data_global _chemical_name_mineral 'Mordenite' loop_ _publ_author_name 'Simoncic P' 'Armbruster T' _journal_name_full 'American Mineralogist' _journal_volume 89 _journal_year 2004 _journal_page_first 421 _journal_page_last 431 _publ_section_title ; Peculiarity and defect structure of the natural and synthetic zeolite mordenite: A single-crystal X-ray study Sample: natural ; _database_code_amcsd 0003443 _chemical_formula_sum 'K.24 Ca.466 Na.69 Si10.044 Al1.956 O31.18 H14.36' _cell_length_a 18.096 _cell_length_b 20.473 _cell_length_c 7.515 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2784.153 _exptl_crystal_density_diffrn 2.128 _symmetry_space_group_name_H-M 'C m c 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,z' '1/2-x,1/2+y,z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+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(12MRc) 0.00000 0.18800 0.78200 0.24000 0.08486 Ca(8MRc) 0.00000 0.50000 0.50000 0.46600 0.06193 Na1a(12MRc) 0.00000 -0.02210 0.26700 0.24000 0.04306 Na1b(12MRc) 0.00000 -0.02100 0.16600 0.10000 0.03040 Na2a(12MRc) 0.00000 0.15200 0.69100 0.24000 0.10005 Na2b(12MRc) 0.00000 0.13000 0.53600 0.11000 0.08232 SiT1 0.30126 0.07249 0.04190 0.81400 0.01494 SiT1* -0.30126 -0.07249 -0.04190 0.81400 0.01494 SiT2 0.30343 0.30905 0.04570 0.81400 0.01672 SiT2* -0.30343 -0.30905 -0.04570 0.81400 0.01672 SiT3 0.08719 0.38323 0.25000 0.81400 0.01355 SiT4 0.08636 0.22720 0.25000 0.81400 0.01444 AlT1 0.30126 0.07249 0.04190 0.15900 0.01494 AlT1* -0.30126 -0.07249 -0.04190 0.15900 0.01494 AlT2 0.30343 0.30905 0.04570 0.15900 0.01672 AlT2* -0.30343 -0.30905 -0.04570 0.15900 0.01672 AlT3 0.08719 0.38323 0.25000 0.15900 0.01355 AlT4 0.08636 0.22720 0.25000 0.15900 0.01444 SiT1B 0.30126 0.07249 -0.04190 0.02300 0.03002 SiT1B* -0.30126 -0.07249 0.04190 0.02300 0.03002 SiT2B -0.30343 -0.30905 0.04570 0.02300 0.03002 SiT2B* 0.30343 0.30905 -0.04570 0.02300 0.03002 SiT3B 0.08719 0.38323 0.75000 0.02300 0.03002 SiT4B 0.08636 0.22720 0.75000 0.02300 0.03002 AlT1B 0.30126 0.07249 -0.04190 0.00400 0.03002 AlT1B* -0.30126 -0.07249 0.04190 0.00400 0.03002 AlT2B -0.30343 -0.30905 0.04570 0.00400 0.03002 AlT2B* 0.30343 0.30905 -0.04570 0.00400 0.03002 AlT3B 0.08719 0.38323 0.75000 0.00400 0.03002 AlT4B 0.08636 0.22720 0.75000 0.00400 0.03002 O1 0.12390 0.41610 0.42900 0.97300 0.03584 O1* -0.12390 -0.41610 -0.42900 0.97300 0.03584 O2 0.12280 0.19410 0.42680 0.97300 0.03686 O2* -0.12280 -0.19410 -0.42680 0.97300 0.03686 O3 0.23720 0.12270 0.98580 0.97300 0.04483 O3* -0.23720 -0.12270 -0.98580 0.97300 0.04483 O4 0.09760 0.30480 0.23200 0.97300 0.03420 O5 0.16980 0.19490 0.75000 0.97300 0.04217 O6 0.17770 0.42030 0.75000 0.97300 0.03356 O7 0.26860 0.00000 0.00000 0.97300 0.03065 O8a 0.24010 0.25970 0.52900 0.25000 0.02153 O8b -0.24010 -0.25970 -0.52900 0.25000 0.02153 O8b 0.24500 0.25100 0.47500 0.25000 0.02153 O8d -0.24500 -0.25100 -0.47500 0.25000 0.02153 O9 0.00000 0.40580 0.25000 0.97300 0.02698 O10 0.00000 0.20540 0.25000 0.97300 0.03166 O1B 0.12390 0.41610 -0.42900 0.02700 0.03002 O1B* -0.12390 -0.41610 0.42900 0.02700 0.03002 O2B 0.12280 0.19410 -0.42680 0.02700 0.03002 O2B* -0.12280 -0.19410 0.42680 0.02700 0.03002 O3B 0.23720 0.12270 -0.98580 0.02700 0.03002 O3B* -0.23720 -0.12270 0.98580 0.02700 0.03002 O4B 0.09760 0.30480 -0.23200 0.02700 0.03002 O5B 0.16980 0.19490 0.25000 0.02700 0.03002 O6B 0.17770 0.42030 0.25000 0.02700 0.03002 O7B 0.26860 0.00000 0.50000 0.02700 0.03002 O9B 0.00000 0.40580 0.75000 0.02700 0.03002 O10B 0.00000 0.20540 0.75000 0.02700 0.03002 Wat1(8MRb) 0.00000 0.43150 0.75100 1.00000 0.08739 Wat2(12MRc) 0.36900 0.49200 0.75000 0.08000 0.06206 Wat3(12MRc) 0.37340 0.52900 0.71500 0.53000 0.08739 Wat4(12MRc) 0.00000 0.07100 0.06400 0.80000 0.12994 Wat5(12MRc) 0.09100 0.06000 -0.16800 0.23000 0.11627 Wat6(8MRb) 0.03300 0.30200 0.69400 0.52000 0.23051 Wat7(12MRc) 0.04200 0.06500 0.46500 0.50000 0.14058 Wat8(12MRc) 0.00000 0.09300 -0.08000 0.42000 0.14312 Wat9(12MRc) -0.10500 0.02100 -0.06400 0.30000 0.14438 Wat10(12MRc) 0.40300 0.45300 0.82000 0.32000 0.24190 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 Ca(8MRc) 0.05600 0.06500 0.06500 0.00000 0.00000 -0.03700 SiT1 0.01920 0.01540 0.01030 0.00180 0.00180 0.00080 SiT1' 0.01920 0.01540 0.01030 0.00180 0.00180 0.00080 SiT2 0.02080 0.01720 0.01210 0.00370 0.00120 -0.00130 SiT2' 0.02080 0.01720 0.01210 0.00370 0.00120 -0.00130 SiT3 0.01170 0.01580 0.01320 -0.00170 0.00000 0.00000 SiT4 0.01190 0.01620 0.01530 0.00130 0.00000 0.00000 AlT1 0.01920 0.01540 0.01030 0.00180 0.00180 0.00080 AlT1' 0.01920 0.01540 0.01030 0.00180 0.00180 0.00080 AlT2 0.02080 0.01720 0.01210 0.00370 0.00120 -0.00130 AlT2' 0.02080 0.01720 0.01210 0.00370 0.00120 -0.00130 AlT3 0.01170 0.01580 0.01320 -0.00170 0.00000 0.00000 AlT4 0.01190 0.01620 0.01530 0.00130 0.00000 0.00000 O1 0.03000 0.05500 0.02300 -0.00700 -0.00800 -0.00600 O1' 0.03000 0.05500 0.02300 -0.00700 -0.00800 -0.00600 O2 0.03200 0.05100 0.02800 0.00000 -0.00900 0.01000 O2' 0.03200 0.05100 0.02800 0.00000 -0.00900 0.01000 O3 0.05200 0.03500 0.04700 0.02100 -0.00600 0.00500 O3' 0.05200 0.03500 0.04700 0.02100 -0.00600 0.00500 O4 0.03600 0.01900 0.04800 -0.00200 0.01100 0.00100 O5 0.05200 0.05700 0.01600 0.01700 -0.02000 0.00800 O6 0.04500 0.04200 0.01300 -0.00800 0.00000 0.00000 O7 0.03300 0.02100 0.03800 0.00000 0.00000 -0.00500 O9 0.01500 0.03000 0.03600 0.00000 0.00000 -0.01000 O10 0.01900 0.02900 0.04700 0.00000 0.00000 0.00000 Wat1(8MRb) 0.05000 0.08000 0.13300 0.00000 0.00000 -0.05000