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 = 25 C, Phase A, Path 1 ; _database_code_amcsd 0020099 _chemical_compound_source 'Rio Pian del Foco, Genova province, Italy' _chemical_formula_sum 'Ca Si2 Al2 O12.5 H9' _cell_length_a 10.0214 _cell_length_b 10.5997 _cell_length_c 9.8327 _cell_angle_alpha 90 _cell_angle_beta 92.363 _cell_angle_gamma 90 _cell_volume 1043.579 _exptl_crystal_density_diffrn 2.287 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-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 Ca1 0.71584 0.07706 0.35506 0.89800 0.03260 Ca2 0.76560 0.07350 0.34110 0.10200 0.03260 Si1 0.41466 0.11265 0.18172 1.00000 0.00791 Si2 0.90803 0.86989 0.16043 1.00000 0.00807 Al1 0.09669 0.11315 0.16898 1.00000 0.00806 Al2 0.59069 0.86664 0.14869 1.00000 0.00840 O1 0.07975 0.15644 0.00011 1.00000 0.01990 O2 0.26200 0.07645 0.21320 1.00000 0.01744 O3 0.43436 0.14800 0.02494 1.00000 0.01679 O4 0.24443 0.40355 0.30367 1.00000 0.01680 O5 0.00001 0.98590 0.21336 1.00000 0.02120 O6 0.04550 0.24264 0.26038 1.00000 0.01675 O7 0.46405 0.22850 0.27766 1.00000 0.01574 O8 0.51116 0.99406 0.22607 1.00000 0.01262 OW1 0.25920 0.10418 0.50260 1.00000 0.03400 OW2 0.59255 0.12702 0.54227 1.00000 0.03160 OW3 0.91067 0.11644 0.50028 1.00000 0.03560 Wat4 0.77200 0.23770 0.23500 0.50800 0.05530 Wat5 0.74170 0.31720 0.40440 0.49200 0.05700 Wat6A 0.77880 0.20360 0.16360 0.25000 0.04500 Wat6B 0.75170 0.16570 0.11530 0.25000 0.04500 H11 0.22200 0.18610 0.51400 1.00000 0.09600 H21 0.25800 0.10200 0.40530 1.00000 0.09400 H12 0.54500 0.20420 0.53400 1.00000 0.05800 H22 0.55600 0.07800 0.61200 1.00000 0.10100 H13 0.95100 0.19770 0.49600 1.00000 0.06800 H23 0.92600 0.07000 0.58000 1.00000 0.07300 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 Ca1 0.03500 0.04330 0.01924 -0.01260 -0.00170 -0.00591 Ca2 0.03500 0.04330 0.01924 -0.01260 -0.00170 -0.00591 Si1 0.00866 0.00745 0.00761 0.00082 0.00013 -0.00021 Si2 0.00784 0.00858 0.00779 -0.00049 0.00033 0.00013 Al1 0.00838 0.00787 0.00793 -0.00134 0.00020 -0.00105 Al2 0.00976 0.00812 0.00735 0.00160 0.00069 0.00051 O1 0.02600 0.02590 0.00800 0.00460 0.00150 -0.00050 O2 0.00910 0.02220 0.02100 0.00000 0.00110 0.00460 O3 0.02350 0.01810 0.00880 -0.00150 0.00090 0.00120 O4 0.00850 0.02360 0.01830 -0.00190 0.00130 0.00340 O5 0.02330 0.01630 0.02400 -0.01010 -0.00080 -0.00130 O6 0.01690 0.01360 0.01980 -0.00130 0.00060 -0.00630 O7 0.02250 0.01080 0.01380 -0.00070 0.00000 -0.00430 O8 0.01430 0.01030 0.01340 0.00520 0.00130 0.00000 OW1 0.05010 0.02770 0.02440 -0.00220 0.00570 -0.00050 OW2 0.03420 0.02780 0.03340 0.00960 0.00630 0.00920 OW3 0.03670 0.03480 0.03500 -0.01380 -0.00220 0.00460 Wat4 0.02610 0.05400 0.08500 -0.00920 -0.01040 0.04700 Wat5 0.04500 0.02440 0.09900 -0.00930 -0.01900 0.01930 Wat6A 0.03200 0.05000 0.05200 -0.00600 0.00100 0.02700 Wat6B 0.03200 0.05000 0.05200 -0.00600 0.00100 0.02700