The compound described by Cs3Ho2Br9 crystallizes in the trigonal R-3c space group. Cs(1) is bonded to four equivalent Br(1) and eight equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with four equivalent Ho(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Ho(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 12-30°. Ho(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form HoBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and  a faceface with one Ho(1)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Ho(1) atom. In the second Br site, Br(1) is bonded in a distorted L-shaped geometry to four equivalent Cs(1) and two equivalent Ho(1) atoms. is represented by the CIF card [CIF]
data_Cs3Ho2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.249
_cell_length_b   10.249
_cell_length_c   10.249
_cell_angle_alpha   83.642
_cell_angle_beta   83.642
_cell_angle_gamma   83.642
_symmetry_Int_Tables_number   1
_cell_volume   1057.997
_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  0.589  0.911  0.250  1.0
  Cs  Cs1  1  0.250  0.589  0.911  1.0
  Cs  Cs2  1  0.911  0.250  0.589  1.0
  Cs  Cs3  1  0.750  0.411  0.089  1.0
  Cs  Cs4  1  0.089  0.750  0.411  1.0
  Cs  Cs5  1  0.411  0.089  0.750  1.0
  Ho  Ho6  1  0.848  0.848  0.848  1.0
  Ho  Ho7  1  0.348  0.348  0.348  1.0
  Ho  Ho8  1  0.152  0.152  0.152  1.0
  Ho  Ho9  1  0.652  0.652  0.652  1.0
  Br  Br10  1  0.093  0.407  0.250  1.0
  Br  Br11  1  0.250  0.093  0.407  1.0
  Br  Br12  1  0.407  0.250  0.093  1.0
  Br  Br13  1  0.750  0.907  0.593  1.0
  Br  Br14  1  0.593  0.750  0.907  1.0
  Br  Br15  1  0.907  0.593  0.750  1.0
  Br  Br16  1  0.235  0.418  0.583  1.0
  Br  Br17  1  0.583  0.235  0.418  1.0
  Br  Br18  1  0.418  0.583  0.235  1.0
  Br  Br19  1  0.083  0.918  0.735  1.0
  Br  Br20  1  0.735  0.083  0.918  1.0
  Br  Br21  1  0.918  0.735  0.083  1.0
  Br  Br22  1  0.765  0.582  0.417  1.0
  Br  Br23  1  0.417  0.765  0.582  1.0
  Br  Br24  1  0.582  0.417  0.765  1.0
  Br  Br25  1  0.917  0.082  0.265  1.0
  Br  Br26  1  0.265  0.917  0.082  1.0
  Br  Br27  1  0.082  0.265  0.917  1.0
[/CIF]
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The compound described by Cs3Ho2Br9 crystallizes in the trigonal R-3c space group. Cs(1) is bonded to four equivalent Br(1) and eight equivalent Br(2) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with four equivalent Ho(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Ho(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 12-30°. Ho(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form HoBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and  a faceface with one Ho(1)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Ho(1) atom. In the second Br site, Br(1) is bonded in a distorted L-shaped geometry to four equivalent Cs(1) and two equivalent Ho(1) atoms. is represented by the CIF card [CIF]
data_Cs3Ho2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.249
_cell_length_b   10.249
_cell_length_c   10.249
_cell_angle_alpha   83.642
_cell_angle_beta   83.642
_cell_angle_gamma   83.642
_symmetry_Int_Tables_number   1
_cell_volume   1057.997
_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  0.589  0.911  0.250  1.0
  Cs  Cs1  1  0.250  0.589  0.911  1.0
  Cs  Cs2  1  0.911  0.250  0.589  1.0
  Cs  Cs3  1  0.750  0.411  0.089  1.0
  Cs  Cs4  1  0.089  0.750  0.411  1.0
  Cs  Cs5  1  0.411  0.089  0.750  1.0
  Ho  Ho6  1  0.848  0.848  0.848  1.0
  Ho  Ho7  1  0.348  0.348  0.348  1.0
  Ho  Ho8  1  0.152  0.152  0.152  1.0
  Ho  Ho9  1  0.652  0.652  0.652  1.0
  Br  Br10  1  0.093  0.407  0.250  1.0
  Br  Br11  1  0.250  0.093  0.407  1.0
  Br  Br12  1  0.407  0.250  0.093  1.0
  Br  Br13  1  0.750  0.907  0.593  1.0
  Br  Br14  1  0.593  0.750  0.907  1.0
  Br  Br15  1  0.907  0.593  0.750  1.0
  Br  Br16  1  0.235  0.418  0.583  1.0
  Br  Br17  1  0.583  0.235  0.418  1.0
  Br  Br18  1  0.418  0.583  0.235  1.0
  Br  Br19  1  0.083  0.918  0.735  1.0
  Br  Br20  1  0.735  0.083  0.918  1.0
  Br  Br21  1  0.918  0.735  0.083  1.0
  Br  Br22  1  0.765  0.582  0.417  1.0
  Br  Br23  1  0.417  0.765  0.582  1.0
  Br  Br24  1  0.582  0.417  0.765  1.0
  Br  Br25  1  0.917  0.082  0.265  1.0
  Br  Br26  1  0.265  0.917  0.082  1.0
  Br  Br27  1  0.082  0.265  0.917  1.0
[/CIF]
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