667  0.734  1.0
  Ba  Ba1  1  0.333  0.333  0.234  1.0
  Fe  Fe2  1  0.333  0.333  0.515  1.0
  Fe  Fe3  1  0.667  0.667  0.478  1.0
  Fe  Fe4  1  0.667  0.667  0.015  1.0
  Fe  Fe5  1  0.333  0.333  0.978  1.0
  Fe  Fe6  1  1.000  0.000  0.496  1.0
  Fe  Fe7  1  0.000  1.000  0.996  1.0
  Fe  Fe8  1  0.333  0.333  0.626  1.0
  Fe  Fe9  1  0.667  0.667  0.357  1.0
  Fe  Fe10  1  0.667  0.667  0.126  1.0
  Fe  Fe11  1  0.333  0.333  0.857  1.0
  Fe  Fe12  1  0.171  0.657  0.407  1.0
  Fe  Fe13  1  0.657  0.171  0.407  1.0
  Fe  Fe14  1  0.171  0.171  0.407  1.0
  Fe  Fe15  1  0.832  0.336  0.587  1.0
  Fe  Fe16  1  0.336  0.832  0.587  1.0
  Fe  Fe17  1  0.832  0.832  0.587  1.0
  Fe  Fe18  1  0.829  0.343  0.907  1.0
  Fe  Fe19  1  0.343  0.829  0.907  1.0
  Fe  Fe20  1  0.829  0.829  0.907  1.0
  Fe  Fe21  1  0.168  0.664  0.087  1.0
  Fe  Fe22  1  0.664  0.168  0.087  1.0
  Fe  Fe23  1  0.168  0.168  0.087  1.0
  Fe  Fe24  1  0.000  1.000  0.821  1.0
  Fe  Fe25  1  1.000  0.000  0.321  1.0
[/CIF]
.
The crystal structure described by BaFe12 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent Fe(4), three equivalent Fe(5), three equivalent Fe(7), and three equivalent Fe(8) atoms. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 16-coordinate geometry to one Fe(4), three equivalent Fe(2), three equivalent Fe(3), three equivalent Fe(6), and six equivalent Fe(7) atoms. In the second Fe site, Fe(2) is bonded in a 16-coordinate geometry to one Fe(5), three equivalent Fe(1), three equivalent Fe(3), three equivalent Fe(7), and six equivalent Fe(6) atoms. In the third Fe site, Fe(3) is bonded to three equivalent Fe(1), three equivalent Fe(2), three equivalent Fe(6), and three equivalent Fe(7) atoms to form edge-sharing FeFe12 cuboctahedra. In the fourth Fe site, Fe(4) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Fe(1), and six equivalent Fe(7) atoms. In the fifth Fe site, Fe(5) is bonded in a 13-coordinate geometry to three equivalent Ba(1), one Fe(2), three equivalent Fe(8), and six equivalent Fe(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 11-coordinate geometry to one Fe(1), one Fe(3), one Fe(8), two equivalent Fe(2), two equivalent Fe(5), and four equivalent Fe(6) atoms. In the seventh Fe site, Fe(7) is bonded in a 11-coordinate geometry to one Ba(1), one Fe(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(7) atoms. In the eighth Fe site, Fe(8) is bonded in a 9-coordinate geometry to three equivalent Ba(1), three equivalent Fe(5), and three equivalent Fe(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.661
_cell_length_b   4.660
_cell_length_c   21.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.007
_symmetry_Int_Tables_number   1
_cell_volume   406.505
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.667  0.667  0.734  1.0
  Ba  Ba1  1  0.333  0.333  0.234  1.0
  Fe  Fe2  1  0.333  0.333  0.515  1.0
  Fe  Fe3  1  0.667  0.667  0.478  1.0
  Fe  Fe4  1  0.667  0.667  0.015  1.0
  Fe  Fe5  1  0.333  0.333  0.978  1.0
  Fe  Fe6  1  1.000  0.000  0.496  1.0
  Fe  Fe7  1  0.000  1.000  0.996  1.0
  Fe  Fe8  1  0.333  0.333  0.626  1.0
  Fe  Fe9  1  0.667  0.667  0.357  1.0
  Fe  Fe10  1  0.667  0.667  0.126  1.0
  Fe  Fe11  1  0.333  0.333  0.857  1.0
  Fe  Fe12  1  0.171  0.657  0.407  1.0
  Fe  Fe13  1  0.657  0.171  0.407  1.0
  Fe  Fe14  1  0.171  0.171  0.407  1.0
  Fe  Fe15  1  0.832  0.336  0.587  1.0
  Fe  Fe16  1  0.336  0.832  0.587  1.0
  Fe  Fe17  1  0.832  0.832  0.587  1.0
  Fe  Fe18  1  0.829  0.343  0.907  1.0
  Fe  Fe19  1  0.343  0.829  0.907  1.0
  Fe  Fe20  1  0.829  0.829  0.907  1.0
  Fe  Fe21  1  0.168  0.664  0.087  1.0
  Fe  Fe22  1  0.664  0.168  0.087  1.0
  Fe  Fe23  1  0.168  0.168  0.087  1.0
  Fe  Fe24  1  0.000  1.000  0.821  1.0
  Fe  Fe25  1  1.000  0.000  0.321  1.0
[/CIF]
.