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 = 298 K Note: Chemistry and structural occupancy are not consistent ; _database_code_amcsd 0004834 _chemical_compound_source '"Newer Volcanic Suite," Richmond, Melbourne, Victoria, Australia' _chemical_formula_sum 'K.44 Na.36 Ca.16 (Al1.5 Si2.5) O10.962 H5.924' _cell_length_a 9.9238 _cell_length_b 14.3145 _cell_length_c 8.7416 _cell_angle_alpha 90 _cell_angle_beta 124.920 _cell_angle_gamma 90 _cell_volume 1018.201 _exptl_crystal_density_diffrn 2.113 _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 0.86740 0.25000 0.22600 0.58000 0.05430 K2 0.84510 0.25000 0.18700 0.30000 0.05900 Na 0.66820 0.37452 0.55930 0.36000 0.03240 Ca 0.66820 0.37452 0.55930 0.16000 0.03240 Al1 0.72527 0.00683 0.28477 0.37500 0.01380 Al2 0.42172 0.13923 0.04494 0.37500 0.01350 Al3 0.04307 0.02522 0.28043 0.37500 0.01287 Al4 0.08288 0.14052 0.00296 0.37500 0.01359 Si1 0.72527 0.00683 0.28477 0.62500 0.01380 Si2 0.42172 0.13923 0.04494 0.62500 0.01350 Si3 0.04307 0.02522 0.28043 0.62500 0.01287 Si4 0.08288 0.14052 0.00296 0.62500 0.01359 O1 0.06150 0.11290 0.17240 1.00000 0.02500 O2 0.62910 0.58688 0.14990 1.00000 0.02610 O3 0.59470 0.09597 0.22860 1.00000 0.02760 O4 0.03990 0.92452 0.18680 1.00000 0.02670 O5 0.87710 0.04490 0.27220 1.00000 0.02620 O6 0.27930 0.37402 0.08530 1.00000 0.02990 O7 0.79270 0.52202 0.50360 1.00000 0.02490 O8 0.54550 0.75000 -0.02570 1.00000 0.02750 O9 0.02240 0.25000 -0.06100 1.00000 0.02760 Wat1 1.21770 0.25000 0.56270 0.91000 0.08100 Wat2 0.21290 0.75000 0.47740 0.95000 0.08800 Wat3 0.35130 0.64500 0.17170 0.87000 0.11000 Wat4 0.58200 0.78600 0.56800 0.29000 0.06600 Wat4 0.54500 0.73500 0.55100 0.14000 0.05100 Wat5 0.52090 0.98540 0.54210 0.43200 0.08400 Wat6 0.59840 0.88640 0.56620 0.30000 0.13300 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 0.07800 0.02300 0.06500 0.00000 0.04200 0.00000 K2 0.05700 0.03500 0.11200 0.00000 0.06400 0.00000 Na 0.03340 0.04160 0.02670 -0.01310 0.01990 -0.00750 Ca 0.03340 0.04160 0.02670 -0.01310 0.01990 -0.00750 Al1 0.01230 0.01560 0.01220 0.00070 0.00630 -0.00080 Al2 0.01220 0.01220 0.01450 0.00100 0.00670 -0.00030 Al3 0.01420 0.01390 0.01120 -0.00170 0.00770 -0.00090 Al4 0.01660 0.01120 0.01560 -0.00090 0.01080 -0.00050 Si1 0.01230 0.01560 0.01220 0.00070 0.00630 -0.00080 Si2 0.01220 0.01220 0.01450 0.00100 0.00670 -0.00030 Si3 0.01420 0.01390 0.01120 -0.00170 0.00770 -0.00090 Si4 0.01660 0.01120 0.01560 -0.00090 0.01080 -0.00050 O1 0.03470 0.02370 0.02350 -0.00040 0.02070 0.00360 O2 0.03260 0.02390 0.02210 0.00500 0.01580 0.00560 O3 0.02040 0.02800 0.02410 0.00720 0.00670 -0.00100 O4 0.03060 0.01960 0.02510 -0.00060 0.01300 -0.00600 O5 0.02470 0.02820 0.03310 -0.00150 0.02070 -0.00080 O6 0.02370 0.03500 0.03580 -0.00200 0.01970 -0.00150 O7 0.02110 0.03330 0.01520 0.00120 0.00740 -0.00200 O8 0.03600 0.01480 0.03360 0.00000 0.02110 0.00000 O9 0.03430 0.01600 0.02690 0.00000 0.01430 0.00000 Wat1 0.13000 0.04200 0.04700 0.00000 0.03600 0.00000 Wat2 0.06000 0.12700 0.03900 0.00000 0.00700 0.00000 Wat3 0.07000 0.18000 0.09500 0.00500 0.05500 -0.00600 Wat4 0.03200 0.09300 0.04700 0.00300 0.00800 -0.00800 Wat5 0.07600 0.11600 0.09600 0.00900 0.07100 0.04200 Wat6 0.07500 0.18900 0.05800 -0.07000 -0.00800 0.06400