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 200 deg C, measured at -170 deg C ; _database_code_amcsd 0002994 _chemical_formula_sum 'Sr2.678 (Si13.5 Al4.5) O44.58 H17.16' _cell_length_a 17.642 _cell_length_b 17.775 _cell_length_c 7.414 _cell_angle_alpha 90 _cell_angle_beta 116.897 _cell_angle_gamma 90 _cell_volume 2073.422 _exptl_crystal_density_diffrn 2.348 _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 0.14390 0.00000 0.67900 0.25600 0.03293 Sr1* 0.84590 0.00000 0.32400 0.14800 0.02660 Sr2 0.79170 0.00000 0.23000 0.18000 0.03040 Sr2* 0.21170 0.00000 0.83100 0.16000 0.02660 Sr3 0.48030 0.00000 0.76750 5.47000 0.00761 Sr3* 0.51600 0.00000 0.25300 0.11000 0.04433 Sr4 0.54400 0.00000 0.20400 0.05500 0.04914 Sr5 0.18510 0.00000 0.74300 0.28000 0.01520 Sr6 0.74560 0.00000 0.04700 0.18900 0.06459 Sr6* 0.25900 0.00000 0.91000 0.12000 0.00127 Sr8 0.91200 0.00000 0.67000 0.18000 0.36222 Si1 0.82020 0.83180 0.91280 0.75000 0.01836 Al1 0.82020 0.83180 0.91280 0.25000 0.01836 Si1* 0.17940 0.16510 0.09700 0.75000 0.01621 Al1* 0.17940 0.16510 0.09700 0.25000 0.01621 Si2 0.70690 0.90950 0.50020 0.75000 0.02178 Al2 0.70690 0.90950 0.50020 0.25000 0.02178 Si2* 0.29450 0.09010 0.51040 0.75000 0.02102 Al2* 0.29450 0.09010 0.51040 0.25000 0.02102 Si3 0.71020 0.68860 0.72340 0.75000 0.01824 Al3 0.71020 0.68860 0.72340 0.25000 0.01824 Si3* 0.28520 0.31020 0.27510 0.75000 0.01735 Al3* 0.28520 0.31020 0.27510 0.25000 0.01735 Si4 0.93450 0.70820 0.58930 0.75000 0.01976 Al4 0.93450 0.70820 0.58930 0.25000 0.01976 Si4* 0.06390 0.29520 0.41150 0.75000 0.02140 Al4* 0.06390 0.29520 0.41150 0.25000 0.02140 Si5 0.00110 0.79257 0.00430 0.75000 0.01798 Al5 0.00110 0.79257 0.00430 0.25000 0.01798 O1 0.69260 0.00000 0.45500 1.00000 0.03800 O1* 0.31390 0.00000 0.55500 1.00000 0.04559 O2 0.75680 0.87800 0.37200 1.00000 0.05826 O2* 0.23650 0.11590 0.62300 1.00000 0.04306 O3 0.81150 0.85200 0.11800 1.00000 0.03673 O3* 0.18140 0.14600 0.88400 1.00000 0.02913 O4 0.75890 0.89210 0.74500 1.00000 0.03673 O4* 0.24310 0.10680 0.26100 1.00000 0.02913 O5 0.99160 0.68490 0.48100 1.00000 0.06713 O6 0.91780 0.84400 0.95600 1.00000 0.02913 O6* 0.08250 0.15130 0.07100 1.00000 0.02406 O7 0.63100 0.73230 0.54800 1.00000 0.05319 O7* 0.36500 0.26710 0.44800 1.00000 0.06966 O8 0.99260 0.74470 0.81200 1.00000 0.03673 O8* 0.01590 0.26750 0.18200 1.00000 0.04686 O9 0.79230 0.74500 0.84300 1.00000 0.02660 O9* 0.20770 0.25260 0.15800 1.00000 0.02406 O10 0.89130 0.63040 0.61600 1.00000 0.03040 O10* 0.11040 0.37390 0.41000 1.00000 0.04813 Wat1 0.29200 0.00000 0.04000 0.65000 0.05699 Wat1* 0.24830 0.00000 0.96100 0.36000 0.05446 Wat3 0.50700 0.00000 0.45000 0.97000 0.10005 Wat4 0.57600 0.90860 0.98200 0.44000 0.05446 Wat4* 0.61100 0.90800 0.90000 0.50000 0.07726 Wat5 0.07300 0.00000 0.88600 0.58000 0.03546 Wat7 0.46900 0.06900 0.02500 0.61000 0.30016 Wat7* 0.40400 0.09300 0.05900 0.19000 0.03420 Wat8 0.01500 0.09200 0.50800 0.26000 0.05319 Wat9 0.97400 0.09200 0.54000 0.06000 0.02026 Wat11 0.89800 0.00000 0.17000 0.50000 0.16085 Wat11* 0.91900 0.00000 0.08600 0.60000 0.08245 Wat13 0.63600 0.00000 -0.09000 0.80000 0.31156 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 Sr3 0.04800 0.02300 0.07400 0.00000 -0.02800 0.00000 Si1 0.01400 0.02100 0.01800 -0.00400 0.00600 -0.00200 Al1 0.01400 0.02100 0.01800 -0.00400 0.00600 -0.00200 Si1' 0.01400 0.02200 0.01300 -0.00040 0.00700 0.00200 Al1' 0.01400 0.02200 0.01300 -0.00040 0.00700 0.00200 Si2 0.03500 0.01700 0.01400 -0.00200 0.01200 -0.00300 Al2 0.03500 0.01700 0.01400 -0.00200 0.01200 -0.00300 Si2' 0.02300 0.01700 0.02500 0.00100 0.01200 0.00100 Al2' 0.02300 0.01700 0.02500 0.00100 0.01200 0.00100 Si3 0.02000 0.02000 0.01600 -0.00200 0.00900 0.00000 Al3 0.02000 0.02000 0.01600 -0.00200 0.00900 0.00000 Si3' 0.02100 0.01700 0.01300 0.00100 0.00600 0.00000 Al3' 0.02100 0.01700 0.01300 0.00100 0.00600 0.00000 Si4 0.02400 0.02200 0.01200 -0.00600 0.00600 -0.00200 Al4 0.02400 0.02200 0.01200 -0.00600 0.00600 -0.00200 Si4' 0.02200 0.02300 0.01800 0.00200 0.00800 0.00200 Al4' 0.02200 0.02300 0.01800 0.00200 0.00800 0.00200 Si5 0.01560 0.01990 0.01580 -0.00200 0.00470 -0.00300 Al5 0.01560 0.01990 0.01580 -0.00200 0.00470 -0.00300 O1 0.07400 0.02000 0.01300 0.00000 0.01200 0.00000 O1' 0.05800 0.01800 0.04300 0.00000 0.00700 0.00000 O2 0.08200 0.04200 0.08600 -0.00400 0.06800 -0.02700 O2' 0.05500 0.04500 0.04600 -0.02000 0.03900 -0.02200 O3 0.05600 0.03500 0.03200 -0.01100 0.03000 -0.01000 O3' 0.03500 0.03500 0.02000 -0.01400 0.01500 -0.00400 O4 0.03800 0.04600 0.01700 0.00800 0.00400 0.00600 O4' 0.01700 0.02700 0.03700 -0.00200 0.00500 0.00300 O5 0.08300 0.08000 0.07300 -0.03300 0.06500 -0.03900 O6 0.01500 0.02600 0.04500 -0.00300 0.01200 -0.00800 O6' 0.02400 0.02600 0.02800 0.00100 0.01600 0.01100 O7 0.05300 0.03900 0.04400 0.01000 0.00000 0.02400 O7' 0.05200 0.05300 0.05900 0.00100 -0.01300 0.01800 O8 0.03300 0.04400 0.03400 -0.01500 0.01500 -0.02800 O8' 0.03500 0.04700 0.03600 0.00900 -0.00500 -0.01700 O9 0.02700 0.02600 0.02400 -0.00800 0.01000 -0.00600 O9' 0.02200 0.02700 0.02800 -0.00600 0.01700 -0.00500 O10 0.02800 0.03200 0.02900 -0.00700 0.01200 0.00000 O10' 0.05000 0.02700 0.04700 -0.00700 0.00300 0.00500