data_global _chemical_name_mineral 'Armenite' loop_ _publ_author_name 'Armbruster T' _journal_name_full 'American Mineralogist' _journal_volume 84 _journal_year 1999 _journal_page_first 92 _journal_page_last 101 _publ_section_title ; Si,Al ordering in the double-ring silicate armenite, BaCa2Al6Si9O30.2H2O: A single-crystal X-ray and 29Si MAS NMR study ; _database_code_amcsd 0002054 _chemical_formula_sum 'Ba Ca2 Si9 Al6 O32.11 H4' _cell_length_a 18.660 _cell_length_b 10.697 _cell_length_c 13.874 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2769.334 _exptl_crystal_density_diffrn 2.758 _symmetry_space_group_name_H-M 'P n c 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2+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 Ba 0.25003 0.75472 0.06890 1.00000 0.01475 Ca1 0.41820 0.24750 0.05160 1.00000 0.01406 Ca2 0.08250 0.25360 0.09310 1.00000 0.01406 SiTd1 0.29560 0.45810 0.20700 1.00000 0.00456 AlTd2 0.13020 -0.05120 -0.29700 1.00000 0.00887 SiTd3 0.58300 0.33210 0.20660 1.00000 0.00621 SiTd4 0.20810 0.04600 0.21030 1.00000 0.00975 AlTd5 0.37220 0.95600 0.20810 1.00000 0.00621 SiTd6 0.08570 0.66090 -0.29400 1.00000 0.00684 AlTd7 0.58890 0.33280 0.43520 1.00000 0.00785 AlTd8 0.08510 0.67250 -0.06620 1.00000 0.00811 SiTd9 0.28900 0.45470 0.43130 1.00000 0.00532 SiTdA 0.12520 0.53250 0.43240 1.00000 0.00773 SiTdB 0.37210 0.96020 0.43700 1.00000 0.00557 SiTdC 0.20900 0.45970 -0.06220 1.00000 0.00912 AlTc1 0.25110 0.25300 0.07190 1.00000 0.00608 AlTc2 0.00000 0.00000 0.06590 1.00000 0.00418 SiTc3 0.00000 0.50000 0.06740 1.00000 0.00431 SiTc4 0.50000 0.00000 0.07470 1.00000 0.01039 AlTc5 0.50000 0.50000 0.07460 1.00000 0.00988 O11 0.38510 0.99250 0.32760 1.00000 0.01267 O12 0.29410 0.42290 0.31910 1.00000 0.01646 O13 0.10770 -0.01040 -0.17800 1.00000 0.01267 O14 0.44150 0.66220 0.31880 1.00000 0.01393 O15 0.20490 0.08200 0.32450 1.00000 0.01393 O16 0.93970 0.16090 0.31660 1.00000 0.01520 O21 0.20790 0.49730 0.46040 1.00000 0.01267 O22 0.12490 0.79180 -0.32210 1.00000 0.01646 O23 0.11520 0.82340 -0.03760 1.00000 0.01393 O24 0.35640 0.56220 0.18630 1.00000 0.01393 O25 0.33800 0.92700 -0.03990 1.00000 0.01267 O26 0.14640 0.94550 0.18670 1.00000 0.01393 O27 0.38070 0.79950 0.17920 1.00000 0.01013 O28 0.21950 0.52040 0.17410 1.00000 0.01013 O29 0.29070 0.49940 -0.03530 1.00000 0.01520 O210 0.28310 0.98180 0.17960 1.00000 0.01520 O211 0.37840 0.68750 -0.03490 1.00000 0.01267 O212 0.16040 0.58060 -0.03860 1.00000 0.00975 O31 0.07000 0.46770 0.13240 1.00000 0.01140 O32 0.07180 0.44390 -0.50300 1.00000 0.00887 O33 0.19250 0.17080 0.14700 1.00000 0.00887 O34 -0.01830 0.12940 0.13620 1.00000 0.01520 O35 0.18760 0.33880 0.00420 1.00000 0.01013 O36 -0.01130 0.37360 0.00460 1.00000 0.01646 O37 0.48320 0.87640 0.00860 1.00000 0.00507 O38 0.48710 0.63730 0.14040 1.00000 0.00253 O39 0.31190 0.33500 0.14190 1.00000 0.01013 O310 0.30690 0.33520 0.49890 1.00000 0.01013 O311 0.43110 0.04440 0.13700 1.00000 0.01140 O312 0.42580 0.04050 0.50610 1.00000 0.01140 Wat1 0.42520 0.25160 0.37380 1.00000 0.02533 Wat2 0.07250 0.26350 0.26830 1.00000 0.03546 OCC 0.25500 0.75300 -0.19500 0.11000 0.02001