data_global _chemical_name_mineral 'Analcime' loop_ _publ_author_name 'Pechar F' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 184 _journal_year 1988 _journal_page_first 63 _journal_page_last 69 _publ_section_title ; The crystal structure of natural monoclinic analcime (NaAlSi2O6*H2O) Note: z(H1) adjusted to match reported bond angle ; _database_code_amcsd 0010978 _chemical_compound_source 'Husa u Marcinova, Bohemia, Czech Republic' _chemical_formula_sum 'Na1.8 Al1.8 Si4 O14 H4' _cell_length_a 13.689 _cell_length_b 13.676 _cell_length_c 13.665 _cell_angle_alpha 90 _cell_angle_beta 90.38 _cell_angle_gamma 90 _cell_volume 2558.179 _exptl_crystal_density_diffrn 2.235 _symmetry_space_group_name_H-M 'I 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' '-x,-y,-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 Na1 0.13180 0.99970 0.25610 0.45000 Na2 0.25000 0.12030 0.00000 0.90000 Na3 0.75000 0.37630 0.00000 0.90000 Na4 0.01150 0.24740 0.11600 0.45000 Al1 0.17530 0.41120 0.13700 0.90000 Al2 -0.15260 0.08560 0.11760 0.90000 Si1 0.11220 0.15800 0.41750 1.00000 Si2 0.42210 0.13100 0.15990 1.00000 Si3 -0.12860 0.33810 0.40560 1.00000 Si4 -0.40290 0.37280 0.16820 1.00000 O1 0.10990 0.34340 0.22740 1.00000 O2 -0.09050 0.14640 0.21500 1.00000 O3 0.11660 0.36240 0.03400 1.00000 O4 -0.09830 0.14990 0.02090 1.00000 O5 0.20290 0.11650 0.35750 1.00000 O6 -0.22370 0.39990 0.37960 1.00000 O7 0.16450 0.53570 0.14520 1.00000 O8 -0.12820 0.96260 0.11370 1.00000 O9 0.39760 0.22430 0.08910 1.00000 O10 -0.35560 0.27800 0.11440 1.00000 O11 0.01320 0.11040 0.37200 1.00000 O12 -0.04050 0.37820 0.33610 1.00000 Ow13 0.13440 0.12640 0.13480 1.00000 Ow14 0.88580 0.37030 0.11690 1.00000 H1 0.08990 0.09490 0.08960 1.00000 H2 0.17900 0.16100 0.09200 1.00000 H3 0.84130 0.33880 0.07190 1.00000 H4 0.93530 0.40180 0.07890 1.00000 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 Na1 0.01000 0.01020 0.01210 -0.00080 -0.00130 -0.00170 Na2 0.01100 0.00850 0.01290 0.00290 0.00000 -0.00450 Na3 0.01740 0.00860 0.00800 -0.00080 0.00240 0.00200 Na4 0.01250 0.01100 0.01380 0.00280 0.00120 0.00480 Al1 0.00580 0.00560 0.00720 0.00010 0.00050 -0.00040 Al2 0.00620 0.00530 0.00760 -0.00050 0.00080 -0.00030 Si1 0.00640 0.00680 0.00610 0.00020 -0.00010 0.00000 Si2 0.00490 0.00640 0.00750 -0.00020 -0.00030 -0.00100 Si3 0.00490 0.00640 0.00650 -0.00180 0.00090 0.00010 Si4 0.00650 0.00690 0.00620 0.00010 -0.00010 0.00000 O1 0.01720 0.00840 0.00790 -0.00060 0.00220 0.00180 O2 0.01970 0.00810 0.01120 -0.00050 -0.00270 -0.00280 O3 0.00540 0.00700 0.01310 -0.00130 -0.00110 -0.00110 O4 0.00700 0.00760 0.01400 -0.00220 0.00020 0.00060 O5 0.01100 0.00850 0.01290 0.00290 0.00000 -0.00450 O6 0.01250 0.01100 0.01390 0.00290 0.00180 0.00500 O7 0.00820 0.00970 0.01540 0.00170 -0.00420 -0.00050 O8 0.00930 0.01260 0.01350 0.00300 0.00440 0.00070 O9 0.00950 0.01670 0.01210 -0.00190 0.00360 0.00160 O10 0.00790 0.01710 0.00870 0.00000 -0.00060 -0.00260 O11 0.00940 0.01280 0.01360 0.00320 0.00420 0.00080 O12 0.00710 0.00780 0.01420 -0.00240 0.00040 0.00080 Ow13 0.02800 0.04210 0.02070 -0.00680 0.01080 -0.01010 Ow14 0.01590 0.01370 0.04340 0.00050 -0.00440 0.00490 H1 0.04000 0.05340 0.03450 -0.00140 0.01800 0.00420 H2 0.04630 0.06810 0.04450 -0.01410 0.00530 -0.01720 H3 0.02620 0.05790 0.06810 0.00120 0.00310 0.00420 H4 0.04720 0.02050 0.04750 0.00200 -0.00870 -0.00010