The material described by Cs3InBr6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to twelve 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, faces with four equivalent Cs(2)Br6 octahedra, and faces with four equivalent In(1)Br6 octahedra. In the second Cs site, Cs(2) is bonded to six equivalent Br(1) atoms to form CsBr6 octahedra that share corners with six equivalent In(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent Br(1) atoms to form InBr6 octahedra that share corners with six equivalent Cs(2)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a distorted linear geometry to one Cs(2), four equivalent Cs(1), and one In(1) atom. is represented by the CIF card [CIF]
data_Cs3InBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.547
_cell_length_b   8.547
_cell_length_c   8.547
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   441.480
_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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Cs  Cs2  1  0.500  0.500  0.500  1.0
  In  In3  1  0.000  0.000  0.000  1.0
  Br  Br4  1  0.778  0.222  0.222  1.0
  Br  Br5  1  0.222  0.222  0.778  1.0
  Br  Br6  1  0.222  0.778  0.778  1.0
  Br  Br7  1  0.222  0.778  0.222  1.0
  Br  Br8  1  0.778  0.222  0.778  1.0
  Br  Br9  1  0.778  0.778  0.222  1.0
[/CIF]
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The material described by Cs3InBr6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to twelve 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, faces with four equivalent Cs(2)Br6 octahedra, and faces with four equivalent In(1)Br6 octahedra. In the second Cs site, Cs(2) is bonded to six equivalent Br(1) atoms to form CsBr6 octahedra that share corners with six equivalent In(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent Br(1) atoms to form InBr6 octahedra that share corners with six equivalent Cs(2)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a distorted linear geometry to one Cs(2), four equivalent Cs(1), and one In(1) atom. is represented by the CIF card [CIF]
data_Cs3InBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.547
_cell_length_b   8.547
_cell_length_c   8.547
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   441.480
_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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Cs  Cs2  1  0.500  0.500  0.500  1.0
  In  In3  1  0.000  0.000  0.000  1.0
  Br  Br4  1  0.778  0.222  0.222  1.0
  Br  Br5  1  0.222  0.222  0.778  1.0
  Br  Br6  1  0.222  0.778  0.778  1.0
  Br  Br7  1  0.222  0.778  0.222  1.0
  Br  Br8  1  0.778  0.222  0.778  1.0
  Br  Br9  1  0.778  0.778  0.222  1.0
[/CIF]
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