The material structure described by Zr9Mo4S 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 Mo(2) and one S(1) atom. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Mo(1), three equivalent Mo(2), and one S(1) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to six equivalent Zr(2) and six equivalent Mo(2) atoms to form face-sharing MoZr6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), two equivalent Mo(1), and two equivalent Mo(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 CIF file [CIF]
data_Zr9Mo4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.763
_cell_length_b   8.763
_cell_length_c   8.654
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   575.570
_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
  Zr  Zr0  1  0.538  0.077  0.250  1.0
  Zr  Zr1  1  0.462  0.923  0.750  1.0
  Zr  Zr2  1  0.923  0.462  0.250  1.0
  Zr  Zr3  1  0.077  0.538  0.750  1.0
  Zr  Zr4  1  0.538  0.462  0.250  1.0
  Zr  Zr5  1  0.462  0.538  0.750  1.0
  Zr  Zr6  1  0.198  0.397  0.048  1.0
  Zr  Zr7  1  0.802  0.603  0.952  1.0
  Zr  Zr8  1  0.603  0.802  0.048  1.0
  Zr  Zr9  1  0.802  0.603  0.548  1.0
  Zr  Zr10  1  0.397  0.198  0.952  1.0
  Zr  Zr11  1  0.198  0.397  0.452  1.0
  Zr  Zr12  1  0.198  0.802  0.048  1.0
  Zr  Zr13  1  0.397  0.198  0.548  1.0
  Zr  Zr14  1  0.802  0.198  0.952  1.0
  Zr  Zr15  1  0.603  0.802  0.452  1.0
  Zr  Zr16  1  0.802  0.198  0.548  1.0
  Zr  Zr17  1  0.198  0.802  0.452  1.0
  Mo  Mo18  1  0.000  0.000  0.000  1.0
  Mo  Mo19  1  0.000  0.000  0.500  1.0
  Mo  Mo20  1  0.891  0.783  0.250  1.0
  Mo  Mo21  1  0.109  0.217  0.750  1.0
  Mo  Mo22  1  0.217  0.109  0.250  1.0
  Mo  Mo23  1  0.783  0.891  0.750  1.0
  Mo  Mo24  1  0.891  0.109  0.250  1.0
  Mo  Mo25  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 material structure described by Zr9Mo4S 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 Mo(2) and one S(1) atom. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Mo(1), three equivalent Mo(2), and one S(1) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to six equivalent Zr(2) and six equivalent Mo(2) atoms to form face-sharing MoZr6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), two equivalent Mo(1), and two equivalent Mo(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 CIF file [CIF]
data_Zr9Mo4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.763
_cell_length_b   8.763
_cell_length_c   8.654
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   575.570
_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
  Zr  Zr0  1  0.538  0.077  0.250  1.0
  Zr  Zr1  1  0.462  0.923  0.750  1.0
  Zr  Zr2  1  0.923  0.462  0.250  1.0
  Zr  Zr3  1  0.077  0.538  0.750  1.0
  Zr  Zr4  1  0.538  0.462  0.250  1.0
  Zr  Zr5  1  0.462  0.538  0.750  1.0
  Zr  Zr6  1  0.198  0.397  0.048  1.0
  Zr  Zr7  1  0.802  0.603  0.952  1.0
  Zr  Zr8  1  0.603  0.802  0.048  1.0
  Zr  Zr9  1  0.802  0.603  0.548  1.0
  Zr  Zr10  1  0.397  0.198  0.952  1.0
  Zr  Zr11  1  0.198  0.397  0.452  1.0
  Zr  Zr12  1  0.198  0.802  0.048  1.0
  Zr  Zr13  1  0.397  0.198  0.548  1.0
  Zr  Zr14  1  0.802  0.198  0.952  1.0
  Zr  Zr15  1  0.603  0.802  0.452  1.0
  Zr  Zr16  1  0.802  0.198  0.548  1.0
  Zr  Zr17  1  0.198  0.802  0.452  1.0
  Mo  Mo18  1  0.000  0.000  0.000  1.0
  Mo  Mo19  1  0.000  0.000  0.500  1.0
  Mo  Mo20  1  0.891  0.783  0.250  1.0
  Mo  Mo21  1  0.109  0.217  0.750  1.0
  Mo  Mo22  1  0.217  0.109  0.250  1.0
  Mo  Mo23  1  0.783  0.891  0.750  1.0
  Mo  Mo24  1  0.891  0.109  0.250  1.0
  Mo  Mo25  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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