The material described by Hf9W4Fe 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 Fe(1) atom. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to two equivalent W(1) atoms. 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. Fe(1) is bonded in a 6-coordinate geometry to six equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_Hf9FeW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.440
_cell_length_b   8.713
_cell_length_c   8.713
_cell_angle_alpha   119.986
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   554.896
_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  0.559  0.799  0.598  1.0
  Hf  Hf1  1  0.559  0.799  0.201  1.0
  Hf  Hf2  1  0.559  0.402  0.201  1.0
  Hf  Hf3  1  0.441  0.201  0.402  1.0
  Hf  Hf4  1  0.441  0.201  0.799  1.0
  Hf  Hf5  1  0.441  0.598  0.799  1.0
  Hf  Hf6  1  0.059  0.201  0.402  1.0
  Hf  Hf7  1  0.059  0.201  0.799  1.0
  Hf  Hf8  1  0.059  0.598  0.799  1.0
  Hf  Hf9  1  0.941  0.799  0.598  1.0
  Hf  Hf10  1  0.941  0.799  0.201  1.0
  Hf  Hf11  1  0.941  0.402  0.201  1.0
  Hf  Hf12  1  0.750  0.460  0.920  1.0
  Hf  Hf13  1  0.750  0.460  0.540  1.0
  Hf  Hf14  1  0.750  0.080  0.540  1.0
  Hf  Hf15  1  0.250  0.540  0.080  1.0
  Hf  Hf16  1  0.250  0.540  0.460  1.0
  Hf  Hf17  1  0.250  0.920  0.460  1.0
  Fe  Fe18  1  0.750  0.667  0.333  1.0
  Fe  Fe19  1  0.250  0.333  0.667  1.0
  W  W20  1  0.750  0.112  0.224  1.0
  W  W21  1  0.750  0.112  0.888  1.0
  W  W22  1  0.750  0.776  0.888  1.0
  W  W23  1  0.250  0.888  0.776  1.0
  W  W24  1  0.250  0.888  0.112  1.0
  W  W25  1  0.250  0.224  0.112  1.0
  W  W26  1  0.500  0.000  0.000  1.0
  W  W27  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Hf9W4Fe 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 Fe(1) atom. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to two equivalent W(1) atoms. 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. Fe(1) is bonded in a 6-coordinate geometry to six equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_Hf9FeW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.440
_cell_length_b   8.713
_cell_length_c   8.713
_cell_angle_alpha   119.986
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   554.896
_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  0.559  0.799  0.598  1.0
  Hf  Hf1  1  0.559  0.799  0.201  1.0
  Hf  Hf2  1  0.559  0.402  0.201  1.0
  Hf  Hf3  1  0.441  0.201  0.402  1.0
  Hf  Hf4  1  0.441  0.201  0.799  1.0
  Hf  Hf5  1  0.441  0.598  0.799  1.0
  Hf  Hf6  1  0.059  0.201  0.402  1.0
  Hf  Hf7  1  0.059  0.201  0.799  1.0
  Hf  Hf8  1  0.059  0.598  0.799  1.0
  Hf  Hf9  1  0.941  0.799  0.598  1.0
  Hf  Hf10  1  0.941  0.799  0.201  1.0
  Hf  Hf11  1  0.941  0.402  0.201  1.0
  Hf  Hf12  1  0.750  0.460  0.920  1.0
  Hf  Hf13  1  0.750  0.460  0.540  1.0
  Hf  Hf14  1  0.750  0.080  0.540  1.0
  Hf  Hf15  1  0.250  0.540  0.080  1.0
  Hf  Hf16  1  0.250  0.540  0.460  1.0
  Hf  Hf17  1  0.250  0.920  0.460  1.0
  Fe  Fe18  1  0.750  0.667  0.333  1.0
  Fe  Fe19  1  0.250  0.333  0.667  1.0
  W  W20  1  0.750  0.112  0.224  1.0
  W  W21  1  0.750  0.112  0.888  1.0
  W  W22  1  0.750  0.776  0.888  1.0
  W  W23  1  0.250  0.888  0.776  1.0
  W  W24  1  0.250  0.888  0.112  1.0
  W  W25  1  0.250  0.224  0.112  1.0
  W  W26  1  0.500  0.000  0.000  1.0
  W  W27  1  0.000  0.000  0.000  1.0
[/CIF]
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