data_global _chemical_name_mineral 'Phillipsite-Ca' loop_ _publ_author_name 'Rinaldi R' 'Pluth J J' 'Smith J V' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 30 _journal_year 1974 _journal_page_first 2426 _journal_page_last 2433 _publ_section_title ; Zeolites of the phillipsite family. Refinement of the crystal structure of phillipsite and harmotome ; _database_code_amcsd 0009518 _chemical_formula_sum 'K Ca.82 (Al2.672 Si5.328) O22 H12' _cell_length_a 9.865 _cell_length_b 14.300 _cell_length_c 8.668 _cell_angle_alpha 90 _cell_angle_beta 124.20 _cell_angle_gamma 90 _cell_volume 1011.346 _exptl_crystal_density_diffrn 2.160 _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 K 0.84800 0.25000 0.20760 1.00000 0.03040 Ca 0.60800 0.62620 0.44010 0.41000 0.02710 Al1 0.73620 0.02480 0.28050 0.33400 0.01368 Si1 0.73620 0.02480 0.28050 0.66600 0.01368 Al2 0.42060 0.14090 0.00190 0.33400 0.01343 Si2 0.42060 0.14090 0.00190 0.66600 0.01343 Al3 0.06040 0.00780 0.28440 0.33400 0.01406 Si3 0.06040 0.00780 0.28440 0.66600 0.01406 Al4 0.12040 0.13960 0.04210 0.33400 0.01444 Si4 0.12040 0.13960 0.04210 0.66600 0.01444 O1 0.13350 0.09760 0.22890 1.00000 0.02584 O2 0.64450 0.57660 0.18780 1.00000 0.02457 O3 0.61000 0.11300 0.17280 1.00000 0.02394 O4 0.02540 0.91540 0.14940 1.00000 0.02343 O5 0.89570 0.04400 0.27130 1.00000 0.02609 O6 0.30220 0.37380 0.07830 1.00000 0.02938 O7 0.78720 0.47950 0.49820 1.00000 0.02406 O8 0.58140 0.75000 0.06160 1.00000 0.02457 O9 0.06650 0.25000 0.01960 1.00000 0.02685 Wat1 0.75510 0.75000 0.47330 1.00000 0.09879 Wat2 0.15520 0.75000 0.43820 1.00000 0.09246 Wat3 0.32080 0.85250 0.17400 1.00000 0.11145 Wat4 0.50850 0.25000 0.43840 1.00000 0.23684 Wat5 0.50000 0.50000 0.50000 1.00000 0.21024 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 K 0.05573 0.02407 0.08106 0.00000 0.04129 0.00000 Ca 0.02027 0.04433 0.02533 0.00544 0.00570 -0.00836 Wat1 0.10639 0.11525 0.03546 0.00000 0.03673 0.00000 Wat2 0.12412 0.05572 0.05066 0.00000 0.01520 0.00000 Wat3 0.06712 0.18364 0.07852 -0.01013 0.04179 -0.01393 Wat4 0.05446 0.72192 0.03546 0.00000 0.02786 0.00000 Wat5 0.06079 0.30903 0.22291 0.04053 0.10259 0.13805