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 = 150 C, Phase C, Path 1 ; _database_code_amcsd 0020101 _chemical_compound_source 'Rio Pian del Foco, Genova province, Italy' _chemical_formula_sum 'Si4 Al4 O20 Ca1.941 H8' _cell_length_a 13.9014 _cell_length_b 8.9469 _cell_length_c 13.9697 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1737.474 _exptl_crystal_density_diffrn 2.394 _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_occupancy _atom_site_U_iso_or_equiv Si1 0.06100 0.24240 0.75020 1.00000 0.02030 Si2 0.63090 0.75530 0.75160 1.00000 0.02070 Si3 0.15080 0.38800 0.46350 1.00000 0.01890 Si4 0.64930 0.39530 0.96730 1.00000 0.01910 Al1 0.99790 0.99810 0.18050 1.00000 0.02060 Al2 0.49470 0.00830 0.38790 1.00000 0.02100 Al3 0.71370 0.35410 0.39230 1.00000 0.01870 Al4 0.21420 0.36300 0.89480 1.00000 0.02080 O1 0.98500 0.33610 0.68690 1.00000 0.03200 O2 0.49010 0.33980 0.17420 1.00000 0.02700 O3 0.55250 0.88640 0.76900 1.00000 0.02700 O4 0.07930 0.90410 0.25740 1.00000 0.02800 O5 0.11830 0.11580 0.69010 1.00000 0.03100 O6 0.62830 0.14060 0.19510 1.00000 0.03400 O7 0.16640 0.21750 0.50100 1.00000 0.02600 O8 0.67590 0.22940 0.00420 1.00000 0.03200 O9 0.25510 0.96490 0.58610 1.00000 0.02400 O10 0.74710 0.95650 0.06840 1.00000 0.02600 O11 0.11730 0.99740 0.94490 1.00000 0.02900 O12 0.59910 0.01180 0.45740 1.00000 0.03100 O13 0.79730 0.23780 0.34260 1.00000 0.03300 O14 0.31850 0.28200 0.85130 1.00000 0.03200 O15 0.07940 0.36740 0.37270 1.00000 0.02400 O16 0.55940 0.38660 0.89730 1.00000 0.02900 Ca1 0.07200 0.08860 0.38450 1.00000 0.03310 Ca2A 0.86180 0.33100 0.82470 0.79100 0.03110 Ca2B 0.84040 0.24000 0.89350 0.15000 0.03000 Wat1 0.24370 0.86400 0.82070 1.00000 0.05700 Wat2 0.74140 0.88400 0.31880 1.00000 0.07100 Wat3 0.07030 0.85700 0.49000 1.00000 0.04700 Wat4 0.94330 0.12940 0.49720 1.00000 0.06200 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 0.01100 0.02800 0.02170 0.00060 -0.00020 0.00180 Si2 0.00830 0.02700 0.02700 -0.00040 0.00070 0.00220 Si3 0.01320 0.02180 0.02170 0.00050 0.00080 0.00050 Si4 0.01210 0.02190 0.02320 0.00000 -0.00100 0.00170 Al1 0.01100 0.02700 0.02400 0.00110 0.00030 0.00090 Al2 0.01500 0.02600 0.02300 -0.00190 0.00030 -0.00120 Al3 0.00980 0.02500 0.02080 -0.00130 0.00090 0.00260 Al4 0.01500 0.02300 0.02400 -0.00100 0.00070 -0.00210 O1 0.01600 0.03400 0.04600 0.00100 -0.00900 0.00800 O2 0.01500 0.03800 0.02900 0.00100 -0.01300 0.01100 O3 0.02400 0.03600 0.02100 0.00600 -0.00100 0.00100 O4 0.01700 0.03900 0.02700 0.00100 -0.00600 -0.00300 O5 0.02100 0.04200 0.02900 -0.00300 0.00800 0.00600 O6 0.03000 0.03900 0.03100 0.00500 0.00500 -0.00200 O7 0.01900 0.03500 0.02500 -0.00200 -0.00300 0.00500 O8 0.03700 0.03300 0.02600 0.00500 -0.00700 0.00100 O9 0.00600 0.02700 0.04000 0.00100 0.00500 0.00100 O10 0.01200 0.02900 0.03600 0.00000 -0.00100 0.00400 O11 0.01500 0.03500 0.03700 -0.00100 -0.00200 -0.00500 O12 0.02000 0.04900 0.02400 -0.00500 -0.00400 -0.01000 O13 0.01700 0.04600 0.03600 0.00700 0.00300 0.00700 O14 0.02500 0.04600 0.02500 0.01400 0.00500 -0.00200 O15 0.01900 0.03100 0.02400 0.00000 -0.00600 0.00200 O16 0.01200 0.03700 0.03800 -0.00100 -0.00600 0.00000 Ca1 0.02990 0.04110 0.02820 0.00160 -0.00910 -0.00260 Ca2A 0.01900 0.04300 0.03100 0.00720 0.00250 -0.00200 Wat1 0.03000 0.10600 0.03500 0.01300 -0.00600 -0.00800 Wat2 0.04400 0.05500 0.11400 -0.00500 0.01500 -0.02400 Wat3 0.04300 0.04300 0.05500 0.00000 0.00300 0.00000 Wat4 0.02600 0.06000 0.10000 -0.00800 0.01700 0.00700