The structure described by Hf9V4S crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one V(1), three equivalent V(2), and one S(1) atom. In the second Hf site, Hf(2) is bonded in a distorted T-shaped geometry to two equivalent V(2) and one S(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent Hf(1) and six equivalent V(2) atoms to form VHf6V6 cuboctahedra that share faces with two equivalent V(1)Hf6V6 cuboctahedra and faces with six equivalent V(2)Hf8V4 cuboctahedra. In the second V site, V(2) is bonded to two equivalent Hf(2), six equivalent Hf(1), two equivalent V(1), and two equivalent V(2) atoms to form distorted VHf8V4 cuboctahedra that share corners with four equivalent V(2)Hf8V4 cuboctahedra, faces with two equivalent V(1)Hf6V6 cuboctahedra, and faces with six equivalent V(2)Hf8V4 cuboctahedra. S(1) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_Hf9V4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.579
_cell_length_b   8.579
_cell_length_c   8.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   536.258
_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
  Hf  Hf0  1  0.196  0.391  0.949  1.0
  Hf  Hf1  1  0.196  0.804  0.949  1.0
  Hf  Hf2  1  0.456  0.912  0.250  1.0
  Hf  Hf3  1  0.544  0.456  0.750  1.0
  Hf  Hf4  1  0.912  0.456  0.750  1.0
  Hf  Hf5  1  0.088  0.544  0.250  1.0
  Hf  Hf6  1  0.456  0.544  0.250  1.0
  Hf  Hf7  1  0.544  0.088  0.750  1.0
  Hf  Hf8  1  0.609  0.804  0.949  1.0
  Hf  Hf9  1  0.391  0.196  0.449  1.0
  Hf  Hf10  1  0.804  0.609  0.051  1.0
  Hf  Hf11  1  0.804  0.196  0.449  1.0
  Hf  Hf12  1  0.804  0.609  0.449  1.0
  Hf  Hf13  1  0.196  0.804  0.551  1.0
  Hf  Hf14  1  0.609  0.804  0.551  1.0
  Hf  Hf15  1  0.391  0.196  0.051  1.0
  Hf  Hf16  1  0.804  0.196  0.051  1.0
  Hf  Hf17  1  0.196  0.391  0.551  1.0
  V  V18  1  0.000  0.000  0.500  1.0
  V  V19  1  0.000  0.000  0.000  1.0
  V  V20  1  0.893  0.786  0.750  1.0
  V  V21  1  0.107  0.893  0.250  1.0
  V  V22  1  0.786  0.893  0.250  1.0
  V  V23  1  0.214  0.107  0.750  1.0
  V  V24  1  0.893  0.107  0.750  1.0
  V  V25  1  0.107  0.214  0.250  1.0
  S  S26  1  0.667  0.333  0.250  1.0
  S  S27  1  0.333  0.667  0.750  1.0
[/CIF]
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The structure described by Hf9V4S crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one V(1), three equivalent V(2), and one S(1) atom. In the second Hf site, Hf(2) is bonded in a distorted T-shaped geometry to two equivalent V(2) and one S(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent Hf(1) and six equivalent V(2) atoms to form VHf6V6 cuboctahedra that share faces with two equivalent V(1)Hf6V6 cuboctahedra and faces with six equivalent V(2)Hf8V4 cuboctahedra. In the second V site, V(2) is bonded to two equivalent Hf(2), six equivalent Hf(1), two equivalent V(1), and two equivalent V(2) atoms to form distorted VHf8V4 cuboctahedra that share corners with four equivalent V(2)Hf8V4 cuboctahedra, faces with two equivalent V(1)Hf6V6 cuboctahedra, and faces with six equivalent V(2)Hf8V4 cuboctahedra. S(1) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_Hf9V4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.579
_cell_length_b   8.579
_cell_length_c   8.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   536.258
_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
  Hf  Hf0  1  0.196  0.391  0.949  1.0
  Hf  Hf1  1  0.196  0.804  0.949  1.0
  Hf  Hf2  1  0.456  0.912  0.250  1.0
  Hf  Hf3  1  0.544  0.456  0.750  1.0
  Hf  Hf4  1  0.912  0.456  0.750  1.0
  Hf  Hf5  1  0.088  0.544  0.250  1.0
  Hf  Hf6  1  0.456  0.544  0.250  1.0
  Hf  Hf7  1  0.544  0.088  0.750  1.0
  Hf  Hf8  1  0.609  0.804  0.949  1.0
  Hf  Hf9  1  0.391  0.196  0.449  1.0
  Hf  Hf10  1  0.804  0.609  0.051  1.0
  Hf  Hf11  1  0.804  0.196  0.449  1.0
  Hf  Hf12  1  0.804  0.609  0.449  1.0
  Hf  Hf13  1  0.196  0.804  0.551  1.0
  Hf  Hf14  1  0.609  0.804  0.551  1.0
  Hf  Hf15  1  0.391  0.196  0.051  1.0
  Hf  Hf16  1  0.804  0.196  0.051  1.0
  Hf  Hf17  1  0.196  0.391  0.551  1.0
  V  V18  1  0.000  0.000  0.500  1.0
  V  V19  1  0.000  0.000  0.000  1.0
  V  V20  1  0.893  0.786  0.750  1.0
  V  V21  1  0.107  0.893  0.250  1.0
  V  V22  1  0.786  0.893  0.250  1.0
  V  V23  1  0.214  0.107  0.750  1.0
  V  V24  1  0.893  0.107  0.750  1.0
  V  V25  1  0.107  0.214  0.250  1.0
  S  S26  1  0.667  0.333  0.250  1.0
  S  S27  1  0.333  0.667  0.750  1.0
[/CIF]
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