The material structure described by Cs3Mo2Cl9 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to six equivalent Cl(1) and six equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Cs(2)Cl12 cuboctahedra, faces with six equivalent Cs(2)Cl12 cuboctahedra, and faces with six equivalent Mo(1)Cl6 octahedra. In the second Cs site, Cs(2) is bonded to three equivalent Cl(1) and nine equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Cs(2)Cl12 cuboctahedra, corners with three equivalent Mo(1)Cl6 octahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, and faces with four equivalent Mo(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 22°. Mo(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form MoCl6 octahedra that share corners with three equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, and  a faceface with one Mo(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mo(1) atoms. In the second Cl site, Cl(2) is bonded to one Cs(1), three equivalent Cs(2), and one Mo(1) atom to form a mixture of distorted face, corner, and edge-sharing ClCs4Mo square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3Mo2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   7.388
_cell_length_c   17.941
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   847.997
_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
  Cs  Cs0  1  1.000  1.000  0.250  1.0
  Cs  Cs1  1  0.000  0.000  0.750  1.0
  Cs  Cs2  1  0.333  0.667  0.072  1.0
  Cs  Cs3  1  0.667  0.333  0.572  1.0
  Cs  Cs4  1  0.667  0.333  0.928  1.0
  Cs  Cs5  1  0.333  0.667  0.428  1.0
  Mo  Mo6  1  0.333  0.667  0.827  1.0
  Mo  Mo7  1  0.667  0.333  0.327  1.0
  Mo  Mo8  1  0.667  0.333  0.173  1.0
  Mo  Mo9  1  0.333  0.667  0.673  1.0
  Cl  Cl10  1  0.505  0.010  0.250  1.0
  Cl  Cl11  1  0.495  0.505  0.750  1.0
  Cl  Cl12  1  0.010  0.505  0.750  1.0
  Cl  Cl13  1  0.990  0.495  0.250  1.0
  Cl  Cl14  1  0.505  0.495  0.250  1.0
  Cl  Cl15  1  0.495  0.990  0.750  1.0
  Cl  Cl16  1  0.821  0.642  0.096  1.0
  Cl  Cl17  1  0.179  0.821  0.596  1.0
  Cl  Cl18  1  0.642  0.821  0.596  1.0
  Cl  Cl19  1  0.358  0.179  0.096  1.0
  Cl  Cl20  1  0.821  0.179  0.096  1.0
  Cl  Cl21  1  0.179  0.358  0.904  1.0
  Cl  Cl22  1  0.179  0.821  0.904  1.0
  Cl  Cl23  1  0.179  0.358  0.596  1.0
  Cl  Cl24  1  0.642  0.821  0.904  1.0
  Cl  Cl25  1  0.358  0.179  0.404  1.0
  Cl  Cl26  1  0.821  0.642  0.404  1.0
  Cl  Cl27  1  0.821  0.179  0.404  1.0
[/CIF]
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The material structure described by Cs3Mo2Cl9 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to six equivalent Cl(1) and six equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Cs(2)Cl12 cuboctahedra, faces with six equivalent Cs(2)Cl12 cuboctahedra, and faces with six equivalent Mo(1)Cl6 octahedra. In the second Cs site, Cs(2) is bonded to three equivalent Cl(1) and nine equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Cs(2)Cl12 cuboctahedra, corners with three equivalent Mo(1)Cl6 octahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, and faces with four equivalent Mo(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 22°. Mo(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form MoCl6 octahedra that share corners with three equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, and  a faceface with one Mo(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mo(1) atoms. In the second Cl site, Cl(2) is bonded to one Cs(1), three equivalent Cs(2), and one Mo(1) atom to form a mixture of distorted face, corner, and edge-sharing ClCs4Mo square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3Mo2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   7.388
_cell_length_c   17.941
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   847.997
_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
  Cs  Cs0  1  1.000  1.000  0.250  1.0
  Cs  Cs1  1  0.000  0.000  0.750  1.0
  Cs  Cs2  1  0.333  0.667  0.072  1.0
  Cs  Cs3  1  0.667  0.333  0.572  1.0
  Cs  Cs4  1  0.667  0.333  0.928  1.0
  Cs  Cs5  1  0.333  0.667  0.428  1.0
  Mo  Mo6  1  0.333  0.667  0.827  1.0
  Mo  Mo7  1  0.667  0.333  0.327  1.0
  Mo  Mo8  1  0.667  0.333  0.173  1.0
  Mo  Mo9  1  0.333  0.667  0.673  1.0
  Cl  Cl10  1  0.505  0.010  0.250  1.0
  Cl  Cl11  1  0.495  0.505  0.750  1.0
  Cl  Cl12  1  0.010  0.505  0.750  1.0
  Cl  Cl13  1  0.990  0.495  0.250  1.0
  Cl  Cl14  1  0.505  0.495  0.250  1.0
  Cl  Cl15  1  0.495  0.990  0.750  1.0
  Cl  Cl16  1  0.821  0.642  0.096  1.0
  Cl  Cl17  1  0.179  0.821  0.596  1.0
  Cl  Cl18  1  0.642  0.821  0.596  1.0
  Cl  Cl19  1  0.358  0.179  0.096  1.0
  Cl  Cl20  1  0.821  0.179  0.096  1.0
  Cl  Cl21  1  0.179  0.358  0.904  1.0
  Cl  Cl22  1  0.179  0.821  0.904  1.0
  Cl  Cl23  1  0.179  0.358  0.596  1.0
  Cl  Cl24  1  0.642  0.821  0.904  1.0
  Cl  Cl25  1  0.358  0.179  0.404  1.0
  Cl  Cl26  1  0.821  0.642  0.404  1.0
  Cl  Cl27  1  0.821  0.179  0.404  1.0
[/CIF]
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