The crystal structure described by CaPbI6 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one I(1), one I(10), one I(14), one I(23), one I(24), and one I(6) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one I(13), one I(17), one I(2), one I(20), one I(3), and one I(7) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one I(16), one I(17), one I(18), one I(2), one I(4), and one I(8) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one I(10), one I(11), one I(19), one I(22), one I(24), and one I(9) atom. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one I(18), one I(21), one I(23), one I(24), and one I(6) atom to form corner-sharing PbI5 square pyramids. In the second Pb site, Pb(2) is bonded to one I(2), one I(20), one I(3), one I(5), and one I(9) atom to form corner-sharing PbI5 square pyramids. In the third Pb site, Pb(3) is bonded to one I(12), one I(16), one I(17), one I(18), and one I(6) atom to form corner-sharing PbI5 square pyramids. In the fourth Pb site, Pb(4) is bonded to one I(10), one I(11), one I(15), one I(20), and one I(9) atom to form corner-sharing PbI5 square pyramids. There are twenty-four inequivalent I sites. In the first I site, I(1) is bonded in a distorted single-bond geometry to one Ca(1) and one I(14) atom. In the second I site, I(2) is bonded in a distorted L-shaped geometry to one Ca(2), one Ca(3), and one Pb(2) atom. In the third I site, I(3) is bonded in an L-shaped geometry to one Ca(2) and one Pb(2) atom. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Ca(3), one I(21), and one I(8) atom. In the fifth I site, I(5) is bonded in an L-shaped geometry to one Pb(2) and one I(22) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to one Ca(1), one Pb(1), and one Pb(3) atom. In the seventh I site, I(7) is bonded in a distorted single-bond geometry to one Ca(2) and one I(13) atom. In the eighth I site, I(8) is bonded in a distorted single-bond geometry to one Ca(3) and one I(4) atom. In the ninth I site, I(9) is bonded in a 3-coordinate geometry to one Ca(4), one Pb(2), and one Pb(4) atom. In the tenth I site, I(10) is bonded in a distorted L-shaped geometry to one Ca(1), one Ca(4), and one Pb(4) atom. In the eleventh I site, I(11) is bonded in an L-shaped geometry to one Ca(4) and one Pb(4) atom. In the twelfth I site, I(12) is bonded in an L-shaped geometry to one Pb(3) and one I(14) atom. In the thirteenth I site, I(13) is bonded in a 3-coordinate geometry to one Ca(2), one I(15), and one I(7) atom. In the fourteenth I site, I(14) is bonded in a 3-coordinate geometry to one Ca(1), one I(1), and one I(12) atom. In the fifteenth I site, I(15) is bonded in an L-shaped geometry to one Pb(4) and one I(13) atom. In the sixteenth I site, I(16) is bonded in an L-shaped geometry to one Ca(3) and one Pb(3) atom. In the seventeenth I site, I(17) is bonded in a distorted L-shaped geometry to one Ca(2), one Ca(3), and one Pb(3) atom. In the eighteenth I site, I(18) is bonded in a 3-coordinate geometry to one Ca(3), one Pb(1), and one Pb(3) atom. In the nineteenth I site, I(19) is bonded in a distorted single-bond geometry to one Ca(4) and one I(22) atom. In the twentieth I site, I(20) is bonded in a 3-coordinate geometry to one Ca(2), one Pb(2), and one Pb(4) atom. In the twenty-first I site, I(21) is bonded in an L-shaped geometry to one Pb(1) and one I(4) atom. In the twenty-second I site, I(22) is bonded in a 3-coordinate geometry to one Ca(4), one I(19), and one I(5) atom. In the twenty-third I site, I(23) is bonded in an L-shaped geometry to one Ca(1) and one Pb(1) atom. In the twenty-fourth I site, I(24) is bonded in a distorted L-shaped geometry to one Ca(1), one Ca(4), and one Pb(1) atom. is represented by the CIF card [CIF]
data_CaPbI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.698
_cell_length_b   14.714
_cell_length_c   11.795
_cell_angle_alpha   77.177
_cell_angle_beta   59.208
_cell_angle_gamma   43.542
_symmetry_Int_Tables_number   1
_cell_volume   1659.697
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.143  0.700  0.949  1.0
  Ca  Ca1  1  0.301  0.042  0.108  1.0
  Ca  Ca2  1  0.548  0.110  0.043  1.0
  Ca  Ca3  1  0.207  0.950  0.703  1.0
  Pb  Pb4  1  0.067  0.679  0.681  1.0
  Pb  Pb5  1  0.569  0.676  0.182  1.0
  Pb  Pb6  1  0.572  0.182  0.676  1.0
  Pb  Pb7  1  0.574  0.680  0.678  1.0
  I  I8  1  0.161  0.563  0.188  1.0
  I  I9  1  0.462  0.976  0.232  1.0
  I  I10  1  0.276  0.860  0.284  1.0
  I  I11  1  0.399  0.273  0.382  1.0
  I  I12  1  0.649  0.413  0.136  1.0
  I  I13  1  0.355  0.491  0.665  1.0
  I  I14  1  0.064  0.162  0.087  1.0
  I  I15  1  0.685  0.090  0.163  1.0
  I  I16  1  0.487  0.666  0.492  1.0
  I  I17  1  0.273  0.789  0.922  1.0
  I  I18  1  0.390  0.972  0.671  1.0
  I  I19  1  0.800  0.138  0.414  1.0
  I  I20  1  0.948  0.380  0.271  1.0
  I  I21  1  0.978  0.850  0.304  1.0
  I  I22  1  0.838  0.600  0.450  1.0
  I  I23  1  0.577  0.286  0.860  1.0
  I  I24  1  0.328  0.234  0.977  1.0
  I  I25  1  0.758  0.895  0.763  1.0
  I  I26  1  0.090  0.186  0.562  1.0
  I  I27  1  0.585  0.761  0.894  1.0
  I  I28  1  0.110  0.451  0.604  1.0
  I  I29  1  0.871  0.303  0.848  1.0
  I  I30  1  0.965  0.673  0.974  1.0
  I  I31  1  0.016  0.922  0.791  1.0
[/CIF]
.
The crystal structure described by CaPbI6 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one I(1), one I(10), one I(14), one I(23), one I(24), and one I(6) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one I(13), one I(17), one I(2), one I(20), one I(3), and one I(7) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one I(16), one I(17), one I(18), one I(2), one I(4), and one I(8) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one I(10), one I(11), one I(19), one I(22), one I(24), and one I(9) atom. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one I(18), one I(21), one I(23), one I(24), and one I(6) atom to form corner-sharing PbI5 square pyramids. In the second Pb site, Pb(2) is bonded to one I(2), one I(20), one I(3), one I(5), and one I(9) atom to form corner-sharing PbI5 square pyramids. In the third Pb site, Pb(3) is bonded to one I(12), one I(16), one I(17), one I(18), and one I(6) atom to form corner-sharing PbI5 square pyramids. In the fourth Pb site, Pb(4) is bonded to one I(10), one I(11), one I(15), one I(20), and one I(9) atom to form corner-sharing PbI5 square pyramids. There are twenty-four inequivalent I sites. In the first I site, I(1) is bonded in a distorted single-bond geometry to one Ca(1) and one I(14) atom. In the second I site, I(2) is bonded in a distorted L-shaped geometry to one Ca(2), one Ca(3), and one Pb(2) atom. In the third I site, I(3) is bonded in an L-shaped geometry to one Ca(2) and one Pb(2) atom. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Ca(3), one I(21), and one I(8) atom. In the fifth I site, I(5) is bonded in an L-shaped geometry to one Pb(2) and one I(22) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to one Ca(1), one Pb(1), and one Pb(3) atom. In the seventh I site, I(7) is bonded in a distorted single-bond geometry to one Ca(2) and one I(13) atom. In the eighth I site, I(8) is bonded in a distorted single-bond geometry to one Ca(3) and one I(4) atom. In the ninth I site, I(9) is bonded in a 3-coordinate geometry to one Ca(4), one Pb(2), and one Pb(4) atom. In the tenth I site, I(10) is bonded in a distorted L-shaped geometry to one Ca(1), one Ca(4), and one Pb(4) atom. In the eleventh I site, I(11) is bonded in an L-shaped geometry to one Ca(4) and one Pb(4) atom. In the twelfth I site, I(12) is bonded in an L-shaped geometry to one Pb(3) and one I(14) atom. In the thirteenth I site, I(13) is bonded in a 3-coordinate geometry to one Ca(2), one I(15), and one I(7) atom. In the fourteenth I site, I(14) is bonded in a 3-coordinate geometry to one Ca(1), one I(1), and one I(12) atom. In the fifteenth I site, I(15) is bonded in an L-shaped geometry to one Pb(4) and one I(13) atom. In the sixteenth I site, I(16) is bonded in an L-shaped geometry to one Ca(3) and one Pb(3) atom. In the seventeenth I site, I(17) is bonded in a distorted L-shaped geometry to one Ca(2), one Ca(3), and one Pb(3) atom. In the eighteenth I site, I(18) is bonded in a 3-coordinate geometry to one Ca(3), one Pb(1), and one Pb(3) atom. In the nineteenth I site, I(19) is bonded in a distorted single-bond geometry to one Ca(4) and one I(22) atom. In the twentieth I site, I(20) is bonded in a 3-coordinate geometry to one Ca(2), one Pb(2), and one Pb(4) atom. In the twenty-first I site, I(21) is bonded in an L-shaped geometry to one Pb(1) and one I(4) atom. In the twenty-second I site, I(22) is bonded in a 3-coordinate geometry to one Ca(4), one I(19), and one I(5) atom. In the twenty-third I site, I(23) is bonded in an L-shaped geometry to one Ca(1) and one Pb(1) atom. In the twenty-fourth I site, I(24) is bonded in a distorted L-shaped geometry to one Ca(1), one Ca(4), and one Pb(1) atom. is represented by the CIF card [CIF]
data_CaPbI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.698
_cell_length_b   14.714
_cell_length_c   11.795
_cell_angle_alpha   77.177
_cell_angle_beta   59.208
_cell_angle_gamma   43.542
_symmetry_Int_Tables_number   1
_cell_volume   1659.697
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.143  0.700  0.949  1.0
  Ca  Ca1  1  0.301  0.042  0.108  1.0
  Ca  Ca2  1  0.548  0.110  0.043  1.0
  Ca  Ca3  1  0.207  0.950  0.703  1.0
  Pb  Pb4  1  0.067  0.679  0.681  1.0
  Pb  Pb5  1  0.569  0.676  0.182  1.0
  Pb  Pb6  1  0.572  0.182  0.676  1.0
  Pb  Pb7  1  0.574  0.680  0.678  1.0
  I  I8  1  0.161  0.563  0.188  1.0
  I  I9  1  0.462  0.976  0.232  1.0
  I  I10  1  0.276  0.860  0.284  1.0
  I  I11  1  0.399  0.273  0.382  1.0
  I  I12  1  0.649  0.413  0.136  1.0
  I  I13  1  0.355  0.491  0.665  1.0
  I  I14  1  0.064  0.162  0.087  1.0
  I  I15  1  0.685  0.090  0.163  1.0
  I  I16  1  0.487  0.666  0.492  1.0
  I  I17  1  0.273  0.789  0.922  1.0
  I  I18  1  0.390  0.972  0.671  1.0
  I  I19  1  0.800  0.138  0.414  1.0
  I  I20  1  0.948  0.380  0.271  1.0
  I  I21  1  0.978  0.850  0.304  1.0
  I  I22  1  0.838  0.600  0.450  1.0
  I  I23  1  0.577  0.286  0.860  1.0
  I  I24  1  0.328  0.234  0.977  1.0
  I  I25  1  0.758  0.895  0.763  1.0
  I  I26  1  0.090  0.186  0.562  1.0
  I  I27  1  0.585  0.761  0.894  1.0
  I  I28  1  0.110  0.451  0.604  1.0
  I  I29  1  0.871  0.303  0.848  1.0
  I  I30  1  0.965  0.673  0.974  1.0
  I  I31  1  0.016  0.922  0.791  1.0
[/CIF]
.