The material structure described by Cs2UBr6 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent U(1)Br6 octahedra. U(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form UBr6 octahedra that share faces with eight equivalent Cs(1)Br12 cuboctahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one U(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one U(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2UBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.914
_cell_length_b   7.914
_cell_length_c   7.944
_cell_angle_alpha   59.873
_cell_angle_beta   59.873
_cell_angle_gamma   60.253
_symmetry_Int_Tables_number   1
_cell_volume   351.754
_cell_formula_units_Z   1
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  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  U  U2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.752  0.248  0.248  1.0
  Br  Br4  1  0.752  0.752  0.248  1.0
  Br  Br5  1  0.248  0.248  0.752  1.0
  Br  Br6  1  0.752  0.248  0.752  1.0
  Br  Br7  1  0.248  0.752  0.248  1.0
  Br  Br8  1  0.248  0.752  0.752  1.0
[/CIF]
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The material structure described by Cs2UBr6 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent U(1)Br6 octahedra. U(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form UBr6 octahedra that share faces with eight equivalent Cs(1)Br12 cuboctahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one U(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one U(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2UBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.914
_cell_length_b   7.914
_cell_length_c   7.944
_cell_angle_alpha   59.873
_cell_angle_beta   59.873
_cell_angle_gamma   60.253
_symmetry_Int_Tables_number   1
_cell_volume   351.754
_cell_formula_units_Z   1
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  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  U  U2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.752  0.248  0.248  1.0
  Br  Br4  1  0.752  0.752  0.248  1.0
  Br  Br5  1  0.248  0.248  0.752  1.0
  Br  Br6  1  0.752  0.248  0.752  1.0
  Br  Br7  1  0.248  0.752  0.248  1.0
  Br  Br8  1  0.248  0.752  0.752  1.0
[/CIF]
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