data_global _chemical_name_mineral 'Katayamalite' loop_ _publ_author_name 'Andrade M B' 'Doell D' 'Downs R T' 'Yang H' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 69 _journal_year 2013 _journal_page_first i41 _journal_page_last i41 _publ_section_title ; Redetermination of katayamalite, KLi3Ca7Ti2(SiO3)12(OH)2 ; _database_code_amcsd 0019864 _chemical_compound_source 'Iwagi Island, Inland Sea, Ehime Prefecture, Japan' _chemical_formula_sum 'K.89 Na.12 Li3 Ca7 (Ti1.8 Zr.14 Fe.04 Sn.02) Si12 O37.4 F.4 H1.4' _cell_length_a 16.9093 _cell_length_b 9.7287 _cell_length_c 20.9019 _cell_angle_alpha 90 _cell_angle_beta 112.396 _cell_angle_gamma 90 _cell_volume 3179.122 _exptl_crystal_density_diffrn 2.898 _symmetry_space_group_name_H-M 'C 1 2/c 1' 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,1/2-z' '1/2-x,1/2+y,1/2-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 K 0.00000 0.07120 0.25000 0.89000 0.03610 Na 0.00000 0.07120 0.25000 0.12000 0.03610 Li1 0.50000 0.08350 0.25000 1.00000 0.01670 Li2 0.24580 0.31800 0.24860 1.00000 0.01850 Ca1 0.22009 -0.07260 0.51311 1.00000 0.01101 Ca2 0.14530 0.28347 0.50710 1.00000 0.01108 Ca3 0.07248 0.63859 0.50005 1.00000 0.01062 Ca4 0.00000 0.00000 0.50000 1.00000 0.01050 Ti 0.33450 0.07041 0.25164 0.90000 0.00591 Zr 0.33450 0.07041 0.25164 0.07000 0.00591 Fe 0.33450 0.07041 0.25164 0.02000 0.00591 Sn 0.33450 0.07041 0.25164 0.01000 0.00591 Si1 0.61419 0.26505 0.36044 1.00000 0.00846 Si2 0.43082 0.32346 0.35974 1.00000 0.00856 Si3 0.36872 0.63501 0.35927 1.00000 0.00838 Si4 0.49109 0.88012 0.36047 1.00000 0.00828 Si5 0.67395 0.81556 0.35909 1.00000 0.00837 Si6 0.73864 0.50791 0.36208 1.00000 0.00839 O1 0.65854 0.40272 0.34511 1.00000 0.01480 O2 0.65931 0.22314 0.44096 1.00000 0.01230 O3 0.61303 0.14415 0.30807 1.00000 0.01220 O4 0.51486 0.31007 0.34026 1.00000 0.01390 O5 0.35276 0.23886 0.30523 1.00000 0.01180 O6 0.45262 0.28303 0.43917 1.00000 0.01430 O7 0.40985 0.48821 0.35090 1.00000 0.01630 O8 0.27342 0.65293 0.30411 1.00000 0.01330 O9 0.37854 0.65030 0.43848 1.00000 0.01390 O10 0.42704 0.74837 0.34065 1.00000 0.01390 O11 0.52072 0.92080 0.44086 1.00000 0.01240 O12 0.44828 0.00452 0.30824 1.00000 0.01170 O13 0.57262 0.82069 0.34535 1.00000 0.01510 O14 0.72871 0.85392 0.43847 1.00000 0.01360 O15 0.69498 0.90701 0.30395 1.00000 0.01200 O16 0.69232 0.65696 0.34465 1.00000 0.01530 O17 0.78572 0.47659 0.30994 1.00000 0.01170 O18 0.80132 0.49800 0.44276 1.00000 0.01270 O19 0.10128 0.06920 0.45750 0.70000 8.01320 F19 0.10128 0.06920 0.45750 0.20000 3.01320 H1 0.09700 0.07400 0.42380 0.70000 8.01600 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 K 0.03520 0.03420 0.04100 0.00000 0.01700 0.00000 Na 0.03520 0.03420 0.04100 0.00000 0.01700 0.00000 Li1 0.00600 0.02700 0.01600 0.00000 0.00400 0.00000 Li2 0.01600 0.01500 0.02300 0.00260 0.00600 -0.00200 Ca1 0.00840 0.01010 0.01560 0.00000 0.00570 -0.00020 Ca2 0.00810 0.01040 0.01550 0.00035 0.00530 0.00020 Ca3 0.00790 0.01070 0.01420 -0.00007 0.00540 0.00020 Ca4 0.00720 0.01010 0.01420 0.00000 0.00420 -0.00080 Ti 0.00370 0.00629 0.00810 0.00022 0.00263 0.00032 Zr 0.00370 0.00629 0.00810 0.00022 0.00263 0.00032 Fe 0.00370 0.00629 0.00810 0.00022 0.00263 0.00032 Sn 0.00370 0.00629 0.00810 0.00022 0.00263 0.00032 Si1 0.00580 0.00920 0.01100 -0.00050 0.00400 -0.00090 Si2 0.00560 0.00910 0.01070 0.00010 0.00290 -0.00080 Si3 0.00520 0.00860 0.01080 -0.00020 0.00260 0.00000 Si4 0.00490 0.00960 0.01010 -0.00010 0.00270 0.00090 Si5 0.00650 0.00850 0.01120 0.00050 0.00460 0.00060 Si6 0.00680 0.00840 0.01120 -0.00030 0.00470 -0.00020 O1 0.01240 0.01300 0.02020 -0.00470 0.00760 0.00070 O2 0.01070 0.01430 0.01230 0.00030 0.00520 -0.00060 O3 0.00960 0.01300 0.01550 -0.00040 0.00650 -0.00360 O4 0.00690 0.01850 0.01760 0.00240 0.00600 0.00040 O5 0.00760 0.01300 0.01290 -0.00050 0.00220 -0.00180 O6 0.01250 0.01630 0.01440 -0.00100 0.00520 -0.00030 O7 0.01340 0.00880 0.02740 0.00250 0.00850 -0.00070 O8 0.00630 0.01390 0.01740 -0.00130 0.00210 0.00100 O9 0.01190 0.01630 0.01320 -0.00130 0.00450 0.00000 O10 0.00990 0.01540 0.01770 -0.00370 0.00670 0.00170 O11 0.01120 0.01340 0.01300 -0.00060 0.00500 -0.00090 O12 0.00680 0.01330 0.01490 0.00060 0.00420 0.00230 O13 0.00680 0.01720 0.02330 0.00180 0.00810 0.00040 O14 0.01280 0.01430 0.01330 0.00000 0.00450 -0.00040 O15 0.01280 0.01090 0.01440 0.00190 0.00740 0.00300 O16 0.01830 0.01030 0.02070 0.00380 0.01100 0.00050 O17 0.01240 0.01210 0.01460 0.00060 0.00920 0.00000 O18 0.01140 0.01550 0.01070 0.00080 0.00380 -0.00010 O19 0.01430 0.01520 0.01400 -0.00010 0.00590 -0.00080 F19 0.01430 0.01520 0.01400 -0.00010 0.00590 -0.00080