data_global _chemical_name_mineral 'Clinoptilolite-Ca' loop_ _publ_author_name 'Smyth J R' 'Spaid A T' 'Bish D L' _journal_name_full 'American Mineralogist' _journal_volume 75 _journal_year 1990 _journal_page_first 522 _journal_page_last 528 _publ_section_title ; Crystal structures of a natural and a Cs-exchanged clinoptilolite natural sample ; _database_code_amcsd 0001304 _chemical_formula_sum '(Si15.26 Al2.74) Na1.78 Ca1.78 K1.28 O45.58 H19.16' _cell_length_a 17.633 _cell_length_b 17.941 _cell_length_c 7.400 _cell_angle_alpha 90 _cell_angle_beta 116.39 _cell_angle_gamma 90 _cell_volume 2097.058 _exptl_crystal_density_diffrn 2.238 _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 Si1 0.17890 0.17050 0.09530 0.87000 Al1 0.17890 0.17050 0.09530 0.13000 Si2 0.21310 0.41040 0.50300 0.67000 Al2 0.21310 0.41040 0.50300 0.33000 Si3 0.20800 0.19070 0.71520 0.90000 Al3 0.20800 0.19070 0.71520 0.10000 Si4 0.06540 0.29890 0.41290 0.92000 Al4 0.06540 0.29890 0.41290 0.08000 Si5 0.00000 0.21600 0.00000 0.91000 Al5 0.00000 0.21600 0.00000 0.09000 Na1 0.14780 0.00000 0.66610 0.50000 Ca1 0.14780 0.00000 0.66610 0.50000 Na2 0.04040 0.50000 0.21670 0.39000 Ca2 0.04040 0.50000 0.21670 0.39000 K3 0.23440 0.50000 0.02520 0.64000 O1 0.19730 0.50000 0.45710 1.00000 O2 0.23200 0.12120 0.61380 1.00000 O3 0.18350 0.15650 0.88590 1.00000 O4 0.23560 0.10650 0.25180 1.00000 O5 0.00000 0.32450 0.50000 1.00000 O6 0.08110 0.16140 0.05700 1.00000 O7 0.12740 0.23430 0.54840 1.00000 O8 0.01100 0.26820 0.18570 1.00000 O9 0.21190 0.25340 0.18300 1.00000 O10 0.11740 0.37230 0.40790 1.00000 Wat2 0.07980 0.00000 0.85310 0.98000 Wat3 0.07980 0.41900 0.96550 0.89000 Wat4 0.00000 0.50000 0.50000 1.00000 Wat5 0.02020 0.09010 0.52500 0.36000 Wat6 0.08650 0.00000 0.26540 0.81000 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 Si1 0.00784 0.01696 0.01558 -0.00057 0.00334 0.00108 Al1 0.00784 0.01696 0.01558 -0.00057 0.00334 0.00108 Si2 0.01163 0.01174 0.01803 0.00086 0.00461 0.00018 Al2 0.01163 0.01174 0.01803 0.00086 0.00461 0.00018 Si3 0.01100 0.01517 0.01491 0.00029 0.00430 0.00042 Al3 0.01100 0.01517 0.01491 0.00029 0.00430 0.00042 Si4 0.00822 0.01680 0.01581 0.00000 0.00350 0.00060 Al4 0.00822 0.01680 0.01581 0.00000 0.00350 0.00060 Si5 0.00569 0.01892 0.01603 0.00000 0.00159 0.00000 Al5 0.00569 0.01892 0.01603 0.00000 0.00159 0.00000 Na1 0.09480 0.04403 0.07124 0.00000 0.02758 0.00000 Ca1 0.09480 0.04403 0.07124 0.00000 0.02758 0.00000 Na2 0.01896 0.03587 0.06522 0.00000 -0.00212 0.00000 Ca2 0.01896 0.03587 0.06522 0.00000 -0.00212 0.00000 K3 0.14662 0.06033 0.17364 0.00000 0.11564 0.00000 O1 0.03665 0.01305 0.04007 0.00000 0.00955 0.00000 O2 0.02781 0.03261 0.03540 -0.00431 0.01750 -0.01145 O3 0.03665 0.03424 0.03072 -0.00431 0.01538 -0.00060 O4 0.02781 0.02935 0.03250 0.01005 0.01273 0.00241 O5 0.03286 0.03914 0.04719 0.00000 0.02546 0.00000 O6 0.01138 0.02446 0.04163 -0.00144 0.00902 -0.00060 O7 0.03160 0.04077 0.03629 0.01005 0.00053 0.00904 O8 0.02149 0.04240 0.03295 0.00287 0.00796 -0.01024 O9 0.01896 0.02446 0.04430 -0.00718 0.01220 -0.00843 O10 0.02022 0.02609 0.04452 -0.00718 0.01379 -0.00120 Wat2 0.19971 0.17122 0.57211 0.00000 -0.01963 0.00000 Wat3 0.07584 0.07338 0.08571 -0.01005 -0.00318 0.01928 Wat4 0.07331 0.05707 0.12511 0.00000 0.04350 0.00000 Wat5 0.05309 0.10925 0.32946 -0.03158 -0.00424 0.07591 Wat6 0.10744 0.14676 0.22484 0.00000 0.08434 0.00000