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: synthetic ; _database_code_amcsd 0003444 _chemical_formula_sum 'Na1.37 Si10.5 Al1.5 O28.86 H9.72' _cell_length_a 18.131 _cell_length_b 20.507 _cell_length_c 7.5221 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2796.810 _exptl_crystal_density_diffrn 1.991 _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 Na1(8MRc) 0.01180 -0.50730 0.51040 0.29000 0.02913 Na2(12MRc) 0.00000 0.00800 -0.22900 0.09000 0.04179 Na3(12MRc) 0.00000 0.20100 0.77400 0.26000 0.12501 Na4a(12MRc) 0.00000 0.07200 0.49500 0.21000 0.12501 Na4b(12MRc) 0.00000 0.08000 0.01900 0.23000 0.12501 SiT1 0.30243 0.07270 0.04241 0.84700 0.01401 AlT1 0.30243 0.07270 0.04241 0.12100 0.01401 SiT1* -0.30243 -0.07270 -0.04241 0.84700 0.01401 AlT1* -0.30243 -0.07270 -0.04241 0.12100 0.01401 SiT2 0.30335 0.30941 0.04531 0.84700 0.01467 AlT2 0.30335 0.30941 0.04531 0.12100 0.01467 SiT2* -0.30335 -0.30941 -0.04531 0.84700 0.01467 AlT2* -0.30335 -0.30941 -0.04531 0.12100 0.01467 SiT3 0.08689 0.38261 0.25000 0.84700 0.01210 AlT3 0.08689 0.38261 0.25000 0.12100 0.01210 SiT4 0.08638 0.22709 0.25000 0.84700 0.01254 AlT4 0.08638 0.22709 0.25000 0.12100 0.01254 SiT1B 0.30243 0.07270 -0.04241 0.02800 0.03002 AlT1B 0.30243 0.07270 -0.04241 0.00400 0.03002 SiT1B* -0.30243 -0.07270 0.04241 0.02800 0.03002 AlT1B* -0.30243 -0.07270 0.04241 0.00400 0.03002 SiT2B -0.30335 -0.30941 0.04531 0.02800 0.03002 AlT2B -0.30335 -0.30941 0.04531 0.00400 0.03002 SiT2B* 0.30335 0.30941 -0.04531 0.02800 0.03002 AlT2B* 0.30335 0.30941 -0.04531 0.00400 0.03002 SiT3B 0.08689 0.38261 0.75000 0.02800 0.03002 AlT3B 0.08689 0.38261 0.75000 0.00400 0.03002 SiT4B 0.08638 0.22709 0.75000 0.02800 0.03002 AlT4B 0.08638 0.22709 0.75000 0.00400 0.03002 O1 0.12280 0.41515 0.42840 0.96800 0.03572 O1* -0.12280 -0.41515 -0.42840 0.96800 0.03572 O2 0.12248 0.19422 0.42660 0.96800 0.03217 O2* -0.12248 -0.19422 -0.42660 0.96800 0.03217 O3 -0.23715 -0.12207 -0.98870 0.96800 0.04357 O3* 0.23715 0.12207 0.98870 0.96800 0.04357 O4 0.09830 0.30462 0.24800 0.96800 0.04167 O5 0.17000 0.19370 0.75000 0.96800 0.04015 O6 0.17500 0.42050 0.75000 0.96800 0.03116 O7 0.27080 0.00000 0.00000 0.96800 0.03027 O8a 0.24010 0.26020 0.53200 0.25000 0.02102 O8b -0.24010 -0.26020 -0.53200 0.25000 0.02102 O8c 0.24460 0.25210 0.48000 0.25000 0.02102 O8d -0.24460 -0.25210 -0.48000 0.25000 0.02102 O9 0.00000 0.40340 0.25000 0.96800 0.02837 O10 0.00000 0.20690 0.25000 0.96800 0.02837 O1B 0.12280 0.41515 -0.42840 0.03200 0.03002 O1B* -0.12280 -0.41515 0.42840 0.03200 0.03002 O2B 0.12248 0.19422 -0.42660 0.03200 0.03002 O2B* -0.12248 -0.19422 0.42660 0.03200 0.03002 O3B -0.23715 -0.12207 0.98870 0.03200 0.03002 O3B* 0.23715 0.12207 -0.98870 0.03200 0.03002 O4B 0.09830 0.30462 -0.24800 0.03200 0.03002 O5B 0.17000 0.19370 0.25000 0.03200 0.03002 O6B 0.17500 0.42050 0.25000 0.03200 0.03002 O7B 0.27080 0.00000 0.50000 0.03200 0.03002 O9B 0.00000 0.40340 0.75000 0.03200 0.03002 O10B 0.00000 0.20690 0.75000 0.03200 0.03002 Wat1(8MRb) 0.00000 0.43440 0.75400 1.00000 0.07852 Wat2(12MRc) 0.12800 -0.01510 0.22200 0.31000 0.10005 Wat3(12MRc) 0.50000 0.33200 0.26900 0.40000 0.10005 Wat4(12MRc) 0.11100 -0.01900 0.01800 0.22000 0.10005 Wat5(12MRc) 0.10300 -0.04000 0.35400 0.27000 0.10005 Wat6(8MRb) 0.50000 0.22300 0.30200 0.32000 0.10005 Wat7(12MRc) 0.50000 0.38300 0.37900 0.22000 0.10005 Wat8(8MRb) 0.45500 0.19000 0.19500 0.24000 0.10005 Wat9(12MRc) 0.50000 0.32100 0.12800 0.20000 0.10005 Wat10(12MRc) 0.50000 0.44700 -0.20500 0.18000 0.10005 Wat11(12MRc) 0.50000 0.38800 0.01700 0.46000 0.10005 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 SiT1 0.01870 0.01260 0.01070 0.00170 0.00170 0.00130 AlT1 0.01870 0.01260 0.01070 0.00170 0.00170 0.00130 SiT1' 0.01870 0.01260 0.01070 0.00170 0.00170 0.00130 AlT1' 0.01870 0.01260 0.01070 0.00170 0.00170 0.00130 SiT2 0.01740 0.01490 0.01170 0.00330 0.00070 -0.00110 AlT2 0.01740 0.01490 0.01170 0.00330 0.00070 -0.00110 SiT2' 0.01740 0.01490 0.01170 0.00330 0.00070 -0.00110 AlT2' 0.01740 0.01490 0.01170 0.00330 0.00070 -0.00110 SiT3 0.01080 0.01320 0.01230 -0.00160 0.00000 0.00000 AlT3 0.01080 0.01320 0.01230 -0.00160 0.00000 0.00000 SiT4 0.01020 0.01300 0.01450 0.00120 0.00000 0.00000 AlT4 0.01020 0.01300 0.01450 0.00120 0.00000 0.00000 O1 0.03050 0.05230 0.02420 -0.00860 -0.00940 -0.00720 O1' 0.03050 0.05230 0.02420 -0.00860 -0.00940 -0.00720 O2 0.02820 0.04320 0.02520 -0.00230 -0.00930 0.00870 O2' 0.02820 0.04320 0.02520 -0.00230 -0.00930 0.00870 O3 0.05020 0.03320 0.04720 0.02290 -0.00720 0.00630 O3' 0.05020 0.03320 0.04720 0.02290 -0.00720 0.00630 O4 0.03500 0.01460 0.07600 0.00300 0.02100 0.01700 O5 0.04400 0.06100 0.01500 0.01900 -0.01600 -0.01700 O6 0.04000 0.04100 0.01180 -0.00710 0.00000 0.00000 O7 0.03330 0.01930 0.03820 0.00000 0.00000 -0.00610 O9 0.01490 0.03300 0.03800 0.00000 0.00000 0.01900 O10 0.01270 0.03100 0.04200 0.00000 0.00000 0.00000 Wat1(8MRb) 0.06200 0.09700 0.07800 0.00000 0.00000 -0.04200