The crystal structure described by Cs3Sc2Br9 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 Sc(1)Br6 octahedra, faces with three equivalent Cs(2)Br12 cuboctahedra, faces with four equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Sc(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 14°. 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 Sc(1)Br6 octahedra. Sc(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form ScBr6 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 Sc(1)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one Sc(1) atom. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_Cs3Sc2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.755
_cell_length_b   7.755
_cell_length_c   19.439
_cell_angle_alpha   90.005
_cell_angle_beta   89.997
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   1012.357
_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  0.333  0.667  0.075  1.0
  Cs  Cs1  1  0.667  0.333  0.925  1.0
  Cs  Cs2  1  0.667  0.333  0.575  1.0
  Cs  Cs3  1  0.333  0.667  0.425  1.0
  Cs  Cs4  1  1.000  0.000  0.250  1.0
  Cs  Cs5  1  1.000  0.000  0.750  1.0
  Sc  Sc6  1  0.333  0.667  0.656  1.0
  Sc  Sc7  1  0.667  0.333  0.344  1.0
  Sc  Sc8  1  0.667  0.333  0.156  1.0
  Sc  Sc9  1  0.333  0.667  0.844  1.0
  Br  Br10  1  0.170  0.340  0.588  1.0
  Br  Br11  1  0.830  0.660  0.412  1.0
  Br  Br12  1  0.660  0.830  0.588  1.0
  Br  Br13  1  0.830  0.660  0.088  1.0
  Br  Br14  1  0.340  0.170  0.412  1.0
  Br  Br15  1  0.170  0.340  0.912  1.0
  Br  Br16  1  0.170  0.830  0.588  1.0
  Br  Br17  1  0.340  0.170  0.088  1.0
  Br  Br18  1  0.830  0.170  0.412  1.0
  Br  Br19  1  0.660  0.830  0.912  1.0
  Br  Br20  1  0.830  0.170  0.088  1.0
  Br  Br21  1  0.170  0.830  0.912  1.0
  Br  Br22  1  0.511  0.022  0.250  1.0
  Br  Br23  1  0.489  0.978  0.750  1.0
  Br  Br24  1  0.978  0.489  0.250  1.0
  Br  Br25  1  0.022  0.511  0.750  1.0
  Br  Br26  1  0.511  0.489  0.250  1.0
  Br  Br27  1  0.489  0.511  0.750  1.0
[/CIF]
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The crystal structure described by Cs3Sc2Br9 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 Sc(1)Br6 octahedra, faces with three equivalent Cs(2)Br12 cuboctahedra, faces with four equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Sc(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 14°. 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 Sc(1)Br6 octahedra. Sc(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form ScBr6 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 Sc(1)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one Sc(1) atom. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_Cs3Sc2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.755
_cell_length_b   7.755
_cell_length_c   19.439
_cell_angle_alpha   90.005
_cell_angle_beta   89.997
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   1012.357
_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  0.333  0.667  0.075  1.0
  Cs  Cs1  1  0.667  0.333  0.925  1.0
  Cs  Cs2  1  0.667  0.333  0.575  1.0
  Cs  Cs3  1  0.333  0.667  0.425  1.0
  Cs  Cs4  1  1.000  0.000  0.250  1.0
  Cs  Cs5  1  1.000  0.000  0.750  1.0
  Sc  Sc6  1  0.333  0.667  0.656  1.0
  Sc  Sc7  1  0.667  0.333  0.344  1.0
  Sc  Sc8  1  0.667  0.333  0.156  1.0
  Sc  Sc9  1  0.333  0.667  0.844  1.0
  Br  Br10  1  0.170  0.340  0.588  1.0
  Br  Br11  1  0.830  0.660  0.412  1.0
  Br  Br12  1  0.660  0.830  0.588  1.0
  Br  Br13  1  0.830  0.660  0.088  1.0
  Br  Br14  1  0.340  0.170  0.412  1.0
  Br  Br15  1  0.170  0.340  0.912  1.0
  Br  Br16  1  0.170  0.830  0.588  1.0
  Br  Br17  1  0.340  0.170  0.088  1.0
  Br  Br18  1  0.830  0.170  0.412  1.0
  Br  Br19  1  0.660  0.830  0.912  1.0
  Br  Br20  1  0.830  0.170  0.088  1.0
  Br  Br21  1  0.170  0.830  0.912  1.0
  Br  Br22  1  0.511  0.022  0.250  1.0
  Br  Br23  1  0.489  0.978  0.750  1.0
  Br  Br24  1  0.978  0.489  0.250  1.0
  Br  Br25  1  0.022  0.511  0.750  1.0
  Br  Br26  1  0.511  0.489  0.250  1.0
  Br  Br27  1  0.489  0.511  0.750  1.0
[/CIF]
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