data_global _chemical_name_mineral 'Harmotome' loop_ _publ_author_name 'Stuckenschmidt E' 'Fuess H' 'Kvick A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 2 _journal_year 1990 _journal_page_first 861 _journal_page_last 874 _publ_section_title ; Investigation of the structure of harmotome by X-ray (293 K, 100 K) and neutron diffraction (15 K) Sample: 15 K ; _database_code_amcsd 0006411 _chemical_formula_sum 'Ba Si5.34 Al2.22 O21.84 H11.16' _cell_length_a 9.884 _cell_length_b 14.100 _cell_length_c 8.655 _cell_angle_alpha 90 _cell_angle_beta 124.59 _cell_angle_gamma 90 _cell_volume 992.986 _exptl_crystal_density_diffrn 2.368 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+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 Ba 0.82710 0.25000 0.19450 1.00000 0.00874 SiT1 0.73220 0.00520 0.29130 0.63000 0.00456 AlT1 0.73220 0.00520 0.29130 0.30000 0.00456 SiT2 0.41500 0.13870 0.04090 0.72000 0.00697 AlT2 0.41500 0.13870 0.04090 0.25000 0.00697 SiT3 0.04630 0.02810 0.28380 0.61000 0.00583 AlT3 0.04630 0.02810 0.28380 0.33000 0.00583 SiT4 0.08970 0.14140 0.01170 0.71000 0.00595 AlT4 0.08970 0.14140 0.01170 0.23000 0.00595 O1 0.05540 0.12320 0.17490 1.00000 0.01254 O2 0.67260 0.59550 0.17250 1.00000 0.01824 O3 0.58670 0.08540 0.19450 1.00000 0.02356 O4 0.02030 0.93000 0.16600 1.00000 0.01545 O5 0.89040 0.05260 0.29930 1.00000 0.01229 O6 0.28770 0.37040 0.10730 1.00000 0.01798 O7 0.78200 0.51950 0.50450 1.00000 0.01684 O8 0.53660 0.75000 0.96140 1.00000 0.01786 O9 0.02920 0.25000 0.93160 1.00000 0.01482 O10 0.84630 0.75000 0.45550 1.00000 0.02419 H1 0.20430 0.19690 0.62380 1.00000 0.03787 O20 0.19280 0.75000 0.49420 1.00000 0.03014 H2 0.27020 0.70650 0.50200 0.39000 0.07688 H22 0.11310 0.75000 0.36560 1.00000 0.06687 O30 0.33300 0.63730 0.12800 1.00000 0.03952 H3 0.45380 0.62420 0.15460 0.45000 0.05725 H33 0.37920 0.64020 0.24290 0.92000 0.13564 H333 0.27530 0.59250 0.14960 0.60000 0.15426 O40 0.41650 0.20350 0.49280 0.21000 0.05864 H40 0.42050 0.16650 0.38260 0.66000 0.15186 H400 0.31990 0.21900 0.48500 0.21000 0.05560 O41 0.53180 0.25000 0.49130 0.18000 0.04990 O50 0.46810 0.55140 0.46070 0.45000 0.10943 H50 0.40420 0.53480 0.48490 0.43000 0.10322 H500 0.41900 0.02760 0.50730 0.42000 0.12171 O51 0.40620 0.63500 0.46810 0.17000 0.04357 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 Ba 0.00950 0.00700 0.00980 0.00000 0.00410 0.00000 SiT1 0.00510 0.00570 0.00290 0.00280 0.00170 0.00000 AlT1 0.00510 0.00570 0.00290 0.00280 0.00170 0.00000 SiT2 0.00560 0.00590 0.00920 0.00060 0.00410 -0.00070 AlT2 0.00560 0.00590 0.00920 0.00060 0.00410 -0.00070 SiT3 0.00810 0.00360 0.00580 -0.00350 0.00340 -0.00170 AlT3 0.00810 0.00360 0.00580 -0.00350 0.00340 -0.00170 SiT4 0.00750 0.00510 0.00540 -0.00080 0.00550 0.00140 AlT4 0.00750 0.00510 0.00540 -0.00080 0.00550 0.00140 O1 0.01550 0.01030 0.01170 -0.00350 0.00990 -0.00250 O2 0.02440 0.01670 0.01360 0.00760 0.01140 0.00540 O3 0.02060 0.02570 0.02430 0.01370 0.00960 0.00620 O4 0.02030 0.01240 0.01360 -0.00360 0.01110 -0.00530 O5 0.01360 0.01160 0.01160 0.00070 0.00820 0.00080 O6 0.01200 0.02410 0.01760 -0.00160 0.00990 -0.00500 O7 0.01200 0.02490 0.01380 -0.00070 0.00690 -0.00350 O8 0.01650 0.01080 0.02630 0.00000 0.01580 0.00000 O9 0.01610 0.01060 0.01770 0.00000 0.00980 0.00000 O10 0.04060 0.01650 0.01510 0.00000 0.00270 0.00000 H1 0.04180 0.02520 0.04640 0.00080 0.01090 0.00840 O20 0.03040 0.04580 0.01420 0.00000 0.00300 0.00000 H2 0.00690 0.12900 0.03310 0.05500 0.03300 0.01660 H22 0.03990 0.14000 0.02070 0.00000 0.00560 0.00000 O30 0.03810 0.05390 0.02630 0.00940 0.00770 0.02040 H3 0.05710 0.06200 0.05250 0.02040 0.03660 0.01880 H33 0.10800 0.25300 0.04560 0.09000 0.05170 0.07000 H333 0.17900 0.21000 0.07400 -0.12300 -0.01900 0.08100 O40 0.02230 0.12900 0.02410 0.03460 0.01700 0.00430 H40 0.15160 0.24600 0.05900 -0.04000 0.05900 -0.03100 H400 0.04400 0.06700 0.05500 0.01500 0.01700 0.00100 O41 0.01410 0.11300 0.00330 0.00000 0.00680 0.00000 O50 0.04540 0.24100 0.04210 0.05900 0.03110 0.03100 H50 0.08400 0.14800 0.07800 0.00400 0.03100 0.07600 H500 0.06200 0.23600 0.06700 -0.06900 0.03800 -0.07500 O51 0.05400 0.04600 0.03130 -0.00500 0.03000 -0.00050