data_global _chemical_name_mineral 'Phillipsite-K' loop_ _publ_author_name 'Gualtieri A F' _journal_name_full 'Journal of Applied Crystallography' _journal_volume 33 _journal_year 2000 _journal_page_first 267 _journal_page_last 278 _publ_section_title ; Accuracy of XRPD QPA using the combined Rietveld-RIR method ; _database_code_amcsd 0012860 _chemical_compound_source 'Vallerano, Rome, Italy' _chemical_formula_sum 'K1.22 Ca.78 Na.41 (Si4.8 Al3.2) O21.13 H10.26' _cell_length_a 9.8881 _cell_length_b 14.4040 _cell_length_c 8.6848 _cell_angle_alpha 90 _cell_angle_beta 124.2711 _cell_angle_gamma 90 _cell_volume 1022.202 _exptl_crystal_density_diffrn 2.138 _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 0.84280 0.25000 0.18760 0.85000 0.03700 Ca2 0.58730 0.62610 0.41480 0.18500 0.06700 K2 0.58730 0.62610 0.41480 0.18500 0.06700 Na3 0.55920 0.13780 0.40140 0.20500 0.05100 Ca3 0.55920 0.13780 0.40140 0.20500 0.05100 Si1 0.73890 0.02560 0.28240 0.60000 0.01900 Al1 0.73890 0.02560 0.28240 0.40000 0.01900 Si2 0.41070 0.14190 0.00600 0.60000 0.03100 Al2 0.41070 0.14190 0.00600 0.40000 0.03100 Si3 0.05250 0.00380 0.27490 0.60000 0.02900 Al3 0.05250 0.00380 0.27490 0.40000 0.02900 Si4 0.11490 0.13940 0.05110 0.60000 0.04100 Al4 0.11490 0.13940 0.05110 0.40000 0.04100 O1 0.13860 0.09260 0.24250 1.00000 0.02000 O2 0.66150 0.57080 0.18470 1.00000 0.03000 O3 0.60780 0.10630 0.16550 1.00000 0.06900 O4 0.03070 0.91640 0.15310 1.00000 0.01400 O5 0.89180 0.04950 0.26420 1.00000 0.06700 O6 0.30130 0.36660 0.09290 1.00000 0.07000 O7 0.81720 0.48770 0.50200 1.00000 0.03800 O8 0.56590 0.75000 0.02160 1.00000 0.03800 O9 0.05780 0.25000 0.01990 1.00000 0.03000 Wat1 0.77760 0.75000 0.52880 0.78000 0.02000 Wat2 0.18910 0.75000 0.49470 0.88000 0.06000 Wat3 0.34130 0.85890 0.17360 0.90000 0.12000 Wat4 0.44200 0.25000 0.44970 1.00000 0.04000 Wat5 0.50000 0.50000 0.50000 0.67000 0.09000