The compound described by Hf20BSi12 crystallizes in the monoclinic P2/m space group. There are eight inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the fourth Hf site, Hf(4) is bonded in a 6-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. In the fifth Hf site, Hf(5) is bonded in a 6-coordinate geometry to one B(1), two equivalent Si(3), and three equivalent Si(1) atoms. In the sixth Hf site, Hf(6) is bonded in a 5-coordinate geometry to two equivalent Si(4) and three equivalent Si(2) atoms. In the seventh Hf site, Hf(7) is bonded in a 5-coordinate geometry to one Si(2), one Si(3), and three equivalent Si(4) atoms. In the eighth Hf site, Hf(8) is bonded in a 6-coordinate geometry to one B(1), one Si(1), one Si(4), and three equivalent Si(3) atoms. B(1) is bonded in an octahedral geometry to two equivalent Hf(5) and four equivalent Hf(8) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), two equivalent Hf(8), and three equivalent Hf(5) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Hf(1), two equivalent Hf(4), two equivalent Hf(7), and three equivalent Hf(6) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Hf(1), one Hf(2), one Hf(3), one Hf(4), one Hf(5), one Hf(7), and three equivalent Hf(8) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Hf(1), one Hf(2), one Hf(3), one Hf(4), one Hf(6), one Hf(8), and three equivalent Hf(7) atoms. is represented by the CIF file [CIF]
data_Hf20Si12B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.536
_cell_length_b   7.908
_cell_length_c   13.694
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.915
_symmetry_Int_Tables_number   1
_cell_volume   599.607
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.500  1.000  0.335  1.0
  Hf  Hf1  1  0.500  0.500  0.833  1.0
  Hf  Hf2  1  0.500  0.500  0.167  1.0
  Hf  Hf3  1  0.500  1.000  0.665  1.0
  Hf  Hf4  1  0.000  0.500  0.165  1.0
  Hf  Hf5  1  1.000  0.000  0.667  1.0
  Hf  Hf6  1  1.000  0.000  0.333  1.0
  Hf  Hf7  1  0.000  0.500  0.835  1.0
  Hf  Hf8  1  0.756  0.248  0.000  1.0
  Hf  Hf9  1  0.751  0.751  0.500  1.0
  Hf  Hf10  1  0.750  0.375  0.374  1.0
  Hf  Hf11  1  0.756  0.876  0.875  1.0
  Hf  Hf12  1  0.756  0.876  0.125  1.0
  Hf  Hf13  1  0.750  0.375  0.626  1.0
  Hf  Hf14  1  0.244  0.752  0.000  1.0
  Hf  Hf15  1  0.249  0.249  0.500  1.0
  Hf  Hf16  1  0.244  0.124  0.125  1.0
  Hf  Hf17  1  0.250  0.625  0.626  1.0
  Hf  Hf18  1  0.250  0.625  0.374  1.0
  Hf  Hf19  1  0.244  0.124  0.875  1.0
  Si  Si20  1  0.748  0.607  0.000  1.0
  Si  Si21  1  0.752  0.110  0.500  1.0
  Si  Si22  1  0.751  0.197  0.197  1.0
  Si  Si23  1  0.750  0.696  0.696  1.0
  Si  Si24  1  0.750  0.696  0.304  1.0
  Si  Si25  1  0.751  0.197  0.803  1.0
  Si  Si26  1  0.252  0.393  0.000  1.0
  Si  Si27  1  0.248  0.890  0.500  1.0
  Si  Si28  1  0.250  0.304  0.304  1.0
  Si  Si29  1  0.249  0.803  0.803  1.0
  Si  Si30  1  0.249  0.803  0.197  1.0
  Si  Si31  1  0.250  0.304  0.696  1.0
  B  B32  1  1.000  0.000  0.000  1.0
[/CIF]
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The compound described by Hf20BSi12 crystallizes in the monoclinic P2/m space group. There are eight inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the fourth Hf site, Hf(4) is bonded in a 6-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. In the fifth Hf site, Hf(5) is bonded in a 6-coordinate geometry to one B(1), two equivalent Si(3), and three equivalent Si(1) atoms. In the sixth Hf site, Hf(6) is bonded in a 5-coordinate geometry to two equivalent Si(4) and three equivalent Si(2) atoms. In the seventh Hf site, Hf(7) is bonded in a 5-coordinate geometry to one Si(2), one Si(3), and three equivalent Si(4) atoms. In the eighth Hf site, Hf(8) is bonded in a 6-coordinate geometry to one B(1), one Si(1), one Si(4), and three equivalent Si(3) atoms. B(1) is bonded in an octahedral geometry to two equivalent Hf(5) and four equivalent Hf(8) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), two equivalent Hf(8), and three equivalent Hf(5) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Hf(1), two equivalent Hf(4), two equivalent Hf(7), and three equivalent Hf(6) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Hf(1), one Hf(2), one Hf(3), one Hf(4), one Hf(5), one Hf(7), and three equivalent Hf(8) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Hf(1), one Hf(2), one Hf(3), one Hf(4), one Hf(6), one Hf(8), and three equivalent Hf(7) atoms. is represented by the CIF file [CIF]
data_Hf20Si12B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.536
_cell_length_b   7.908
_cell_length_c   13.694
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.915
_symmetry_Int_Tables_number   1
_cell_volume   599.607
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.500  1.000  0.335  1.0
  Hf  Hf1  1  0.500  0.500  0.833  1.0
  Hf  Hf2  1  0.500  0.500  0.167  1.0
  Hf  Hf3  1  0.500  1.000  0.665  1.0
  Hf  Hf4  1  0.000  0.500  0.165  1.0
  Hf  Hf5  1  1.000  0.000  0.667  1.0
  Hf  Hf6  1  1.000  0.000  0.333  1.0
  Hf  Hf7  1  0.000  0.500  0.835  1.0
  Hf  Hf8  1  0.756  0.248  0.000  1.0
  Hf  Hf9  1  0.751  0.751  0.500  1.0
  Hf  Hf10  1  0.750  0.375  0.374  1.0
  Hf  Hf11  1  0.756  0.876  0.875  1.0
  Hf  Hf12  1  0.756  0.876  0.125  1.0
  Hf  Hf13  1  0.750  0.375  0.626  1.0
  Hf  Hf14  1  0.244  0.752  0.000  1.0
  Hf  Hf15  1  0.249  0.249  0.500  1.0
  Hf  Hf16  1  0.244  0.124  0.125  1.0
  Hf  Hf17  1  0.250  0.625  0.626  1.0
  Hf  Hf18  1  0.250  0.625  0.374  1.0
  Hf  Hf19  1  0.244  0.124  0.875  1.0
  Si  Si20  1  0.748  0.607  0.000  1.0
  Si  Si21  1  0.752  0.110  0.500  1.0
  Si  Si22  1  0.751  0.197  0.197  1.0
  Si  Si23  1  0.750  0.696  0.696  1.0
  Si  Si24  1  0.750  0.696  0.304  1.0
  Si  Si25  1  0.751  0.197  0.803  1.0
  Si  Si26  1  0.252  0.393  0.000  1.0
  Si  Si27  1  0.248  0.890  0.500  1.0
  Si  Si28  1  0.250  0.304  0.304  1.0
  Si  Si29  1  0.249  0.803  0.803  1.0
  Si  Si30  1  0.249  0.803  0.197  1.0
  Si  Si31  1  0.250  0.304  0.696  1.0
  B  B32  1  1.000  0.000  0.000  1.0
[/CIF]
.