data_global _chemical_name_mineral 'Jonesite' loop_ _publ_author_name 'Krivovichev S V' 'Armbruster T' _journal_name_full 'American Mineralogist' _journal_volume 89 _journal_year 2004 _journal_page_first 314 _journal_page_last 318 _publ_section_title ; The crystal structure of jonesite, Ba2(K,Na)[Ti2(Si5Al)O18(H2O)](H2O)n: A first example of titanosilicate with porous double layers ; _database_code_amcsd 0003405 _chemical_compound_source 'Benitoite mine, New Idria District, San Benito Co., California, USA' _chemical_formula_sum 'Ba4 K1.6 Na.4 Ti4 Si10 Al2 O41.02 H10.2' _cell_length_a 10.618 _cell_length_b 25.918 _cell_length_c 8.6945 _cell_angle_alpha 90 _cell_angle_beta 127.633 _cell_angle_gamma 90 _cell_volume 1894.873 _exptl_crystal_density_diffrn 3.179 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-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 Ba1 0.49799 0.51759 0.24430 1.00000 0.01207 Ba2 0.00154 0.47576 -0.24868 1.00000 0.01449 K1 0.28220 0.25000 -0.25100 0.70000 0.04900 Na1 0.28220 0.25000 -0.25100 0.30000 0.04900 K2 0.71460 0.25000 0.74720 0.50000 0.02700 Na2 0.71460 0.25000 0.74720 0.10000 0.02700 K3 0.78840 0.25000 0.72940 0.40000 0.14700 Ti1 0.26820 0.57478 -0.21230 1.00000 0.01210 Ti2 0.26040 0.43091 0.27520 1.00000 0.01280 Si1 0.87670 0.60395 0.48440 1.00000 0.01070 Si2 0.34690 0.38986 -0.02790 1.00000 0.01460 Si3 -0.12480 0.38956 -0.02890 1.00000 0.00850 Si4 0.63920 0.39499 0.51510 1.00000 0.01100 Si5 0.39780 0.31321 0.25220 0.39500 0.01270 Al5 0.39780 0.31321 0.25220 0.39500 0.01270 Si6 0.10750 0.31288 0.26180 0.39500 0.00820 Al6 0.10750 0.31288 0.26180 0.39500 0.00820 Si5A 0.60850 0.31150 0.25160 0.10500 0.01000 Al5A 0.60850 0.31150 0.25160 0.10500 0.01000 Si6A -0.11060 0.31300 0.22630 0.10500 0.01000 Al6A -0.11060 0.31300 0.22630 0.10500 0.01000 O1 0.03890 0.57080 0.58860 1.00000 0.01900 O2 0.70160 0.42750 0.41290 1.00000 0.01700 O3 0.19380 0.39240 -0.25840 1.00000 0.01850 O4 0.79710 0.38960 0.74230 1.00000 0.02100 O5 0.29280 0.42470 0.07670 1.00000 0.01400 O6 0.26390 0.33820 0.27540 0.75000 0.02040 Wat6 0.26390 0.33820 0.27540 0.25000 0.02040 Wat7 0.76840 0.33460 0.28530 0.79000 0.02800 O7A 0.73750 0.33500 0.21190 0.21000 0.01000 O8 0.57820 0.33770 0.42790 0.79000 0.00600 O8A 0.63260 0.33060 0.43960 0.21000 0.01000 O9 0.91230 0.66230 0.56680 1.00000 0.02600 O10 0.02650 0.42740 0.07670 1.00000 0.01630 O11 0.28740 0.50990 -0.17010 1.00000 0.02120 O12 0.50230 0.40840 0.00880 1.00000 0.02100 O13 -0.24660 0.40810 0.00790 1.00000 0.03300 O14 0.35210 0.32860 0.03570 0.79000 0.01800 O14A 0.43390 0.33490 0.05310 0.21000 0.01000 O15 -0.06030 0.32960 0.04290 0.79000 0.01100 O15A -0.09700 0.33520 0.06160 0.21000 0.01000 O16 0.49290 0.42390 0.48390 1.00000 0.02010 O17 0.75850 0.57390 0.51140 1.00000 0.02300 O18 0.25680 0.49700 0.27430 1.00000 0.02780 O19 0.40740 0.25000 0.27960 0.79000 0.01300 O19A 0.57270 0.25000 0.19930 0.21000 0.01000 O20 0.11470 0.25000 0.28680 0.79000 0.02300 O20A -0.09810 0.25000 0.26550 0.21000 0.01000 Wat21 0.49200 0.32470 -0.25700 0.72000 0.04300 Wat22 0.50110 0.25000 -0.24720 0.26000 0.04000 Wat23 0.62660 0.25000 0.04200 0.40000 0.04000 Wat24 0.95700 0.28200 0.70190 0.28000 0.04000 Wat25 0.72560 0.25000 -0.00680 0.36000 0.06600