The compound described by HfTaSi crystallizes in the orthorhombic Amm2 space group. There are eight inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the third Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the fourth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the fifth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the sixth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the seventh Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the eighth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two Hf(2,2); four Hf(1,1); two equivalent Si(1); and four equivalent Si(2) atoms to form distorted TaHf6Si6 cuboctahedra that share corners with two equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, corners with four equivalent Ta(1)Hf6Si6 cuboctahedra, corners with four equivalent Si(1)Hf6Ta4Si2 cuboctahedra, corners with eight equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, edges with two equivalent Ta(1)Hf6Si6 cuboctahedra, edges with four equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, faces with four equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, and faces with six equivalent Si(1)Hf6Ta4Si2 cuboctahedra. In the second Ta site, Ta(2) is bonded to two Hf(1,1); four Hf(2,2,2,2); two equivalent Ta(2); two equivalent Ta(3); and two equivalent Si(1) atoms to form distorted TaHf6Ta4Si2 cuboctahedra that share corners with four equivalent Ta(1)Hf6Si6 cuboctahedra, corners with four equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, corners with four equivalent Si(1)Hf6Ta4Si2 cuboctahedra, edges with two equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, faces with two equivalent Ta(1)Hf6Si6 cuboctahedra, faces with four equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, faces with four equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, and faces with six equivalent Si(1)Hf6Ta4Si2 cuboctahedra. In the third Ta site, Ta(3) is bonded to two Hf(1,1); four Hf(2,2); four equivalent Ta(2); and two equivalent Si(1) atoms to form distorted TaHf6Ta4Si2 cuboctahedra that share corners with two equivalent Ta(1)Hf6Si6 cuboctahedra, corners with four equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, corners with four equivalent Si(1)Hf6Ta4Si2 cuboctahedra, edges with two equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, edges with four equivalent Ta(1)Hf6Si6 cuboctahedra, faces with six equivalent Si(1)Hf6Ta4Si2 cuboctahedra, and faces with eight equivalent Ta(2)Hf6Ta4Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three Hf(1,1); three Hf(2,2); one Ta(1); one Ta(3); two equivalent Ta(2); and two equivalent Si(2) atoms to form distorted SiHf6Ta4Si2 cuboctahedra that share corners with two equivalent Ta(1)Hf6Si6 cuboctahedra, corners with two equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, corners with four equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, edges with six equivalent Si(1)Hf6Ta4Si2 cuboctahedra, faces with two equivalent Si(1)Hf6Ta4Si2 cuboctahedra, faces with three equivalent Ta(1)Hf6Si6 cuboctahedra, faces with three equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, and faces with six equivalent Ta(2)Hf6Ta4Si2 cuboctahedra. In the second Si site, Si(2) is bonded in a 12-coordinate geometry to two Hf(2,2); four Hf(1,1,1,1); two equivalent Ta(1); two equivalent Si(1); and two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_HfTaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.301
_cell_length_b   5.442
_cell_length_c   8.694
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.888
_symmetry_Int_Tables_number   1
_cell_volume   215.236
_cell_formula_units_Z   4
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  0.664  0.332  0.568  1.0
  Hf  Hf1  1  0.335  0.667  0.447  1.0
  Hf  Hf2  1  0.335  0.667  0.053  1.0
  Hf  Hf3  1  0.664  0.332  0.932  1.0
  Ta  Ta4  1  0.672  0.836  0.750  1.0
  Ta  Ta5  1  0.829  0.658  0.250  1.0
  Ta  Ta6  1  0.829  0.171  0.250  1.0
  Ta  Ta7  1  0.337  0.168  0.250  1.0
  Si  Si8  1  0.994  0.997  0.500  1.0
  Si  Si9  1  0.994  0.997  0.000  1.0
  Si  Si10  1  0.175  0.351  0.750  1.0
  Si  Si11  1  0.175  0.823  0.750  1.0
[/CIF]
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The compound described by HfTaSi crystallizes in the orthorhombic Amm2 space group. There are eight inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the third Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the fourth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the fifth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the sixth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the seventh Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the eighth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two Hf(2,2); four Hf(1,1); two equivalent Si(1); and four equivalent Si(2) atoms to form distorted TaHf6Si6 cuboctahedra that share corners with two equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, corners with four equivalent Ta(1)Hf6Si6 cuboctahedra, corners with four equivalent Si(1)Hf6Ta4Si2 cuboctahedra, corners with eight equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, edges with two equivalent Ta(1)Hf6Si6 cuboctahedra, edges with four equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, faces with four equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, and faces with six equivalent Si(1)Hf6Ta4Si2 cuboctahedra. In the second Ta site, Ta(2) is bonded to two Hf(1,1); four Hf(2,2,2,2); two equivalent Ta(2); two equivalent Ta(3); and two equivalent Si(1) atoms to form distorted TaHf6Ta4Si2 cuboctahedra that share corners with four equivalent Ta(1)Hf6Si6 cuboctahedra, corners with four equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, corners with four equivalent Si(1)Hf6Ta4Si2 cuboctahedra, edges with two equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, faces with two equivalent Ta(1)Hf6Si6 cuboctahedra, faces with four equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, faces with four equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, and faces with six equivalent Si(1)Hf6Ta4Si2 cuboctahedra. In the third Ta site, Ta(3) is bonded to two Hf(1,1); four Hf(2,2); four equivalent Ta(2); and two equivalent Si(1) atoms to form distorted TaHf6Ta4Si2 cuboctahedra that share corners with two equivalent Ta(1)Hf6Si6 cuboctahedra, corners with four equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, corners with four equivalent Si(1)Hf6Ta4Si2 cuboctahedra, edges with two equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, edges with four equivalent Ta(1)Hf6Si6 cuboctahedra, faces with six equivalent Si(1)Hf6Ta4Si2 cuboctahedra, and faces with eight equivalent Ta(2)Hf6Ta4Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three Hf(1,1); three Hf(2,2); one Ta(1); one Ta(3); two equivalent Ta(2); and two equivalent Si(2) atoms to form distorted SiHf6Ta4Si2 cuboctahedra that share corners with two equivalent Ta(1)Hf6Si6 cuboctahedra, corners with two equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, corners with four equivalent Ta(2)Hf6Ta4Si2 cuboctahedra, edges with six equivalent Si(1)Hf6Ta4Si2 cuboctahedra, faces with two equivalent Si(1)Hf6Ta4Si2 cuboctahedra, faces with three equivalent Ta(1)Hf6Si6 cuboctahedra, faces with three equivalent Ta(3)Hf6Ta4Si2 cuboctahedra, and faces with six equivalent Ta(2)Hf6Ta4Si2 cuboctahedra. In the second Si site, Si(2) is bonded in a 12-coordinate geometry to two Hf(2,2); four Hf(1,1,1,1); two equivalent Ta(1); two equivalent Si(1); and two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_HfTaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.301
_cell_length_b   5.442
_cell_length_c   8.694
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.888
_symmetry_Int_Tables_number   1
_cell_volume   215.236
_cell_formula_units_Z   4
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  0.664  0.332  0.568  1.0
  Hf  Hf1  1  0.335  0.667  0.447  1.0
  Hf  Hf2  1  0.335  0.667  0.053  1.0
  Hf  Hf3  1  0.664  0.332  0.932  1.0
  Ta  Ta4  1  0.672  0.836  0.750  1.0
  Ta  Ta5  1  0.829  0.658  0.250  1.0
  Ta  Ta6  1  0.829  0.171  0.250  1.0
  Ta  Ta7  1  0.337  0.168  0.250  1.0
  Si  Si8  1  0.994  0.997  0.500  1.0
  Si  Si9  1  0.994  0.997  0.000  1.0
  Si  Si10  1  0.175  0.351  0.750  1.0
  Si  Si11  1  0.175  0.823  0.750  1.0
[/CIF]
.