data_global _chemical_name_mineral 'Thornasite' loop_ _publ_author_name 'Li Y' 'Krivovichev S V' 'Burns P C' _journal_name_full 'American Mineralogist' _journal_volume 85 _journal_year 2000 _journal_page_first 1521 _journal_page_last 1525 _publ_section_title ; The crystal structure of thornasite: A novel interrupted silicate framework ; _database_code_amcsd 0002591 _chemical_formula_sum 'Th3 Si32 Na12 O94 H36' _cell_length_a 29.124 _cell_length_b 29.124 _cell_length_c 17.2602 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 12678.810 _exptl_crystal_density_diffrn 2.680 _symmetry_space_group_name_H-M 'R -3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' 'y,x,1/2-z' '2/3+y,1/3+x,5/6-z' '1/3+y,2/3+x,1/6-z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-x,-x+y,1/2-z' '2/3-x,1/3-x+y,5/6-z' '1/3-x,2/3-x+y,1/6-z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' 'x-y,-y,1/2-z' '2/3+x-y,1/3-y,5/6-z' '1/3+x-y,2/3-y,1/6-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Th 0.15425 0.82091 0.08333 Si1 0.16840 0.90080 -0.08610 Si2 0.06410 0.80730 -0.06890 Si3 0.15950 0.94990 0.05980 Si4 0.09910 0.72890 -0.09290 Si5 0.06450 0.96630 0.05120 Si6 0.00000 0.00000 0.34150 Na1 0.14860 0.89540 0.24130 Na2 0.02870 0.82370 0.11840 O1 0.19250 0.87130 -0.03900 O2 0.16290 0.90540 0.10740 O3 0.13620 0.75480 -0.01950 O4 0.07690 0.81090 0.02040 O5 0.00820 0.80330 -0.08850 O6 0.05870 0.66667 -0.08333 O7 0.06280 0.75630 -0.10990 O8 0.10860 0.85920 -0.11500 O9 0.16580 0.94650 -0.03460 O10 0.19980 0.93130 -0.16280 O11 0.10330 0.94660 0.07620 O12 0.09600 0.01590 -0.00670 O13 0.00000 0.00000 0.25000 O14 0.04320 0.98220 0.12540 Wat15 0.23230 0.00000 0.25000 Wat16 0.09980 0.94220 0.26680 Wat17 0.00000 0.89100 0.25000 Wat18 0.30720 0.04210 0.34080 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 Th 0.01700 0.01700 0.01400 0.00900 -0.00100 0.00100 Si1 0.01600 0.02000 0.01200 0.00700 0.00100 0.00500 Si2 0.01400 0.01900 0.01700 0.00800 -0.00200 -0.00100 Si3 0.01600 0.01300 0.01700 0.00700 0.00000 0.00200 Si4 0.01700 0.01200 0.01300 0.00600 -0.00100 0.00100 Si5 0.03600 0.03900 0.06000 0.02200 0.00000 -0.00300 Si6 0.03900 0.03900 0.07900 0.02000 0.00000 0.00000 Na1 0.11400 0.07600 0.03000 0.06500 0.00800 0.00300 Na2 0.06000 0.14100 0.05300 0.05900 -0.00400 0.00900 O1 0.02700 0.02800 0.01900 0.01700 0.00700 0.01000 O2 0.04500 0.01600 0.01700 0.01700 -0.00400 0.00000 O3 0.03100 0.02500 0.02300 0.01600 -0.01600 -0.00800 O4 0.01900 0.03800 0.01500 0.01600 -0.00200 -0.00400 O5 0.01800 0.05400 0.01700 0.01900 0.00100 -0.00100 O6 0.02200 0.01100 0.04100 0.00600 0.00600 0.01100 O7 0.02900 0.02100 0.02200 0.01700 -0.00700 -0.00500 O8 0.01700 0.01900 0.02400 0.00300 -0.00400 0.00500 O9 0.03000 0.01700 0.01500 0.01000 -0.00100 0.00100 O10 0.02900 0.04000 0.01800 0.01800 0.01300 0.01700 O11 0.02800 0.06500 0.04600 0.03400 0.00200 0.01000 O12 0.06600 0.04900 0.08900 0.02200 0.00800 0.02300 O14 0.05300 0.08300 0.08400 0.04300 0.01100 -0.00900 Wat15 0.21000 0.21000 0.04000 0.10700 0.01200 0.02300 Wat16 0.21000 0.17000 0.13000 0.09000 -0.02500 0.02900 Wat17 0.37000 0.37000 0.38000 0.18700 -0.00300 -0.00200 Wat18 0.15500 0.08000 0.12100 0.05100 0.05800 -0.00900