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 150 deg C, measured at -170 deg C ; _database_code_amcsd 0002993 _chemical_formula_sum 'Sr2.079 (Si13.5 Al4.5) O45.29 H18.58' _cell_length_a 17.643 _cell_length_b 17.842 _cell_length_c 7.418 _cell_angle_alpha 90 _cell_angle_beta 116.851 _cell_angle_gamma 90 _cell_volume 2083.326 _exptl_crystal_density_diffrn 2.273 _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 0.14600 0.00000 0.68030 0.49000 0.03546 Sr2 0.85030 0.00000 0.32990 0.31000 0.03926 Sr3 0.47610 0.00000 0.77910 0.80900 0.07004 Sr4 0.52800 0.00000 0.21500 0.08700 0.06586 Sr5 0.18400 0.00000 0.73700 0.26000 0.06839 Sr6 0.78500 0.00000 0.21800 0.03400 0.01646 Sr7 0.71100 0.00000 -0.03600 0.08900 0.06459 Si1 0.82090 0.83040 0.90990 0.75000 0.01608 Al1 0.82090 0.83040 0.90990 0.25000 0.01608 Si1* 0.17960 0.16660 0.09340 0.75000 0.01532 Al1* 0.17960 0.16660 0.09340 0.25000 0.01532 Si2 0.70960 0.91000 0.50090 0.75000 0.02153 Al2 0.70960 0.91000 0.50090 0.25000 0.02153 Si2* 0.29270 0.09050 0.50590 0.75000 0.01659 Al2* 0.29270 0.09050 0.50590 0.25000 0.01659 Si3 0.70830 0.68930 0.71900 0.75000 0.01570 Al3 0.70830 0.68930 0.71900 0.25000 0.01570 Si3* 0.28680 0.30960 0.27640 0.75000 0.01621 Al3* 0.28680 0.30960 0.27640 0.25000 0.01621 Si4 0.93510 0.70560 0.58820 0.75000 0.01697 Al4 0.93510 0.70560 0.58820 0.25000 0.01697 Si4* 0.06420 0.29740 0.40910 0.75000 0.01862 Al4* 0.06420 0.29740 0.40910 0.25000 0.01862 Si5 0.00160 0.79014 0.00230 0.75000 0.01634 Al5 0.00160 0.79014 0.00230 0.25000 0.01634 O1 0.69810 0.00000 0.45900 1.00000 0.04053 O1* 0.31260 0.00000 0.54800 1.00000 0.02913 O2 0.76050 0.87640 0.37600 1.00000 0.05699 O2* 0.23310 0.11630 0.61500 1.00000 0.02913 O3 0.81510 0.84900 0.12000 1.00000 0.03420 O3* 0.17870 0.14700 0.87800 1.00000 0.02660 O4 0.76150 0.89140 0.74500 1.00000 0.03420 O4* 0.24440 0.10800 0.25800 1.00000 0.02533 O5 0.99430 0.68100 0.48000 1.00000 0.05319 O6 0.91830 0.84100 0.95000 1.00000 0.02913 O6* 0.08300 0.15320 0.07140 1.00000 0.01912 O7 0.62770 0.73280 0.54400 1.00000 0.04433 O7* 0.36480 0.26560 0.44800 1.00000 0.06333 O8 0.99410 0.74200 0.81170 1.00000 0.03166 O8* 0.01370 0.26870 0.18100 1.00000 0.04306 O9 0.79080 0.74530 0.83930 1.00000 0.02533 O9* 0.20690 0.25460 0.15840 1.00000 0.02280 O10 0.89010 0.62810 0.61380 1.00000 0.02786 O10* 0.11320 0.37330 0.40600 1.00000 0.04433 Wat1 0.26670 0.00000 0.98800 1.00000 0.05319 Wat3 0.51100 0.00000 0.48000 1.00000 0.07852 Wat4 0.58250 0.90900 0.97100 0.36000 0.01520 Wat4* 0.60700 0.90740 0.92000 0.43000 0.05573 Wat5 0.07000 0.00000 0.90200 0.80000 0.06459 Wat6 0.09600 0.00000 0.27400 0.49000 0.04306 Wat7 0.42500 0.08200 0.03500 0.73000 0.12665 Wat8 0.01600 0.09200 0.48600 0.36000 0.04939 Wat9 0.98100 0.09200 0.50800 0.43000 0.08866 Wat11 0.89000 0.00000 0.21900 0.41000 0.13222 Wat11* 0.92500 0.00000 0.09800 0.61000 0.11272 Wat12 0.75800 0.00000 0.08100 0.36000 0.01773 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 0.05400 0.02300 0.04400 0.00000 0.03600 0.00000 Sr2 0.06000 0.03000 0.04500 0.00000 0.03900 0.00000 Sr3 0.04000 0.00000 0.08000 0.00000 -0.03700 0.00000 Sr4 0.04900 0.02600 0.07300 0.00000 -0.02700 0.00000 Sr5 0.12000 0.01000 0.13000 0.00000 0.11000 0.00000 Si1 0.01100 0.02000 0.01600 -0.00270 0.00550 -0.00060 Al1 0.01100 0.02000 0.01600 -0.00270 0.00550 -0.00060 Si1' 0.01500 0.01800 0.01300 0.00110 0.00710 0.00170 Al1' 0.01500 0.01800 0.01300 0.00110 0.00710 0.00170 Si2 0.03100 0.01600 0.01900 -0.00250 0.01200 -0.00090 Al2 0.03100 0.01600 0.01900 -0.00250 0.01200 -0.00090 Si2' 0.02100 0.01300 0.01700 0.00120 0.01000 -0.00190 Al2' 0.02100 0.01300 0.01700 0.00120 0.01000 -0.00190 Si3 0.01800 0.02000 0.01000 -0.00300 0.00650 -0.00130 Al3 0.01800 0.02000 0.01000 -0.00300 0.00650 -0.00130 Si3' 0.01800 0.01400 0.01500 0.00310 0.00630 0.00240 Al3' 0.01800 0.01400 0.01500 0.00310 0.00630 0.00240 Si4 0.01800 0.01700 0.01300 -0.00450 0.00440 0.00000 Al4 0.01800 0.01700 0.01300 -0.00450 0.00440 0.00000 Si4' 0.02200 0.02000 0.01300 0.00160 0.00730 -0.00010 Al4' 0.02200 0.02000 0.01300 0.00160 0.00730 -0.00010 Si5 0.01370 0.01940 0.01340 -0.00300 0.00380 -0.00100 Al5 0.01370 0.01940 0.01340 -0.00300 0.00380 -0.00100 O1 0.07000 0.01000 0.04100 0.00000 0.02400 0.00000 O1' 0.04400 0.01600 0.01400 0.00000 0.00100 0.00000 O2 0.09400 0.03900 0.07000 0.00500 0.06400 -0.01500 O2' 0.03500 0.03100 0.03500 -0.01500 0.02800 -0.01400 O3 0.04200 0.03500 0.03000 -0.02300 0.02200 -0.01100 O3' 0.03000 0.03900 0.01700 -0.00800 0.01500 -0.00400 O4 0.03300 0.02800 0.02600 0.00900 0.00100 0.00500 O4' 0.02200 0.03400 0.01800 0.00100 0.00800 -0.00100 O5 0.06000 0.07200 0.04800 -0.02800 0.04300 -0.02700 O6 0.01400 0.03200 0.04000 -0.00100 0.01200 -0.00500 O6' 0.02200 0.01400 0.02300 0.00000 0.01100 0.00600 O7 0.04600 0.03600 0.03400 0.01800 0.00300 0.01700 O7' 0.04100 0.05400 0.05200 -0.00100 -0.01600 0.02200 O8 0.02300 0.03600 0.03300 -0.01000 0.01100 -0.02400 O8' 0.03500 0.05200 0.02400 0.00800 -0.00400 -0.01500 O9 0.02100 0.02900 0.02700 -0.01000 0.01200 -0.01000 O9' 0.02300 0.02000 0.02400 -0.00200 0.01100 0.00000 O10 0.02600 0.03800 0.01900 -0.00600 0.00800 0.00000 O10' 0.04300 0.01800 0.05300 -0.00800 0.00700 0.00900