data_global _chemical_name_mineral 'Phillipsite' loop_ _publ_author_name 'Gatta G D' 'Cappelletti P' 'Rotiroti N' 'Slebodnick C' 'Rinaldi R' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 190 _journal_page_last 199 _publ_section_title ; New insights into the crystal structure and crystal chemistry of the zeolite phillipsite Note: T = 100 K Note: Chemistry and structural occupancy are not consistent ; _database_code_amcsd 0004835 _chemical_compound_source '"Newer Volcanic Suite," Richmond, Melbourne, Victoria, Australia' _chemical_formula_sum 'K.435 Na.395 Ca.175 (Al1.5 Si2.5) O10.743 H5.486' _cell_length_a 9.8511 _cell_length_b 14.2476 _cell_length_c 8.6422 _cell_angle_alpha 90 _cell_angle_beta 124.319 _cell_angle_gamma 90 _cell_volume 1001.807 _exptl_crystal_density_diffrn 2.130 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-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 K1 0.85967 0.25000 0.22790 0.79600 0.02990 K2 0.82200 0.25000 0.13800 0.07500 0.02800 Na1 0.39299 0.37620 0.55850 0.35000 0.02350 Ca1 0.39299 0.37620 0.55850 0.15000 0.02350 Na2 0.45600 0.31500 0.65600 0.04500 0.05800 Ca2 0.45600 0.31500 0.65600 0.02500 0.05800 Al1 0.73740 0.02709 0.28032 0.37500 0.00971 Al2 0.42066 0.14079 -0.00085 0.37500 0.01058 Al3 0.06192 0.00519 0.28590 0.37500 0.01068 Al4 0.12529 0.13921 0.04726 0.37500 0.01030 Si1 0.73740 0.02709 0.28032 0.62500 0.00971 Si2 0.42066 0.14079 -0.00085 0.62500 0.01058 Si3 0.06192 0.00519 0.28590 0.62500 0.01068 Si4 0.12529 0.13921 0.04726 0.62500 0.01030 O1 0.13911 0.09415 0.23177 1.00000 0.02237 O2 0.64477 0.57363 0.18824 1.00000 0.02025 O3 0.61319 0.11578 0.16950 1.00000 0.01856 O4 0.02204 0.91187 0.14892 1.00000 0.02034 O5 0.89803 0.04451 0.27452 1.00000 0.01971 O6 0.30724 0.37356 0.08322 1.00000 0.02390 O7 0.78704 0.47439 0.49591 1.00000 0.01927 O8 0.58790 0.75000 0.07090 1.00000 0.02190 O9 0.07278 0.25000 0.03170 1.00000 0.02120 Wat1 1.23220 0.25000 0.51940 0.89500 0.05370 Wat2 0.15940 0.75000 0.43400 0.87300 0.03470 Wat3 0.31900 0.84850 0.17150 0.74800 0.07170 Wat4 0.49370 0.77870 0.56690 0.39300 0.04990 Wat5 0.51960 0.98400 0.53560 0.44100 0.07400 Wat6 0.48520 0.89540 0.58000 0.27700 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 K1 0.03000 0.01470 0.04320 0.00000 0.01960 0.00000 K2 0.02300 0.02600 0.04700 0.00000 0.02700 0.00000 Na1 0.01520 0.03180 0.01920 0.00230 0.00710 -0.00680 Ca1 0.01520 0.03180 0.01920 0.00230 0.00710 -0.00680 Al1 0.00852 0.00999 0.00851 0.00073 0.00352 -0.00092 Al2 0.01106 0.01159 0.00986 -0.00117 0.00619 -0.00032 Al3 0.01106 0.01159 0.00986 -0.00117 0.00619 -0.00032 Al4 0.01173 0.00958 0.01115 -0.00097 0.00739 0.00008 Si1 0.00852 0.00999 0.00851 0.00073 0.00352 -0.00092 Si2 0.01106 0.01159 0.00986 -0.00117 0.00619 -0.00032 Si3 0.01106 0.01159 0.00986 -0.00117 0.00619 -0.00032 Si4 0.01173 0.00958 0.01115 -0.00097 0.00739 0.00008 O1 0.02930 0.02250 0.01880 -0.00770 0.01570 -0.00120 O2 0.02320 0.01470 0.02030 0.00330 0.01080 0.00370 O3 0.01380 0.01670 0.01790 0.00260 0.00450 0.00200 O4 0.01980 0.01930 0.01660 -0.00040 0.00700 -0.00280 O5 0.01600 0.02070 0.02320 0.00110 0.01150 -0.00100 O6 0.01960 0.02800 0.02930 0.00010 0.01690 -0.00070 O7 0.01890 0.02530 0.01210 -0.00310 0.00790 -0.00160 O8 0.02820 0.01520 0.01860 0.00000 0.01100 0.00000 O9 0.02220 0.01270 0.02510 0.00000 0.01100 0.00000 Wat1 0.05210 0.08900 0.02220 0.00000 0.02220 0.00000 Wat2 0.04190 0.02040 0.02760 0.00000 0.01100 0.00000 Wat3 0.04850 0.10100 0.08300 0.00330 0.04760 0.01160 Wat4 0.03030 0.08800 0.02950 -0.00940 0.01540 0.00400 Wat5 0.03100 0.09200 0.10000 0.02980 0.03700 0.03500 Wat6 0.08400 0.11100 0.02900 0.07600 0.03500 0.03100