data_global _chemical_name_mineral 'Clinoptilolite-K' loop_ _publ_author_name 'Armbruster T' _journal_name_full 'American Mineralogist' _journal_volume 78 _journal_year 1993 _journal_page_first 260 _journal_page_last 264 _publ_section_title ; Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K Sample Dehyd 2 Data obtained from the ICSD ; _database_code_amcsd 0001549 _chemical_formula_sum '(Si14.52 Al3.48) O38.58 Na.42 Ca.22 Ba.16 K1.06 H2.58' _cell_length_a 17.619 _cell_length_b 17.503 _cell_length_c 7.371 _cell_angle_alpha 90 _cell_angle_beta 116.71 _cell_angle_gamma 90 _cell_volume 2030.552 _exptl_crystal_density_diffrn 1.968 _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 Si1 0.17990 0.16500 0.09550 0.80000 ? Al1 0.17990 0.16500 0.09550 0.20000 ? Si2 0.29380 0.08940 0.50500 0.70000 ? Al2 0.29380 0.08940 0.50500 0.30000 ? Si3 0.28820 0.31310 0.27590 0.83000 ? Al3 0.28820 0.31310 0.27590 0.17000 ? Si4 0.06570 0.29110 0.41580 0.84000 ? Al4 0.06570 0.29110 0.41580 0.16000 ? Si5 0.00000 0.20860 0.00000 0.92000 ? Al5 0.00000 0.20860 0.00000 0.08000 ? O1 0.31420 0.00000 0.55500 1.00000 ? O2 0.24310 0.11770 0.63080 1.00000 ? O3 0.19030 0.14430 -0.10840 1.00000 ? O4 0.23710 0.10110 0.26180 1.00000 0.05000 O5 0.00000 0.31580 0.50000 1.00000 ? O6 0.08150 0.15530 0.05160 1.00000 ? O7 0.37110 0.27450 0.44830 1.00000 ? O8 0.01360 0.26250 0.18830 1.00000 ? O9 0.21270 0.25100 0.17010 1.00000 ? O10 0.11580 0.36710 0.41440 1.00000 ? Na 0.20800 0.00000 0.78800 0.21000 ? Ca 0.45600 0.00000 0.72800 0.11000 ? Ba 0.24420 0.50000 0.06350 0.08000 ? K1 0.24420 0.50000 0.06350 0.43000 ? K2 0.22000 0.00000 0.01000 0.10000 0.05000 O-H11 0.08600 0.00000 0.88600 0.27000 ? O-H12 0.39600 0.92000 0.07500 0.39000 ? O-H13 0.00000 0.50000 0.50000 0.40000 ? O-H14 0.10600 0.00000 0.11000 0.04000 ? 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 0.01520 0.03950 0.02140 -0.00230 0.00850 0.00170 Al1 0.01520 0.03950 0.02140 -0.00230 0.00850 0.00170 Si2 0.03000 0.02270 0.02670 -0.00070 0.01540 -0.00070 Al2 0.03000 0.02270 0.02670 -0.00070 0.01540 -0.00070 Si3 0.02690 0.03470 0.02280 -0.00180 0.01470 -0.00080 Al3 0.02690 0.03470 0.02280 -0.00180 0.01470 -0.00080 Si4 0.02190 0.03970 0.02160 -0.00520 0.01160 -0.00390 Al4 0.02190 0.03970 0.02160 -0.00520 0.01160 -0.00390 Si5 0.01900 0.03300 0.02100 0.00000 0.00720 0.00000 Al5 0.01900 0.03300 0.02100 0.00000 0.00720 0.00000 O1 0.08400 0.02600 0.05900 0.00000 0.00800 0.00000 O2 0.08200 0.08400 0.08000 -0.01800 0.06400 -0.03500 O3 0.04600 0.06000 0.03200 -0.01600 0.02400 -0.00900 O4 0.02900 0.06200 0.03800 0.00500 0.00800 0.01400 O5 0.10000 0.09800 0.10100 0.00000 0.09200 0.00000 O6 0.01900 0.04300 0.05100 -0.00200 0.01900 0.00300 O7 0.05900 0.06000 0.05300 0.00800 -0.00300 0.02400 O8 0.05300 0.06500 0.03500 0.00500 0.00800 0.02000 O9 0.03600 0.04000 0.03900 -0.01100 0.02300 0.00500 O10 0.04100 0.05900 0.06200 -0.01900 0.01400 0.00500 Na 0.15000 0.02000 0.12000 0.00000 0.10000 0.00000 Ca 0.05000 0.05000 0.07000 0.00000 0.01000 0.00000 Ba 0.09700 0.02300 0.08700 0.00000 0.04900 0.00000 K1 0.09700 0.02300 0.08700 0.00000 0.04900 0.00000 O-H11 0.04000 0.07000 0.16000 0.00000 -0.01000 0.00000 O-H12 0.26000 1.10000 0.56000 -0.36000 -0.18000 0.40000 O-H13 0.16000 0.10000 0.34000 0.00000 0.18000 0.00000