data_global _chemical_name_mineral 'Clinoptilolite-Ca' loop_ _publ_author_name 'Koyama K' 'Takeuchi Y' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 145 _journal_year 1977 _journal_page_first 216 _journal_page_last 239 _publ_section_title ; Clinoptilolite: The distribution of potassium atoms and its role in thermal stability Note: z(Wat7) corrected ; _database_code_amcsd 0010792 _chemical_compound_source 'Kuruma Pass, Fukushima Prefecture, Japan' _chemical_formula_sum 'Na1.12 Ca K.74 Mg.04 (Si14.64 Al3.36) O47.38 H22.76' _cell_length_a 17.6600 _cell_length_b 17.963 _cell_length_c 7.400 _cell_angle_alpha 90 _cell_angle_beta 116.47 _cell_angle_gamma 90 _cell_volume 2101.385 _exptl_crystal_density_diffrn 2.179 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-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 Na1 0.14270 0.00000 0.66700 0.36000 ? Ca1 0.14270 0.00000 0.66700 0.24000 ? Na2 0.03920 0.50000 0.20800 0.20000 ? Ca2 0.03920 0.50000 0.20800 0.26000 ? K3 0.25620 0.50000 0.08400 0.37000 ? Mg4 0.00000 0.00000 0.50000 0.04000 0.23557 Si1 0.17920 0.16950 0.09420 0.80000 ? Al1 0.17920 0.16950 0.09420 0.20000 ? Si2 0.21220 0.41070 0.50290 0.58000 ? Al2 0.21220 0.41070 0.50290 0.42000 ? Si3 0.20840 0.19110 0.71450 0.91000 ? Al3 0.20840 0.19110 0.71450 0.09000 ? Si4 0.06560 0.29860 0.41340 0.94000 ? Al4 0.06560 0.29860 0.41340 0.06000 ? Si5 0.00000 0.21560 0.00000 0.86000 ? Al5 0.00000 0.21560 0.00000 0.14000 ? O1 0.19750 0.50000 0.45640 1.00000 ? O2 0.23290 0.12240 0.61090 1.00000 ? O3 0.18350 0.15600 0.88100 1.00000 ? O4 0.23570 0.10560 0.24890 1.00000 ? O5 0.00000 0.32140 0.50000 1.00000 ? O6 0.08150 0.16140 0.05880 1.00000 ? O7 0.12730 0.23310 0.54610 1.00000 ? O8 0.01170 0.26880 0.18540 1.00000 ? O9 0.21260 0.25250 0.18370 1.00000 ? O10 0.11600 0.37200 0.41080 1.00000 ? Wat1 0.21800 0.50000 -0.00500 0.75000 0.05573 Wat2 0.08700 0.00000 0.89700 0.45000 0.11145 Wat3 0.07870 0.41980 0.96400 1.00000 0.10259 Wat4 0.00000 0.50000 0.50000 1.00000 0.08866 Wat5 0.00000 0.08800 0.50000 0.74000 0.20771 Wat6 0.08300 0.00000 0.26700 0.91000 0.22417 Wat7 0.09400 0.00000 0.74000 0.34000 0.22164 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 Na1 0.05318 0.01962 0.05758 0.00000 0.01751 0.00000 Ca1 0.05318 0.01962 0.05758 0.00000 0.01751 0.00000 Na2 0.01519 0.03596 0.07158 0.00000 0.00584 0.00000 Ca2 0.01519 0.03596 0.07158 0.00000 0.00584 0.00000 K3 0.04811 0.00817 0.05713 0.00000 0.02706 0.00000 Si1 0.00532 0.01978 0.02668 -0.00043 0.00531 0.00181 Al1 0.00532 0.01978 0.02668 -0.00043 0.00531 0.00181 Si2 0.01051 0.01455 0.02801 0.00000 0.00796 0.00121 Al2 0.01051 0.01455 0.02801 0.00000 0.00796 0.00121 Si3 0.00798 0.01635 0.02512 0.00058 0.00690 0.00000 Al3 0.00798 0.01635 0.02512 0.00058 0.00690 0.00000 Si4 0.00633 0.01782 0.02267 -0.00173 0.00424 -0.00060 Al4 0.00633 0.01782 0.02267 -0.00173 0.00424 -0.00060 Si5 0.00760 0.01814 0.02534 0.00000 0.00637 0.00000 Al5 0.00760 0.01814 0.02534 0.00000 0.00637 0.00000 O1 0.03672 0.02289 0.04113 0.00000 0.01592 0.00000 O2 0.03292 0.03269 0.04513 -0.00144 0.02493 -0.01145 O3 0.03545 0.03269 0.03757 -0.00432 0.02122 0.00060 O4 0.02785 0.03433 0.03290 0.01582 0.01114 0.01326 O5 0.03925 0.03923 0.04935 0.00000 0.03448 0.00000 O6 0.01013 0.02615 0.04713 0.00144 0.01167 0.00241 O7 0.03165 0.03923 0.03868 0.01295 0.00265 0.01507 O8 0.02279 0.03923 0.02468 0.00000 -0.00159 -0.01567 O9 0.01773 0.03106 0.04446 -0.00863 0.01167 -0.01025 O10 0.01899 0.02942 0.05180 -0.01151 0.01114 -0.00181