data_global _chemical_name_mineral 'Erionite-K' loop_ _publ_author_name 'Giacobbe C' 'Moliterni A' 'Di Giuseppe D' 'Malferrari D' 'Wright J P' 'Mattioli M' 'Raneri S' 'Giannini C' 'Fornasini L' 'Mugnaioli E' 'Ballirano P' 'Gualtieri A F' _journal_name_full 'IUCrJ' _journal_volume 10 _journal_year 2023 _journal_page_first 397 _journal_page_last 410 _publ_section_title ; The crystal structure of the killer fibre erionite from Tuzkoy (Cappadocia, Turkey) ; _database_code_amcsd 0021233 _chemical_compound_source 'Tuzkoy, Cappadocia, Turkey' _chemical_formula_sum 'K1.315 Ca1.312 Na.066 Mg.3 (Si14.28 Al3.72) O53.4 H34.8' _cell_length_a 13.2708 _cell_length_b 13.2708 _cell_length_c 15.0958 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2302.401 _exptl_crystal_density_diffrn 2.169 _symmetry_space_group_name_H-M 'P 63/m m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' '-y,-x,z' 'y,x,-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x,x-y,z' '-x,-x+y,-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x+y,y,z' 'x-y,-y,-z' '-x,-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 K1 0.00000 0.00000 0.25000 1.00000 0.03410 K2 0.50000 0.00000 0.00000 0.10500 0.15200 Ca1 0.33333 0.66667 0.40160 0.39000 0.29000 Ca2 0.66667 0.33333 0.41860 0.20600 0.13200 Na2 0.66667 0.33333 0.41860 0.03300 0.13200 Ca3 0.66667 0.33333 0.29510 0.06000 0.08400 Mg3 0.66667 0.33333 0.29510 0.15000 0.08400 Si1 0.23398 0.99978 0.10458 0.86000 0.01727 Al1 0.23398 0.99978 0.10458 0.14000 0.01727 Si2 0.33174 0.90620 0.25000 0.66000 0.01480 Al2 0.33174 0.90620 0.25000 0.34000 0.01480 O1 0.32241 0.97215 0.16106 1.00000 0.03650 O2 0.09775 0.90225 0.12617 1.00000 0.03180 O3 0.25212 0.12606 0.13523 1.00000 0.03360 O4 0.26497 0.00000 0.00000 1.00000 0.03250 O5 0.23098 0.76902 0.25000 1.00000 0.03610 O6 0.45857 0.91710 0.25000 1.00000 0.03460 Wat1 0.50600 0.25290 0.50490 0.62000 0.36000 Wat2 0.51300 0.25650 0.20300 0.35000 0.12300 Wat3 0.83700 0.41860 0.37590 0.61000 0.24400 Wat4 0.48500 0.24200 0.25000 0.30000 0.11600 Wat5 0.33333 0.66667 0.25000 0.12000 0.14000 Wat6 0.44870 0.89700 -0.01200 0.50000 0.39000 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 K1 0.03550 0.03550 0.03130 0.01780 0.00000 0.00000 K2 0.08200 0.23000 0.19000 0.12000 -0.03200 -0.06000 Ca1 0.31000 0.31000 0.25000 0.15500 0.00000 0.00000 Ca2 0.08400 0.08400 0.22800 0.04200 0.00000 0.00000 Na2 0.08400 0.08400 0.22800 0.04200 0.00000 0.00000 Ca3 0.03800 0.03800 0.17600 0.01890 0.00000 0.00000 Mg3 0.03800 0.03800 0.17600 0.01890 0.00000 0.00000 Si1 0.02240 0.01740 0.01290 0.01061 -0.00166 0.00090 Al1 0.02240 0.01740 0.01290 0.01061 -0.00166 0.00090 Si2 0.01350 0.01720 0.01570 0.00910 0.00000 0.00000 Al2 0.01350 0.01720 0.01570 0.00910 0.00000 0.00000 O1 0.03930 0.04850 0.03040 0.02850 -0.00080 0.01070 O2 0.02620 0.02620 0.03520 0.00710 0.00190 -0.00190 O3 0.05230 0.02930 0.02700 0.02620 -0.00700 -0.00350 O4 0.04210 0.03750 0.01640 0.01870 -0.00020 -0.00040 O5 0.02410 0.02410 0.05480 0.00820 0.00000 0.00000 O6 0.02330 0.04390 0.04340 0.02200 0.00000 0.00000 Wat1 0.17000 0.47000 0.34000 0.08700 0.04800 0.02400 Wat2 0.06600 0.13800 0.14000 0.03300 -0.02700 -0.01400 Wat3 0.29000 0.22300 0.24000 0.14700 0.09800 0.04900 Wat4 0.10000 0.16000 0.06000 0.04900 0.00000 0.00000 Wat5 0.09000 0.09000 0.23000 0.04000 0.00000 0.00000 Wat6 0.17700 0.47000 0.63000 0.24000 -0.04000 -0.09000