The compound described by CsPbCl3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a distorted body-centered cubic geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. Pb(1) is bonded to one Cl(3), one Cl(4), two equivalent Cl(1), and two equivalent Cl(2) atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-27°. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(2) and two equivalent Pb(1) atoms to form distorted ClCs2Pb2 tetrahedra that share corners with four equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(3)Cs2Pb2 tetrahedra, corners with two equivalent Cl(4)Cs2Pb2 tetrahedra, corners with six equivalent Cl(1)Cs2Pb2 tetrahedra, edges with four equivalent Cl(2)Cs4Pb2 octahedra, and  an edgeedge with one Cl(1)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second Cl site, Cl(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(1) atoms to form ClCs4Pb2 octahedra that share corners with six equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(3)Cs2Pb2 tetrahedra, corners with two equivalent Cl(4)Cs2Pb2 tetrahedra, corners with four equivalent Cl(1)Cs2Pb2 tetrahedra, edges with four equivalent Cl(2)Cs4Pb2 octahedra, edges with two equivalent Cl(3)Cs2Pb2 tetrahedra, edges with two equivalent Cl(4)Cs2Pb2 tetrahedra, and edges with four equivalent Cl(1)Cs2Pb2 tetrahedra. The corner-sharing octahedra are not tilted. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted ClCs2Pb2 tetrahedra that share corners with four equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(3)Cs2Pb2 tetrahedra, corners with four equivalent Cl(1)Cs2Pb2 tetrahedra, corners with four equivalent Cl(4)Cs2Pb2 tetrahedra, edges with four equivalent Cl(2)Cs4Pb2 octahedra, and  an edgeedge with one Cl(4)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the fourth Cl site, Cl(4) is bonded to two equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted ClCs2Pb2 tetrahedra that share corners with four equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(4)Cs2Pb2 tetrahedra, corners with four equivalent Cl(1)Cs2Pb2 tetrahedra, corners with four equivalent Cl(3)Cs2Pb2 tetrahedra, edges with four equivalent Cl(2)Cs4Pb2 octahedra, and  an edgeedge with one Cl(3)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. is represented by the CIF file [CIF]
data_CsPbCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.755
_cell_length_b   11.137
_cell_length_c   7.876
_cell_angle_alpha   45.002
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.965
_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  0.500  0.493  0.500  1.0
  Cs  Cs1  1  0.500  0.994  0.500  1.0
  Pb  Pb2  1  0.000  0.993  0.000  1.0
  Pb  Pb3  1  0.000  0.493  1.000  1.0
  Cl  Cl4  1  0.000  0.184  0.118  1.0
  Cl  Cl5  1  0.500  0.492  0.001  1.0
  Cl  Cl6  1  0.500  0.993  0.999  1.0
  Cl  Cl7  1  0.000  0.301  0.500  1.0
  Cl  Cl8  1  0.000  0.683  0.500  1.0
  Cl  Cl9  1  0.000  0.802  0.882  1.0
[/CIF]
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The compound described by CsPbCl3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a distorted body-centered cubic geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. Pb(1) is bonded to one Cl(3), one Cl(4), two equivalent Cl(1), and two equivalent Cl(2) atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-27°. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(2) and two equivalent Pb(1) atoms to form distorted ClCs2Pb2 tetrahedra that share corners with four equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(3)Cs2Pb2 tetrahedra, corners with two equivalent Cl(4)Cs2Pb2 tetrahedra, corners with six equivalent Cl(1)Cs2Pb2 tetrahedra, edges with four equivalent Cl(2)Cs4Pb2 octahedra, and  an edgeedge with one Cl(1)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second Cl site, Cl(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(1) atoms to form ClCs4Pb2 octahedra that share corners with six equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(3)Cs2Pb2 tetrahedra, corners with two equivalent Cl(4)Cs2Pb2 tetrahedra, corners with four equivalent Cl(1)Cs2Pb2 tetrahedra, edges with four equivalent Cl(2)Cs4Pb2 octahedra, edges with two equivalent Cl(3)Cs2Pb2 tetrahedra, edges with two equivalent Cl(4)Cs2Pb2 tetrahedra, and edges with four equivalent Cl(1)Cs2Pb2 tetrahedra. The corner-sharing octahedra are not tilted. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted ClCs2Pb2 tetrahedra that share corners with four equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(3)Cs2Pb2 tetrahedra, corners with four equivalent Cl(1)Cs2Pb2 tetrahedra, corners with four equivalent Cl(4)Cs2Pb2 tetrahedra, edges with four equivalent Cl(2)Cs4Pb2 octahedra, and  an edgeedge with one Cl(4)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the fourth Cl site, Cl(4) is bonded to two equivalent Cs(1) and two equivalent Pb(1) atoms to form distorted ClCs2Pb2 tetrahedra that share corners with four equivalent Cl(2)Cs4Pb2 octahedra, corners with two equivalent Cl(4)Cs2Pb2 tetrahedra, corners with four equivalent Cl(1)Cs2Pb2 tetrahedra, corners with four equivalent Cl(3)Cs2Pb2 tetrahedra, edges with four equivalent Cl(2)Cs4Pb2 octahedra, and  an edgeedge with one Cl(3)Cs2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. is represented by the CIF file [CIF]
data_CsPbCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.755
_cell_length_b   11.137
_cell_length_c   7.876
_cell_angle_alpha   45.002
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.965
_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  0.500  0.493  0.500  1.0
  Cs  Cs1  1  0.500  0.994  0.500  1.0
  Pb  Pb2  1  0.000  0.993  0.000  1.0
  Pb  Pb3  1  0.000  0.493  1.000  1.0
  Cl  Cl4  1  0.000  0.184  0.118  1.0
  Cl  Cl5  1  0.500  0.492  0.001  1.0
  Cl  Cl6  1  0.500  0.993  0.999  1.0
  Cl  Cl7  1  0.000  0.301  0.500  1.0
  Cl  Cl8  1  0.000  0.683  0.500  1.0
  Cl  Cl9  1  0.000  0.802  0.882  1.0
[/CIF]
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