The crystal structure described by Cs3OBr crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 2-coordinate geometry to two equivalent O(1) and four equivalent Br(1) atoms. O(1) is bonded to six equivalent Cs(1) atoms to form OCs6 octahedra that share corners with six equivalent Br(1)Cs12 cuboctahedra, faces with six equivalent Br(1)Cs12 cuboctahedra, and faces with two equivalent O(1)Cs6 octahedra. Br(1) is bonded to twelve equivalent Cs(1) atoms to form BrCs12 cuboctahedra that share corners with six equivalent Br(1)Cs12 cuboctahedra, corners with six equivalent O(1)Cs6 octahedra, faces with eight equivalent Br(1)Cs12 cuboctahedra, and faces with six equivalent O(1)Cs6 octahedra. The corner-sharing octahedral tilt angles are 17°. is represented by the CIF file [CIF]
data_Cs3BrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.841
_cell_length_b   7.841
_cell_length_c   7.128
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   379.578
_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  0.160  0.320  0.250  1.0
  Cs  Cs1  1  0.840  0.680  0.750  1.0
  Cs  Cs2  1  0.680  0.840  0.250  1.0
  Cs  Cs3  1  0.320  0.160  0.750  1.0
  Cs  Cs4  1  0.160  0.840  0.250  1.0
  Cs  Cs5  1  0.840  0.160  0.750  1.0
  Br  Br6  1  0.333  0.667  0.750  1.0
  Br  Br7  1  0.667  0.333  0.250  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.500  1.0
[/CIF]
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The crystal structure described by Cs3OBr crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 2-coordinate geometry to two equivalent O(1) and four equivalent Br(1) atoms. O(1) is bonded to six equivalent Cs(1) atoms to form OCs6 octahedra that share corners with six equivalent Br(1)Cs12 cuboctahedra, faces with six equivalent Br(1)Cs12 cuboctahedra, and faces with two equivalent O(1)Cs6 octahedra. Br(1) is bonded to twelve equivalent Cs(1) atoms to form BrCs12 cuboctahedra that share corners with six equivalent Br(1)Cs12 cuboctahedra, corners with six equivalent O(1)Cs6 octahedra, faces with eight equivalent Br(1)Cs12 cuboctahedra, and faces with six equivalent O(1)Cs6 octahedra. The corner-sharing octahedral tilt angles are 17°. is represented by the CIF file [CIF]
data_Cs3BrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.841
_cell_length_b   7.841
_cell_length_c   7.128
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   379.578
_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  0.160  0.320  0.250  1.0
  Cs  Cs1  1  0.840  0.680  0.750  1.0
  Cs  Cs2  1  0.680  0.840  0.250  1.0
  Cs  Cs3  1  0.320  0.160  0.750  1.0
  Cs  Cs4  1  0.160  0.840  0.250  1.0
  Cs  Cs5  1  0.840  0.160  0.750  1.0
  Br  Br6  1  0.333  0.667  0.750  1.0
  Br  Br7  1  0.667  0.333  0.250  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.500  1.0
[/CIF]
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