data_global _chemical_name_mineral 'Gismondine' loop_ _publ_author_name 'Wadoski-Romeijn E' 'Armbruster T' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 1988 _journal_page_last 1997 _publ_section_title ; Topotactic transformation and dehydration of the zeolite gismondine to a novel Ca feldspar structure Note: T = 75 C, Phase B, Path 1 ; _database_code_amcsd 0020100 _chemical_compound_source 'Rio Pian del Foco, Genova province, Italy' _chemical_formula_sum 'Si2 Al2 O11 Ca H6' _cell_length_a 13.6801 _cell_length_b 10.4670 _cell_length_c 13.8667 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1985.567 _exptl_crystal_density_diffrn 2.223 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Si1 0.90290 0.75780 0.25273 0.00860 Si2 0.83250 0.03170 0.48595 0.00970 Si3 0.56820 0.76060 0.25274 0.00890 Si4 0.66629 0.53130 0.51577 0.01030 Al1 0.73790 0.78120 0.41390 0.01070 Al2 0.00516 0.50790 0.17250 0.00890 Al3 0.50578 0.50830 0.35490 0.00870 Al4 0.72670 0.71400 0.09600 0.01110 O1 0.61590 0.70230 0.15730 0.01900 O2 0.95920 0.89380 0.24040 0.01550 O3 0.90260 0.98230 0.57190 0.01940 O4 0.58580 0.54360 0.59900 0.02240 O5 0.82680 0.76190 0.16460 0.02050 O6 0.61690 0.48700 0.41470 0.01830 O7 0.88460 0.04870 0.38360 0.01800 O8 0.49130 0.65800 0.29970 0.01710 O9 0.64840 0.80460 0.32860 0.01990 O10 0.84870 0.74900 0.35720 0.01920 O11 0.71720 0.67140 0.50510 0.01820 O12 0.97680 0.64100 0.24240 0.01980 O13 0.49770 0.38580 0.27440 0.01910 O14 0.75150 0.43160 0.54400 0.01880 O15 0.77510 0.16030 0.51440 0.01770 O16 0.74700 0.92150 0.48560 0.01810 Ca1 0.31733 0.69970 0.34687 0.02390 Ca2 0.87857 0.95990 0.08605 0.02280 Wat1 0.13940 0.68790 0.34410 0.03160 Wat2 0.25730 0.51500 0.26190 0.03300 Wat3 0.38340 0.90040 0.37610 0.03100 Wat4 0.29110 0.78760 0.18110 0.05500 Wat5 0.94020 0.84320 -0.04430 0.07200 Wat6 0.02370 0.06400 0.04870 0.07100 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 Si1 0.01120 0.01080 0.00370 -0.00240 -0.00170 -0.00030 Si2 0.00960 0.01080 0.00880 0.00060 -0.00090 -0.00150 Si3 0.01210 0.01030 0.00440 -0.00350 -0.00100 0.00130 Si4 0.00970 0.01130 0.00990 -0.00030 -0.00110 0.00210 Al1 0.00920 0.01250 0.01060 -0.00110 0.00050 -0.00050 Al2 0.00610 0.00930 0.01120 0.00350 0.00180 0.00260 Al3 0.00580 0.00900 0.01130 -0.00050 0.00220 0.00280 Al4 0.00910 0.01160 0.01260 -0.00030 -0.00090 0.00000 O1 0.01800 0.02100 0.01900 0.00100 0.00500 -0.00500 O2 0.01500 0.01500 0.01600 -0.00500 0.00200 -0.00500 O3 0.02000 0.02300 0.01500 0.00100 -0.00800 0.00000 O4 0.02100 0.02500 0.02100 -0.00100 0.00600 0.00600 O5 0.02000 0.02100 0.02000 -0.00300 -0.00600 0.00200 O6 0.01500 0.02700 0.01300 0.00700 -0.00600 -0.00500 O7 0.01600 0.02100 0.01700 0.00300 0.00700 -0.00100 O8 0.01400 0.01700 0.02100 -0.00100 0.00100 0.00500 O9 0.01900 0.02500 0.01600 -0.00100 -0.00700 -0.00100 O10 0.01500 0.02300 0.01900 0.00100 0.00200 0.00100 O11 0.02300 0.01300 0.01900 -0.00100 0.00400 0.00300 O12 0.01700 0.02100 0.02100 0.00500 -0.00400 -0.00600 O13 0.02100 0.01700 0.01900 -0.00400 0.00400 -0.00500 O14 0.01600 0.01600 0.02400 0.00300 -0.00600 0.00400 O15 0.01700 0.01600 0.02000 0.00300 0.00100 -0.00600 O16 0.01700 0.01400 0.02400 -0.00600 0.00400 -0.00300 Ca1 0.02060 0.01990 0.03110 -0.00120 -0.00450 0.00230 Ca2 0.02160 0.02420 0.02250 0.00010 -0.00270 0.00390 Wat1 0.02000 0.04100 0.03400 0.00700 -0.00700 -0.01300 Wat2 0.03600 0.02300 0.04000 0.00400 -0.01700 -0.00800 Wat3 0.03100 0.02500 0.03700 -0.00200 0.01200 -0.00400 Wat4 0.05700 0.04600 0.06200 -0.01900 -0.03400 0.01700 Wat5 0.04400 0.10400 0.06700 -0.01800 0.02400 -0.05700 Wat6 0.06200 0.11200 0.03700 -0.04800 0.01800 -0.02900