data_Cs_Pb_Cl_DMSO _audit_creation_date 2022-05-24 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 9.5262 _cell_length_b 14.1760 _cell_length_c 8.3379 _cell_angle_alpha 90.0077 _cell_angle_beta 114.5148 _cell_angle_gamma 89.9838 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb1 Pb 0.16419 0.89226 0.11741 1.00 Pb2 Pb 0.16401 0.60640 0.61724 1.00 Pb3 Pb -0.16298 0.10657 0.88312 1.00 Pb4 Pb -0.16360 0.39220 0.38301 1.00 Cs1 Cs 0.39490 0.89796 0.74847 1.00 Cs2 Cs 0.60624 0.10019 0.25150 1.00 Cs3 Cs 0.39452 0.60025 0.24805 1.00 Cs4 Cs 0.60613 0.39900 0.75184 1.00 O1 O 0.22926 0.49301 0.86527 1.00 O2 O -0.22683 0.99341 0.63504 1.00 O3 O -0.22897 0.50573 0.13536 1.00 O4 O 0.22774 0.00539 0.36557 1.00 S1 S 0.13443 0.09665 0.31706 1.00 S2 S 0.13554 0.40190 0.81698 1.00 S3 S -0.13456 0.59656 0.18355 1.00 S4 S -0.13295 0.90237 0.68345 1.00 Cl1 Cl 0.47158 0.62886 0.71348 1.00 Cl2 Cl 0.17734 0.43928 0.43756 1.00 Cl3 Cl -0.16569 0.24324 0.63216 1.00 Cl4 Cl -0.47066 0.12775 0.78698 1.00 Cl5 Cl -0.17630 0.93925 0.06242 1.00 Cl6 Cl 0.16607 0.74297 0.86841 1.00 Cl7 Cl -0.47106 0.37042 0.28722 1.00 Cl8 Cl -0.17628 0.55940 0.56306 1.00 Cl9 Cl 0.16582 0.75538 0.36763 1.00 Cl10 Cl 0.47193 0.87033 0.21394 1.00 Cl11 Cl 0.17813 0.05971 0.93862 1.00 Cl12 Cl -0.16591 0.25594 0.13146 1.00 C1 C 0.10415 0.37441 1.00797 1.00 C2 C -0.10152 0.87490 0.49246 1.00 C3 C -0.26630 0.80942 0.66113 1.00 C4 C 0.10209 0.12408 0.50748 1.00 C5 C -0.10314 0.62355 -0.00760 1.00 C6 C -0.26747 0.68983 0.16124 1.00 C7 C 0.26908 0.30898 0.83945 1.00 C8 C 0.26855 0.18930 0.34040 1.00 H1 H 0.21299 0.25715 0.34367 1.00 H2 H 0.37166 0.17767 0.46452 1.00 H3 H 0.04574 0.30568 0.98755 1.00 H4 H 0.02812 0.42826 1.02411 1.00 H5 H 0.21623 0.37358 0.12355 1.00 H7 H 0.21335 0.24126 0.84301 1.00 H8 H 0.37251 0.32041 0.96331 1.00 H9 H 0.29395 0.31151 0.72211 1.00 H10 H 0.29385 0.18657 0.22337 1.00 H11 H 0.21372 0.12408 0.62371 1.00 H12 H -0.04333 0.80610 0.51252 1.00 H13 H -0.02535 0.92867 0.47643 1.00 H14 H -0.21361 0.87427 0.37689 1.00 H15 H -0.21029 0.74170 0.65809 1.00 H16 H -0.36965 0.82070 0.53712 1.00 H17 H -0.29133 0.81221 0.77835 1.00 H18 H -0.04367 0.69190 0.01263 1.00 H19 H -0.02809 0.56909 -0.02394 1.00 H20 H -0.21532 0.62483 0.87697 1.00 H21 H -0.21134 0.75742 0.15785 1.00 H22 H -0.37098 0.67857 0.03739 1.00 H23 H -0.29235 0.68734 0.27858 1.00 H24 H 0.04475 0.19315 0.48766 1.00 H25 H 0.02484 0.07062 0.52218 1.00