data_global _chemical_name_mineral 'Heulandite-Sr' loop_ _publ_author_name 'Dobelin N' 'Armbruster T' _journal_name_full 'American Mineralogist' _journal_volume 88 _journal_year 2003 _journal_page_first 527 _journal_page_last 533 _publ_section_title ; Stepwise dehydration of Sr-exchanged heulandite: A single-crystal X-ray study Note: dehydrated at 100 deg C, measured at -170 deg C ; _database_code_amcsd 0002992 _chemical_formula_sum 'Sr2.094 (Si13.5 Al4.5) O48.49 H24.98' _cell_length_a 17.698 _cell_length_b 17.970 _cell_length_c 7.426 _cell_angle_alpha 90 _cell_angle_beta 116.653 _cell_angle_gamma 90 _cell_volume 2110.757 _exptl_crystal_density_diffrn 2.337 _symmetry_space_group_name_H-M 'C 1 m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '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 Sr1 0.14980 0.00000 0.68000 0.75200 0.02976 Sr2 0.85380 0.00000 0.34260 0.44200 0.04053 Sr3 0.46650 0.00000 0.81300 0.73000 0.01874 Sr4 0.47900 0.00000 0.75300 0.17000 0.02913 Si1 0.82230 0.82890 0.91280 0.75000 0.01393 Al1 0.82230 0.82890 0.91280 0.25000 0.01393 Si1* 0.17960 0.16920 0.09910 0.75000 0.01418 Al1* 0.17960 0.16920 0.09910 0.25000 0.01418 Si2 0.71370 0.90990 0.50810 0.75000 0.01646 Al2 0.71370 0.90990 0.50810 0.25000 0.01646 Si2* 0.28920 0.09040 0.50620 0.75000 0.01343 Al2* 0.28920 0.09040 0.50620 0.25000 0.01343 Si3 0.70640 0.69029 0.71930 0.75000 0.01343 Al3 0.70640 0.69029 0.71930 0.25000 0.01343 Si3* 0.29110 0.30864 0.28500 0.75000 0.01368 Al3* 0.29110 0.30864 0.28500 0.25000 0.01368 Si4 0.93600 0.70120 0.59220 0.75000 0.01418 Al4 0.93600 0.70120 0.59220 0.25000 0.01418 Si4* 0.06480 0.30050 0.41360 0.75000 0.01431 Al4* 0.06480 0.30050 0.41360 0.25000 0.01431 Si5 0.00220 0.78541 0.00660 0.75000 0.01494 Al5 0.00220 0.78541 0.00660 0.25000 0.01494 O1 0.70380 0.00000 0.47000 1.00000 0.03420 O1* 0.30670 0.00000 0.54800 1.00000 0.02406 O2 0.76710 0.87660 0.39100 1.00000 0.03800 O2* 0.22890 0.11840 0.61350 1.00000 0.02166 O3 0.81830 0.84600 0.12260 1.00000 0.02913 O3* 0.17880 0.15050 0.88120 1.00000 0.02546 O4 0.76560 0.89240 0.75370 1.00000 0.03293 O4* 0.24260 0.10960 0.25920 1.00000 0.01925 O5 0.99820 0.67390 0.49400 1.00000 0.03724 O6 0.91940 0.83780 0.94910 1.00000 0.02520 O6* 0.08370 0.15920 0.07830 1.00000 0.01735 O7 0.62440 0.73410 0.54820 1.00000 0.03546 O7* 0.36930 0.26350 0.45170 1.00000 0.03926 O8 0.99540 0.73680 0.81540 1.00000 0.02710 O8* 0.01150 0.27270 0.18350 1.00000 0.03014 O9 0.78910 0.74520 0.83280 1.00000 0.02318 O9* 0.20990 0.25470 0.17000 1.00000 0.02140 O10 0.88730 0.62750 0.61510 1.00000 0.02001 O10* 0.11790 0.37410 0.41020 1.00000 0.03546 Wat1 0.27890 0.00000 0.02700 1.00000 0.03800 Wat2 0.73400 0.00000 0.01100 1.00000 0.06079 Wat3 0.50810 0.00000 0.51300 1.00000 0.06713 Wat4 0.58950 0.90990 0.96400 1.00000 0.05573 Wat5 0.07740 0.00000 0.91100 0.81000 0.06079 Wat6 0.09860 0.00000 0.28800 0.80000 0.06713 Wat7 0.42280 0.08000 0.03700 0.91000 0.04813 Wat8 0.02100 0.08870 0.49100 0.67000 0.05826 Wat9 0.98500 0.09000 0.53000 0.40000 0.06459 Wat10 0.90900 0.00000 0.75400 0.60000 0.10639 Wat11 0.92100 0.00000 0.10800 0.73000 0.12032 Wat12 0.53700 0.00000 0.20000 0.40000 0.05003 Wat13 0.23800 0.00000 0.90000 0.19000 0.02660 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 Sr1 0.03650 0.02550 0.03090 0.00000 0.01830 0.00000 Sr2 0.05100 0.03200 0.04600 0.00000 0.02800 0.00000 Sr3 0.01600 0.01570 0.01700 0.00000 0.00030 0.00000 Sr4 0.03200 0.03100 0.02400 0.00000 0.01100 0.00000 Si1 0.01160 0.01810 0.01160 -0.00130 0.00490 0.00080 Al1 0.01160 0.01810 0.01160 -0.00130 0.00490 0.00080 Si1' 0.01470 0.01870 0.00940 0.00040 0.00550 0.00100 Al1' 0.01470 0.01870 0.00940 0.00040 0.00550 0.00100 Si2 0.02200 0.01390 0.01440 0.00010 0.00840 -0.00030 Al2 0.02200 0.01390 0.01440 0.00010 0.00840 -0.00030 Si2' 0.01370 0.01490 0.01180 -0.00010 0.00570 -0.00060 Al2' 0.01370 0.01490 0.01180 -0.00010 0.00570 -0.00060 Si3 0.01420 0.01650 0.01100 0.00110 0.00700 0.00060 Al3 0.01420 0.01650 0.01100 0.00110 0.00700 0.00060 Si3' 0.01590 0.01360 0.01100 0.00060 0.00570 0.00120 Al3' 0.01590 0.01360 0.01100 0.00060 0.00570 0.00120 Si4 0.01510 0.01620 0.01080 -0.00220 0.00530 0.00080 Al4 0.01510 0.01620 0.01080 -0.00220 0.00530 0.00080 Si4' 0.01390 0.01780 0.01010 0.00130 0.00450 -0.00010 Al4' 0.01390 0.01780 0.01010 0.00130 0.00450 -0.00010 Si5 0.01310 0.01880 0.01130 -0.00380 0.00400 0.00040 Al5 0.01310 0.01880 0.01130 -0.00380 0.00400 0.00040 O1 0.05600 0.01100 0.02800 0.00000 0.01400 0.00000 O1' 0.02700 0.01700 0.01900 0.00000 0.00400 0.00000 O2 0.05500 0.03000 0.04600 0.00000 0.03800 -0.00900 O2' 0.01900 0.02700 0.02000 -0.00100 0.01000 -0.00400 O3 0.04400 0.03000 0.01800 -0.01300 0.01800 -0.00500 O3' 0.02400 0.04100 0.01900 -0.01100 0.01600 -0.00600 O4 0.03800 0.02900 0.02200 0.00700 0.00400 0.00600 O4' 0.01700 0.02800 0.01300 0.00200 0.00700 -0.00200 O5 0.04100 0.04600 0.03800 -0.01700 0.02900 -0.01000 O6 0.02100 0.02800 0.02500 0.00000 0.00900 -0.00300 O6' 0.01200 0.02100 0.02200 0.00000 0.00900 0.00300 O7 0.04100 0.03200 0.02800 0.01900 0.01100 0.01400 O7' 0.03200 0.03400 0.03400 0.00300 -0.00300 0.00900 O8 0.02000 0.03300 0.02400 -0.01000 0.00700 -0.01200 O8' 0.03100 0.03200 0.02100 0.00900 0.00600 -0.01000 O9 0.02400 0.02300 0.02300 -0.00500 0.01100 -0.00700 O9' 0.02000 0.02100 0.02300 -0.00400 0.00900 0.00000 O10 0.01800 0.02600 0.01500 0.00000 0.00700 0.00200 O10' 0.03000 0.02100 0.04500 -0.00800 0.00900 0.00600