The material structure described by Cs3Mo2Br9 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 three equivalent Br(2) and nine equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with three equivalent Cs(2)Br12 cuboctahedra, corners with six equivalent Cs(1)Br12 cuboctahedra, corners with three equivalent Mo(1)Br6 octahedra, faces with three equivalent Cs(2)Br12 cuboctahedra, faces with four equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Mo(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second Cs site, Cs(2) is bonded to six equivalent Br(1) and six equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with six equivalent Cs(2)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Mo(1)Br6 octahedra. Mo(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form MoBr6 octahedra that share corners with three equivalent Cs(1)Br12 cuboctahedra, faces with three equivalent Cs(2)Br12 cuboctahedra, faces with four equivalent Cs(1)Br12 cuboctahedra, and  a faceface with one Mo(1)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Cs(2), three equivalent Cs(1), and one Mo(1) atom to form a mixture of distorted corner, face, and edge-sharing BrCs4Mo square pyramids. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Cs3Mo2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.735
_cell_length_b   7.735
_cell_length_c   18.778
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   972.868
_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  0.667  0.333  0.930  1.0
  Cs  Cs1  1  0.333  0.667  0.430  1.0
  Cs  Cs2  1  0.667  0.333  0.570  1.0
  Cs  Cs3  1  0.333  0.667  0.070  1.0
  Cs  Cs4  1  0.000  0.000  0.750  1.0
  Cs  Cs5  1  0.000  0.000  0.250  1.0
  Mo  Mo6  1  0.333  0.667  0.674  1.0
  Mo  Mo7  1  0.667  0.333  0.174  1.0
  Mo  Mo8  1  0.667  0.333  0.326  1.0
  Mo  Mo9  1  0.333  0.667  0.826  1.0
  Br  Br10  1  0.823  0.647  0.095  1.0
  Br  Br11  1  0.177  0.823  0.595  1.0
  Br  Br12  1  0.647  0.823  0.595  1.0
  Br  Br13  1  0.353  0.177  0.095  1.0
  Br  Br14  1  0.823  0.177  0.095  1.0
  Br  Br15  1  0.177  0.353  0.905  1.0
  Br  Br16  1  0.177  0.823  0.905  1.0
  Br  Br17  1  0.177  0.353  0.595  1.0
  Br  Br18  1  0.647  0.823  0.905  1.0
  Br  Br19  1  0.353  0.177  0.405  1.0
  Br  Br20  1  0.823  0.647  0.405  1.0
  Br  Br21  1  0.823  0.177  0.405  1.0
  Br  Br22  1  0.502  0.004  0.250  1.0
  Br  Br23  1  0.498  0.502  0.750  1.0
  Br  Br24  1  0.004  0.502  0.750  1.0
  Br  Br25  1  0.996  0.498  0.250  1.0
  Br  Br26  1  0.502  0.498  0.250  1.0
  Br  Br27  1  0.498  0.996  0.750  1.0
[/CIF]
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The material structure described by Cs3Mo2Br9 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 three equivalent Br(2) and nine equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with three equivalent Cs(2)Br12 cuboctahedra, corners with six equivalent Cs(1)Br12 cuboctahedra, corners with three equivalent Mo(1)Br6 octahedra, faces with three equivalent Cs(2)Br12 cuboctahedra, faces with four equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Mo(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second Cs site, Cs(2) is bonded to six equivalent Br(1) and six equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with six equivalent Cs(2)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Mo(1)Br6 octahedra. Mo(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form MoBr6 octahedra that share corners with three equivalent Cs(1)Br12 cuboctahedra, faces with three equivalent Cs(2)Br12 cuboctahedra, faces with four equivalent Cs(1)Br12 cuboctahedra, and  a faceface with one Mo(1)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Cs(2), three equivalent Cs(1), and one Mo(1) atom to form a mixture of distorted corner, face, and edge-sharing BrCs4Mo square pyramids. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Cs3Mo2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.735
_cell_length_b   7.735
_cell_length_c   18.778
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   972.868
_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  0.667  0.333  0.930  1.0
  Cs  Cs1  1  0.333  0.667  0.430  1.0
  Cs  Cs2  1  0.667  0.333  0.570  1.0
  Cs  Cs3  1  0.333  0.667  0.070  1.0
  Cs  Cs4  1  0.000  0.000  0.750  1.0
  Cs  Cs5  1  0.000  0.000  0.250  1.0
  Mo  Mo6  1  0.333  0.667  0.674  1.0
  Mo  Mo7  1  0.667  0.333  0.174  1.0
  Mo  Mo8  1  0.667  0.333  0.326  1.0
  Mo  Mo9  1  0.333  0.667  0.826  1.0
  Br  Br10  1  0.823  0.647  0.095  1.0
  Br  Br11  1  0.177  0.823  0.595  1.0
  Br  Br12  1  0.647  0.823  0.595  1.0
  Br  Br13  1  0.353  0.177  0.095  1.0
  Br  Br14  1  0.823  0.177  0.095  1.0
  Br  Br15  1  0.177  0.353  0.905  1.0
  Br  Br16  1  0.177  0.823  0.905  1.0
  Br  Br17  1  0.177  0.353  0.595  1.0
  Br  Br18  1  0.647  0.823  0.905  1.0
  Br  Br19  1  0.353  0.177  0.405  1.0
  Br  Br20  1  0.823  0.647  0.405  1.0
  Br  Br21  1  0.823  0.177  0.405  1.0
  Br  Br22  1  0.502  0.004  0.250  1.0
  Br  Br23  1  0.498  0.502  0.750  1.0
  Br  Br24  1  0.004  0.502  0.750  1.0
  Br  Br25  1  0.996  0.498  0.250  1.0
  Br  Br26  1  0.502  0.498  0.250  1.0
  Br  Br27  1  0.498  0.996  0.750  1.0
[/CIF]
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