The material described by Hf9W4Se 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 5-coordinate geometry to one W(2), three equivalent W(1), and one Se(1) atom. In the second Hf site, Hf(2) is bonded in a distorted T-shaped geometry to two equivalent W(1) and one Se(1) atom. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 12-coordinate geometry to two equivalent Hf(2), six equivalent Hf(1), two equivalent W(1), and two equivalent W(2) atoms. In the second W site, W(2) is bonded to six equivalent Hf(1) and six equivalent W(1) atoms to form face-sharing WHf6W6 cuboctahedra. Se(1) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_Hf9W4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.747
_cell_length_b   8.747
_cell_length_c   8.656
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   573.570
_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  0.193  0.807  0.452  1.0
  Hf  Hf1  1  0.193  0.387  0.452  1.0
  Hf  Hf2  1  0.613  0.807  0.452  1.0
  Hf  Hf3  1  0.807  0.193  0.548  1.0
  Hf  Hf4  1  0.807  0.613  0.548  1.0
  Hf  Hf5  1  0.387  0.193  0.548  1.0
  Hf  Hf6  1  0.807  0.193  0.952  1.0
  Hf  Hf7  1  0.807  0.613  0.952  1.0
  Hf  Hf8  1  0.387  0.193  0.952  1.0
  Hf  Hf9  1  0.193  0.807  0.048  1.0
  Hf  Hf10  1  0.193  0.387  0.048  1.0
  Hf  Hf11  1  0.613  0.807  0.048  1.0
  Hf  Hf12  1  0.543  0.457  0.250  1.0
  Hf  Hf13  1  0.543  0.085  0.250  1.0
  Hf  Hf14  1  0.915  0.457  0.250  1.0
  Hf  Hf15  1  0.457  0.543  0.750  1.0
  Hf  Hf16  1  0.457  0.915  0.750  1.0
  Hf  Hf17  1  0.085  0.543  0.750  1.0
  W  W18  1  0.890  0.110  0.250  1.0
  W  W19  1  0.890  0.780  0.250  1.0
  W  W20  1  0.220  0.110  0.250  1.0
  W  W21  1  0.110  0.890  0.750  1.0
  W  W22  1  0.110  0.220  0.750  1.0
  W  W23  1  0.780  0.890  0.750  1.0
  W  W24  1  0.000  0.000  0.500  1.0
  W  W25  1  0.000  0.000  0.000  1.0
  Se  Se26  1  0.333  0.667  0.250  1.0
  Se  Se27  1  0.667  0.333  0.750  1.0
[/CIF]
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The material described by Hf9W4Se 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 5-coordinate geometry to one W(2), three equivalent W(1), and one Se(1) atom. In the second Hf site, Hf(2) is bonded in a distorted T-shaped geometry to two equivalent W(1) and one Se(1) atom. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 12-coordinate geometry to two equivalent Hf(2), six equivalent Hf(1), two equivalent W(1), and two equivalent W(2) atoms. In the second W site, W(2) is bonded to six equivalent Hf(1) and six equivalent W(1) atoms to form face-sharing WHf6W6 cuboctahedra. Se(1) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_Hf9W4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.747
_cell_length_b   8.747
_cell_length_c   8.656
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   573.570
_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  0.193  0.807  0.452  1.0
  Hf  Hf1  1  0.193  0.387  0.452  1.0
  Hf  Hf2  1  0.613  0.807  0.452  1.0
  Hf  Hf3  1  0.807  0.193  0.548  1.0
  Hf  Hf4  1  0.807  0.613  0.548  1.0
  Hf  Hf5  1  0.387  0.193  0.548  1.0
  Hf  Hf6  1  0.807  0.193  0.952  1.0
  Hf  Hf7  1  0.807  0.613  0.952  1.0
  Hf  Hf8  1  0.387  0.193  0.952  1.0
  Hf  Hf9  1  0.193  0.807  0.048  1.0
  Hf  Hf10  1  0.193  0.387  0.048  1.0
  Hf  Hf11  1  0.613  0.807  0.048  1.0
  Hf  Hf12  1  0.543  0.457  0.250  1.0
  Hf  Hf13  1  0.543  0.085  0.250  1.0
  Hf  Hf14  1  0.915  0.457  0.250  1.0
  Hf  Hf15  1  0.457  0.543  0.750  1.0
  Hf  Hf16  1  0.457  0.915  0.750  1.0
  Hf  Hf17  1  0.085  0.543  0.750  1.0
  W  W18  1  0.890  0.110  0.250  1.0
  W  W19  1  0.890  0.780  0.250  1.0
  W  W20  1  0.220  0.110  0.250  1.0
  W  W21  1  0.110  0.890  0.750  1.0
  W  W22  1  0.110  0.220  0.750  1.0
  W  W23  1  0.780  0.890  0.750  1.0
  W  W24  1  0.000  0.000  0.500  1.0
  W  W25  1  0.000  0.000  0.000  1.0
  Se  Se26  1  0.333  0.667  0.250  1.0
  Se  Se27  1  0.667  0.333  0.750  1.0
[/CIF]
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