The material structure described by Sc5Hf5Si6 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the third Sc site, Sc(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one Hf(2), and four equivalent Hf(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), one Hf(2), and four equivalent Hf(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Sc(2), two equivalent Sc(3), two equivalent Hf(2), and four equivalent Hf(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Sc(2), two equivalent Sc(1), two equivalent Sc(3), and four equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf5Sc5Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.905
_cell_length_b   7.905
_cell_length_c   5.692
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.206
_symmetry_Int_Tables_number   1
_cell_volume   307.419
_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  0.665  0.333  0.250  1.0
  Hf  Hf1  1  0.333  0.665  0.250  1.0
  Hf  Hf2  1  0.333  0.665  0.750  1.0
  Hf  Hf3  1  0.665  0.333  0.750  1.0
  Hf  Hf4  1  0.247  0.247  0.000  1.0
  Sc  Sc5  1  0.000  0.756  0.000  1.0
  Sc  Sc6  1  0.756  0.000  0.000  1.0
  Sc  Sc7  1  0.755  0.755  0.500  1.0
  Sc  Sc8  1  0.001  0.246  0.500  1.0
  Sc  Sc9  1  0.246  0.001  0.500  1.0
  Si  Si10  1  0.604  0.604  0.000  1.0
  Si  Si11  1  0.001  0.395  0.000  1.0
  Si  Si12  1  0.395  0.001  0.000  1.0
  Si  Si13  1  0.395  0.395  0.500  1.0
  Si  Si14  1  0.000  0.604  0.500  1.0
  Si  Si15  1  0.604  0.000  0.500  1.0
[/CIF]
.
The material structure described by Sc5Hf5Si6 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the third Sc site, Sc(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one Hf(2), and four equivalent Hf(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), one Hf(2), and four equivalent Hf(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Sc(2), two equivalent Sc(3), two equivalent Hf(2), and four equivalent Hf(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Sc(2), two equivalent Sc(1), two equivalent Sc(3), and four equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf5Sc5Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.905
_cell_length_b   7.905
_cell_length_c   5.692
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.206
_symmetry_Int_Tables_number   1
_cell_volume   307.419
_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  0.665  0.333  0.250  1.0
  Hf  Hf1  1  0.333  0.665  0.250  1.0
  Hf  Hf2  1  0.333  0.665  0.750  1.0
  Hf  Hf3  1  0.665  0.333  0.750  1.0
  Hf  Hf4  1  0.247  0.247  0.000  1.0
  Sc  Sc5  1  0.000  0.756  0.000  1.0
  Sc  Sc6  1  0.756  0.000  0.000  1.0
  Sc  Sc7  1  0.755  0.755  0.500  1.0
  Sc  Sc8  1  0.001  0.246  0.500  1.0
  Sc  Sc9  1  0.246  0.001  0.500  1.0
  Si  Si10  1  0.604  0.604  0.000  1.0
  Si  Si11  1  0.001  0.395  0.000  1.0
  Si  Si12  1  0.395  0.001  0.000  1.0
  Si  Si13  1  0.395  0.395  0.500  1.0
  Si  Si14  1  0.000  0.604  0.500  1.0
  Si  Si15  1  0.604  0.000  0.500  1.0
[/CIF]
.