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: Neutron data, chemistry data provided by author ; _database_code_amcsd 0020862 _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 5.1528 _cell_length_b 8.9415 _cell_length_c 7.3985 _cell_angle_alpha 91.715 _cell_angle_beta 104.756 _cell_angle_gamma 89.866 _cell_volume 329.482 _exptl_crystal_density_diffrn 2.612 _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 0.29880 0.49590 0.47470 0.99600 0.01284 Fe1 0.29880 0.49590 0.47470 0.00800 0.01284 Mg1 0.29880 0.49590 0.47470 0.00400 0.01284 Ca1 0.29880 0.49590 0.47470 0.00600 0.01284 Al2 0.79340 0.32990 0.47210 0.99600 0.01367 Fe2 0.79340 0.32990 0.47210 0.00800 0.01367 Mg2 0.79340 0.32990 0.47210 0.00400 0.01367 Ca2 0.79340 0.32990 0.47210 0.00600 0.01367 Si1 0.99350 0.33870 0.09120 0.97800 0.01184 Ti1 0.99350 0.33870 0.09120 0.00900 0.01184 Si2 0.50950 0.16680 0.09310 0.97800 0.01259 Ti2 0.50950 0.16680 0.09310 0.00900 0.01259 O1 0.05010 0.35190 0.31650 1.00000 0.01478 O2 0.12040 0.66100 0.31720 1.00000 0.01822 O3 0.00000 0.50000 0.00000 1.00000 0.02396 O4 0.20780 0.23080 0.02610 1.00000 0.02222 O5 0.20210 0.76410 0.00060 1.00000 0.02083 O-H1 0.05020 0.96880 0.32660 1.00000 0.02238 O-H2 0.95930 0.16550 0.60550 1.00000 0.02222 O-H3 0.03720 0.47290 0.60450 1.00000 0.02472 O-H4 0.03710 0.85610 0.60920 1.00000 0.02459 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 0.01270 0.01350 0.01220 -0.00090 0.00300 0.00010 Fe1 0.01270 0.01350 0.01220 -0.00090 0.00300 0.00010 Mg1 0.01270 0.01350 0.01220 -0.00090 0.00300 0.00010 Ca1 0.01270 0.01350 0.01220 -0.00090 0.00300 0.00010 Al2 0.01260 0.01450 0.01330 -0.00030 0.00220 0.00010 Fe2 0.01260 0.01450 0.01330 -0.00030 0.00220 0.00010 Mg2 0.01260 0.01450 0.01330 -0.00030 0.00220 0.00010 Ca2 0.01260 0.01450 0.01330 -0.00030 0.00220 0.00010 Si1 0.01150 0.01290 0.01100 -0.00060 0.00280 -0.00090 Ti1 0.01150 0.01290 0.01100 -0.00060 0.00280 -0.00090 Si2 0.01180 0.01320 0.01260 -0.00030 0.00290 -0.00040 Ti2 0.01180 0.01320 0.01260 -0.00030 0.00290 -0.00040 O1 0.01350 0.01880 0.01160 -0.00310 0.00270 -0.00260 O2 0.01910 0.02050 0.01330 -0.00030 0.00090 0.00070 O3 0.02940 0.02040 0.02080 -0.00030 0.00410 0.00010 O4 0.01420 0.02780 0.02400 0.00520 0.00410 -0.00270 O5 0.01570 0.02760 0.01920 -0.00460 0.00440 0.00080 O-H1 0.01890 0.02140 0.02660 0.00420 0.00500 0.00440 O-H2 0.02350 0.01880 0.02010 0.00040 -0.00220 0.00020 O-H3 0.02570 0.02770 0.02110 -0.00710 0.00720 -0.00550 O-H4 0.02490 0.03030 0.01940 0.00550 0.00680 0.00430