data_CsPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.35
_cell_length_b   13.35
_cell_length_c   13.35
_cell_angle_alpha   124.85
_cell_angle_beta   124.85
_cell_angle_gamma   81.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPb
_chemical_formula_sum   'Cs16 Pb16'
_cell_volume   1541.6
_cell_formula_units_Z   16
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  0.09  0.76  0.61  1.0
  Cs  Cs1  1  0.09  0.42  0.52  1.0
  Cs  Cs2  1  0.27  0.76  0.52  1.0
  Cs  Cs3  1  0.91  0.42  0.61  1.0
  Cs  Cs4  1  0.54  0.46  0.14  1.0
  Cs  Cs5  1  0.46  0.54  0.14  1.0
  Cs  Cs6  1  0.46  0.46  0.05  1.0
  Cs  Cs7  1  0.72  0.72  0.95  1.0
  Cs  Cs8  1  0.94  0.09  0.48  1.0
  Cs  Cs9  1  0.76  0.09  0.48  1.0
  Cs  Cs10  1  0.24  0.09  0.57  1.0
  Cs  Cs11  1  0.42  0.09  0.57  1.0
  Cs  Cs12  1  0.46  0.64  0.0  1.0
  Cs  Cs13  1  0.72  0.54  0.09  1.0
  Cs  Cs14  1  0.72  0.46  0.0  1.0
  Cs  Cs15  1  0.46  0.72  0.09  1.0
  Pb  Pb16  1  0.78  0.53  0.92  1.0
  Pb  Pb17  1  0.22  0.83  0.92  1.0
  Pb  Pb18  1  0.4  0.35  0.92  1.0
  Pb  Pb19  1  0.96  0.65  0.92  1.0
  Pb  Pb20  1  0.65  0.96  0.17  1.0
  Pb  Pb21  1  0.35  0.4  0.17  1.0
  Pb  Pb22  1  0.53  0.78  0.17  1.0
  Pb  Pb23  1  0.83  0.22  0.17  1.0
  Pb  Pb24  1  0.35  0.78  0.97  1.0
  Pb  Pb25  1  0.83  0.4  0.88  1.0
  Pb  Pb26  1  0.01  0.78  0.88  1.0
  Pb  Pb27  1  0.17  0.4  0.97  1.0
  Pb  Pb28  1  0.22  0.35  0.21  1.0
  Pb  Pb29  1  0.96  0.83  0.12  1.0
  Pb  Pb30  1  0.78  0.35  0.12  1.0
  Pb  Pb31  1  0.4  0.83  0.21  1.0

data_CsPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   12.36
_cell_length_b   12.36
_cell_length_c   13.35
_cell_angle_alpha   117.57
_cell_angle_beta   117.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPb
_chemical_formula_sum   'Cs16 Pb16'
_cell_volume   1541.6
_cell_formula_units_Z   16
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  0.1  0.43  0.01  1.0
  Cs  Cs1  1  0.2  0.7  0.29  1.0
  Cs  Cs2  1  0.23  0.23  0.51  1.0
  Cs  Cs3  1  0.36  0.54  0.91  1.0
  Cs  Cs4  1  0.37  0.64  0.91  1.0
  Cs  Cs5  1  0.39  0.54  0.45  1.0
  Cs  Cs6  1  0.39  0.72  0.63  1.0
  Cs  Cs7  1  0.48  0.15  0.06  1.0
  Cs  Cs8  1  0.48  0.33  0.24  1.0
  Cs  Cs9  1  0.54  0.28  0.82  1.0
  Cs  Cs10  1  0.55  0.37  0.82  1.0
  Cs  Cs11  1  0.59  0.59  0.13  1.0
  Cs  Cs12  1  0.59  0.68  0.14  1.0
  Cs  Cs13  1  0.68  0.59  0.14  1.0
  Cs  Cs14  1  0.76  0.25  0.49  1.0
  Cs  Cs15  1  0.85  0.52  0.76  1.0
  Pb  Pb16  1  0.1  0.71  0.88  1.0
  Pb  Pb17  1  0.1  0.87  0.09  1.0
  Pb  Pb18  1  0.19  0.62  0.84  1.0
  Pb  Pb19  1  0.21  0.52  0.56  1.0
  Pb  Pb20  1  0.28  0.96  0.31  1.0
  Pb  Pb21  1  0.29  0.16  0.33  1.0
  Pb  Pb22  1  0.39  0.82  0.99  1.0
  Pb  Pb23  1  0.39  0.64  0.85  1.0
  Pb  Pb24  1  0.39  0.14  0.61  1.0
  Pb  Pb25  1  0.48  0.05  0.65  1.0
  Pb  Pb26  1  0.57  0.8  0.4  1.0
  Pb  Pb27  1  0.57  0.53  0.17  1.0
  Pb  Pb28  1  0.77  0.82  0.42  1.0
  Pb  Pb29  1  0.77  0.34  0.99  1.0
  Pb  Pb30  1  0.86  1.0  0.64  1.0
  Pb  Pb31  1  0.95  0.34  0.12  1.0

Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb
CsPb crystallizes in the triclinic P1 space group. There are sixteen inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted single-bond geometry to one Cs(3), one Pb(11), and one Pb(2) atom. The Cs(1)-Cs(3) bond length is 3.26 Å. The Cs(1)-Pb(11) bond length is 4.10 Å. The Cs(1)-Pb(2) bond length is 2.98 Å. In the second Cs site, Cs(2) is bonded in a distorted single-bond geometry to one Pb(8) atom. The Cs(2)-Pb(8) bond length is 3.33 Å. In the third Cs site, Cs(3) is bonded in a 2-coordinate geometry to one Cs(1) and one Pb(13) atom. The Cs(3)-Pb(13) bond length is 4.40 Å. In the fourth Cs site, Cs(4) is bonded in a distorted single-bond geometry to one Cs(9), one Pb(11), one Pb(12), and one Pb(4) atom. The Cs(4)-Cs(9) bond length is 3.74 Å. The Cs(4)-Pb(11) bond length is 3.82 Å. The Cs(4)-Pb(12) bond length is 4.13 Å. The Cs(4)-Pb(4) bond length is 3.13 Å. In the fifth Cs site, Cs(5) is bonded in a distorted single-bond geometry to one Cs(7) and one Pb(6) atom. The Cs(5)-Cs(7) bond length is 1.11 Å. The Cs(5)-Pb(6) bond length is 3.07 Å. In the sixth Cs site, Cs(6) is bonded in a distorted single-bond geometry to one Cs(7), one Pb(12), and one Pb(6) atom. The Cs(6)-Cs(7) bond length is 1.11 Å. The Cs(6)-Pb(12) bond length is 3.25 Å. The Cs(6)-Pb(6) bond length is 2.86 Å. In the seventh Cs site, Cs(7) is bonded in a distorted single-bond geometry to one Cs(5), one Cs(6), and one Pb(3) atom. The Cs(7)-Pb(3) bond length is 1.21 Å. In the eighth Cs site, Cs(8) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(14), and one Pb(5) atom. The Cs(8)-Pb(1) bond length is 2.43 Å. The Cs(8)-Pb(14) bond length is 2.56 Å. The Cs(8)-Pb(5) bond length is 3.36 Å. In the ninth Cs site, Cs(9) is bonded in a 6-coordinate geometry to one Cs(10), one Cs(11), one Cs(4), one Pb(12), one Pb(14), and one Pb(5) atom. The Cs(9)-Cs(10) bond length is 2.40 Å. The Cs(9)-Cs(11) bond length is 3.44 Å. The Cs(9)-Pb(12) bond length is 4.38 Å. The Cs(9)-Pb(14) bond length is 4.13 Å. The Cs(9)-Pb(5) bond length is 3.26 Å. In the tenth Cs site, Cs(10) is bonded in a 4-coordinate geometry to one Cs(9), one Pb(10), one Pb(5), and one Pb(7) atom. The Cs(10)-Pb(10) bond length is 4.10 Å. The Cs(10)-Pb(5) bond length is 2.79 Å. The Cs(10)-Pb(7) bond length is 3.62 Å. In the eleventh Cs site, Cs(11) is bonded in a 3-coordinate geometry to one Cs(12), one Cs(9), one Pb(14), and one Pb(3) atom. The Cs(11)-Cs(12) bond length is 2.40 Å. The Cs(11)-Pb(14) bond length is 4.02 Å. The Cs(11)-Pb(3) bond length is 3.30 Å. In the twelfth Cs site, Cs(12) is bonded in a 2-coordinate geometry to one Cs(11) and one Pb(16) atom. The Cs(12)-Pb(16) bond length is 3.82 Å. In the thirteenth Cs site, Cs(13) is bonded in a distorted single-bond geometry to one Cs(16) atom. The Cs(13)-Cs(16) bond length is 1.11 Å. In the fourteenth Cs site, Cs(14) is bonded in a distorted single-bond geometry to one Cs(15) atom. The Cs(14)-Cs(15) bond length is 1.11 Å. In the fifteenth Cs site, Cs(15) is bonded in a 4-coordinate geometry to one Cs(14), one Pb(1), one Pb(10), and one Pb(15) atom. The Cs(15)-Pb(1) bond length is 2.23 Å. The Cs(15)-Pb(10) bond length is 2.45 Å. The Cs(15)-Pb(15) bond length is 2.45 Å. In the sixteenth Cs site, Cs(16) is bonded in a single-bond geometry to one Cs(13), one Pb(16), one Pb(7), and one Pb(9) atom. The Cs(16)-Pb(16) bond length is 1.93 Å. The Cs(16)-Pb(7) bond length is 0.90 Å. The Cs(16)-Pb(9) bond length is 1.93 Å. There are sixteen inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to one Cs(15), one Cs(8), and one Pb(10) atom. The Pb(1)-Pb(10) bond length is 1.67 Å. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one Cs(1), one Pb(11), and one Pb(9) atom. The Pb(2)-Pb(11) bond length is 2.61 Å. The Pb(2)-Pb(9) bond length is 1.67 Å. In the third Pb site, Pb(3) is bonded in a single-bond geometry to one Cs(11) and one Cs(7) atom. In the fourth Pb site, Pb(4) is bonded in a 1-coordinate geometry to one Cs(4) and one Pb(11) atom. The Pb(4)-Pb(11) bond length is 2.43 Å. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to one Cs(10), one Cs(8), and one Cs(9) atom. In the sixth Pb site, Pb(6) is bonded in a 4-coordinate geometry to one Cs(5), one Cs(6), one Pb(12), and one Pb(13) atom. The Pb(6)-Pb(12) bond length is 2.35 Å. The Pb(6)-Pb(13) bond length is 2.43 Å. In the seventh Pb site, Pb(7) is bonded in a single-bond geometry to one Cs(10) and one Cs(16) atom. In the eighth Pb site, Pb(8) is bonded in a 2-coordinate geometry to one Cs(2) and one Pb(15) atom. The Pb(8)-Pb(15) bond length is 2.11 Å. In the ninth Pb site, Pb(9) is bonded in a distorted single-bond geometry to one Cs(16) and one Pb(2) atom. In the tenth Pb site, Pb(10) is bonded in a 3-coordinate geometry to one Cs(10), one Cs(15), and one Pb(1) atom. In the eleventh Pb site, Pb(11) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(4), one Pb(14), one Pb(2), and one Pb(4) atom. The Pb(11)-Pb(14) bond length is 3.36 Å. In the twelfth Pb site, Pb(12) is bonded in a 4-coordinate geometry to one Cs(4), one Cs(6), one Cs(9), and one Pb(6) atom. In the thirteenth Pb site, Pb(13) is bonded in a distorted L-shaped geometry to one Cs(3) and one Pb(6) atom. In the fourteenth Pb site, Pb(14) is bonded in a distorted single-bond geometry to one Cs(11), one Cs(8), one Cs(9), and one Pb(11) atom. In the fifteenth Pb site, Pb(15) is bonded in a 1-coordinate geometry to one Cs(15) and one Pb(8) atom. In the sixteenth Pb site, Pb(16) is bonded in a distorted single-bond geometry to one Cs(12) and one Cs(16) atom.