The compound described by Zr9W4S crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted T-shaped geometry to two equivalent W(2) and one S(1) atom. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one W(1), three equivalent W(2), and one S(1) atom. There are two inequivalent W sites. In the first W site, W(1) is bonded to six equivalent Zr(2) and six equivalent W(2) atoms to form face-sharing WZr6W6 cuboctahedra. In the second W site, W(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), two equivalent W(1), and two equivalent W(2) atoms. S(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Zr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr9W4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.776
_cell_length_b   8.776
_cell_length_c   8.686
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   579.310
_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
  Zr  Zr0  1  0.539  0.078  0.250  1.0
  Zr  Zr1  1  0.461  0.922  0.750  1.0
  Zr  Zr2  1  0.922  0.461  0.250  1.0
  Zr  Zr3  1  0.078  0.539  0.750  1.0
  Zr  Zr4  1  0.539  0.461  0.250  1.0
  Zr  Zr5  1  0.461  0.539  0.750  1.0
  Zr  Zr6  1  0.197  0.394  0.050  1.0
  Zr  Zr7  1  0.803  0.606  0.950  1.0
  Zr  Zr8  1  0.606  0.803  0.050  1.0
  Zr  Zr9  1  0.803  0.606  0.550  1.0
  Zr  Zr10  1  0.394  0.197  0.950  1.0
  Zr  Zr11  1  0.197  0.394  0.450  1.0
  Zr  Zr12  1  0.197  0.803  0.050  1.0
  Zr  Zr13  1  0.394  0.197  0.550  1.0
  Zr  Zr14  1  0.803  0.197  0.950  1.0
  Zr  Zr15  1  0.606  0.803  0.450  1.0
  Zr  Zr16  1  0.803  0.197  0.550  1.0
  Zr  Zr17  1  0.197  0.803  0.450  1.0
  W  W18  1  0.000  0.000  0.000  1.0
  W  W19  1  0.000  0.000  0.500  1.0
  W  W20  1  0.891  0.783  0.250  1.0
  W  W21  1  0.109  0.217  0.750  1.0
  W  W22  1  0.217  0.109  0.250  1.0
  W  W23  1  0.783  0.891  0.750  1.0
  W  W24  1  0.891  0.109  0.250  1.0
  W  W25  1  0.109  0.891  0.750  1.0
  S  S26  1  0.333  0.667  0.250  1.0
  S  S27  1  0.667  0.333  0.750  1.0
[/CIF]
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The compound described by Zr9W4S crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted T-shaped geometry to two equivalent W(2) and one S(1) atom. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one W(1), three equivalent W(2), and one S(1) atom. There are two inequivalent W sites. In the first W site, W(1) is bonded to six equivalent Zr(2) and six equivalent W(2) atoms to form face-sharing WZr6W6 cuboctahedra. In the second W site, W(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), two equivalent W(1), and two equivalent W(2) atoms. S(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Zr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr9W4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.776
_cell_length_b   8.776
_cell_length_c   8.686
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   579.310
_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
  Zr  Zr0  1  0.539  0.078  0.250  1.0
  Zr  Zr1  1  0.461  0.922  0.750  1.0
  Zr  Zr2  1  0.922  0.461  0.250  1.0
  Zr  Zr3  1  0.078  0.539  0.750  1.0
  Zr  Zr4  1  0.539  0.461  0.250  1.0
  Zr  Zr5  1  0.461  0.539  0.750  1.0
  Zr  Zr6  1  0.197  0.394  0.050  1.0
  Zr  Zr7  1  0.803  0.606  0.950  1.0
  Zr  Zr8  1  0.606  0.803  0.050  1.0
  Zr  Zr9  1  0.803  0.606  0.550  1.0
  Zr  Zr10  1  0.394  0.197  0.950  1.0
  Zr  Zr11  1  0.197  0.394  0.450  1.0
  Zr  Zr12  1  0.197  0.803  0.050  1.0
  Zr  Zr13  1  0.394  0.197  0.550  1.0
  Zr  Zr14  1  0.803  0.197  0.950  1.0
  Zr  Zr15  1  0.606  0.803  0.450  1.0
  Zr  Zr16  1  0.803  0.197  0.550  1.0
  Zr  Zr17  1  0.197  0.803  0.450  1.0
  W  W18  1  0.000  0.000  0.000  1.0
  W  W19  1  0.000  0.000  0.500  1.0
  W  W20  1  0.891  0.783  0.250  1.0
  W  W21  1  0.109  0.217  0.750  1.0
  W  W22  1  0.217  0.109  0.250  1.0
  W  W23  1  0.783  0.891  0.750  1.0
  W  W24  1  0.891  0.109  0.250  1.0
  W  W25  1  0.109  0.891  0.750  1.0
  S  S26  1  0.333  0.667  0.250  1.0
  S  S27  1  0.667  0.333  0.750  1.0
[/CIF]
.