data_global _chemical_name_mineral 'Kaolinite' loop_ _publ_author_name 'Lee S' 'Xu H' _journal_name_full 'Minerals' _journal_volume 10 _journal_year 2020 _journal_page_first _journal_page_last 124 _publ_section_title ; Using complementary methods of synchrotron radiation powder diffraction and pair distribution functions to refine crystal structures with high quality parameters - A review Note: X-ray data, chemistry data provided by author ; _database_code_amcsd 0020861 _chemical_compound_source 'Murfreesboro, Arkansas, USA' _chemical_formula_sum 'Al1.992 Fe.016 Mg.008 Ca.012 Si1.956 Ti.018 O9 H4' _cell_length_a 5.1546 _cell_length_b 8.9425 _cell_length_c 7.4033 _cell_angle_alpha 91.704 _cell_angle_beta 104.735 _cell_angle_gamma 89.852 _cell_volume 329.882 _exptl_crystal_density_diffrn 2.609 _symmetry_space_group_name_H-M 'C 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Al1 0.29840 0.49550 0.47530 0.99600 0.01564 Fe1 0.29840 0.49550 0.47530 0.00800 0.01564 Mg1 0.29840 0.49550 0.47530 0.00400 0.01564 Ca1 0.29840 0.49550 0.47530 0.00600 0.01564 Al2 0.79310 0.33090 0.47350 0.99600 0.01780 Fe2 0.79310 0.33090 0.47350 0.00800 0.01780 Mg2 0.79310 0.33090 0.47350 0.00400 0.01780 Ca2 0.79310 0.33090 0.47350 0.00600 0.01780 Si1 0.99510 0.33810 0.09240 0.97800 0.01374 Ti1 0.99510 0.33810 0.09240 0.00900 0.01374 Si2 0.51060 0.16720 0.09440 0.97800 0.01547 Ti2 0.51060 0.16720 0.09440 0.00900 0.01547 O1 0.04990 0.35310 0.31720 1.00000 0.01472 O2 0.12110 0.66160 0.31830 1.00000 0.01540 O3 0.00000 0.50000 0.00000 1.00000 0.02007 O4 0.20910 0.23110 0.02540 1.00000 0.02095 O5 0.20410 0.76390 0.00120 1.00000 0.01684 O-H1 0.04970 0.96890 0.32490 1.00000 0.02507 O-H2 0.95980 0.16490 0.60610 1.00000 0.02345 O-H3 0.03750 0.47410 0.60520 1.00000 0.03295 O-H4 0.03660 0.85690 0.60770 1.00000 0.02194 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Al1 0.01610 0.01450 0.01570 0.00060 0.00310 -0.00110 Fe1 0.01610 0.01450 0.01570 0.00060 0.00310 -0.00110 Mg1 0.01610 0.01450 0.01570 0.00060 0.00310 -0.00110 Ca1 0.01610 0.01450 0.01570 0.00060 0.00310 -0.00110 Al2 0.01710 0.01680 0.01810 0.00010 0.00210 -0.00120 Fe2 0.01710 0.01680 0.01810 0.00010 0.00210 -0.00120 Mg2 0.01710 0.01680 0.01810 0.00010 0.00210 -0.00120 Ca2 0.01710 0.01680 0.01810 0.00010 0.00210 -0.00120 Si1 0.01410 0.01550 0.01200 -0.00150 0.00420 -0.00110 Ti1 0.01410 0.01550 0.01200 -0.00150 0.00420 -0.00110 Si2 0.01130 0.01580 0.01940 -0.00120 0.00420 -0.00080 Ti2 0.01130 0.01580 0.01940 -0.00120 0.00420 -0.00080 O1 0.01410 0.01430 0.01520 -0.00470 0.00330 -0.00530 O2 0.01460 0.01430 0.01580 -0.00280 0.00120 -0.00080 O3 0.01870 0.01940 0.02170 0.00050 0.00450 -0.00020 O4 0.01870 0.02210 0.02050 0.00250 0.00240 -0.00150 O5 0.01610 0.01770 0.01650 -0.00440 0.00340 0.00330 O-H1 0.02490 0.02290 0.02730 0.00650 0.00610 0.00450 O-H2 0.02550 0.01980 0.02020 0.00050 -0.00310 0.00040 O-H3 0.03060 0.03800 0.02890 -0.00360 0.00580 -0.00570 O-H4 0.02050 0.02850 0.01760 0.00320 0.00590 0.00450