The crystal structure described by Cs4PbCl6 crystallizes in the trigonal R-3c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to eight equivalent Cl(1) atoms. Pb(1) is bonded in an octahedral geometry to six equivalent Cl(1) atoms. Cl(1) is bonded to one Cs(1), four equivalent Cs(2), and one Pb(1) atom to form a mixture of edge, face, and corner-sharing ClCs5Pb octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_Cs4PbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.471
_cell_length_b   9.471
_cell_length_c   9.471
_cell_angle_alpha   88.789
_cell_angle_beta   88.789
_cell_angle_gamma   88.789
_symmetry_Int_Tables_number   1
_cell_volume   848.908
_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  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  Cs  Cs2  1  0.877  0.623  0.250  1.0
  Cs  Cs3  1  0.250  0.877  0.623  1.0
  Cs  Cs4  1  0.623  0.250  0.877  1.0
  Cs  Cs5  1  0.750  0.123  0.377  1.0
  Cs  Cs6  1  0.377  0.750  0.123  1.0
  Cs  Cs7  1  0.123  0.377  0.750  1.0
  Pb  Pb8  1  0.500  0.500  0.500  1.0
  Pb  Pb9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.209  0.562  0.426  1.0
  Cl  Cl11  1  0.426  0.209  0.562  1.0
  Cl  Cl12  1  0.562  0.426  0.209  1.0
  Cl  Cl13  1  0.926  0.062  0.709  1.0
  Cl  Cl14  1  0.709  0.926  0.062  1.0
  Cl  Cl15  1  0.062  0.709  0.926  1.0
  Cl  Cl16  1  0.791  0.438  0.574  1.0
  Cl  Cl17  1  0.574  0.791  0.438  1.0
  Cl  Cl18  1  0.438  0.574  0.791  1.0
  Cl  Cl19  1  0.074  0.938  0.291  1.0
  Cl  Cl20  1  0.291  0.074  0.938  1.0
  Cl  Cl21  1  0.938  0.291  0.074  1.0
[/CIF]
.
The crystal structure described by Cs4PbCl6 crystallizes in the trigonal R-3c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to eight equivalent Cl(1) atoms. Pb(1) is bonded in an octahedral geometry to six equivalent Cl(1) atoms. Cl(1) is bonded to one Cs(1), four equivalent Cs(2), and one Pb(1) atom to form a mixture of edge, face, and corner-sharing ClCs5Pb octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_Cs4PbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.471
_cell_length_b   9.471
_cell_length_c   9.471
_cell_angle_alpha   88.789
_cell_angle_beta   88.789
_cell_angle_gamma   88.789
_symmetry_Int_Tables_number   1
_cell_volume   848.908
_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  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  Cs  Cs2  1  0.877  0.623  0.250  1.0
  Cs  Cs3  1  0.250  0.877  0.623  1.0
  Cs  Cs4  1  0.623  0.250  0.877  1.0
  Cs  Cs5  1  0.750  0.123  0.377  1.0
  Cs  Cs6  1  0.377  0.750  0.123  1.0
  Cs  Cs7  1  0.123  0.377  0.750  1.0
  Pb  Pb8  1  0.500  0.500  0.500  1.0
  Pb  Pb9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.209  0.562  0.426  1.0
  Cl  Cl11  1  0.426  0.209  0.562  1.0
  Cl  Cl12  1  0.562  0.426  0.209  1.0
  Cl  Cl13  1  0.926  0.062  0.709  1.0
  Cl  Cl14  1  0.709  0.926  0.062  1.0
  Cl  Cl15  1  0.062  0.709  0.926  1.0
  Cl  Cl16  1  0.791  0.438  0.574  1.0
  Cl  Cl17  1  0.574  0.791  0.438  1.0
  Cl  Cl18  1  0.438  0.574  0.791  1.0
  Cl  Cl19  1  0.074  0.938  0.291  1.0
  Cl  Cl20  1  0.291  0.074  0.938  1.0
  Cl  Cl21  1  0.938  0.291  0.074  1.0
[/CIF]
.