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: 293 K ; _database_code_amcsd 0006409 _chemical_formula_sum 'Ba (Si5.92 Al2.08) O23' _cell_length_a 9.8688 _cell_length_b 14.1295 _cell_length_c 8.7092 _cell_angle_alpha 90 _cell_angle_beta 124.74 _cell_angle_gamma 90 _cell_volume 997.947 _exptl_crystal_density_diffrn 2.422 _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 0.86200 0.25000 0.19460 1.00000 0.02305 SiT1 0.73630 0.02350 0.28480 0.65000 0.00950 AlT1 0.73630 0.02350 0.28480 0.35000 0.00950 SiT2 0.42110 0.14100 0.01480 0.84000 0.00887 AlT2 0.42110 0.14100 0.01480 0.16000 0.00887 SiT3 0.05780 0.00860 0.29010 0.70000 0.01064 AlT3 0.05780 0.00860 0.29010 0.30000 0.01064 SiT4 0.11870 0.13910 0.03410 0.77000 0.01165 AlT4 0.11870 0.13910 0.03410 0.23000 0.01165 O1 0.10020 0.09280 0.19270 1.00000 0.03546 O2 0.64850 0.57460 0.16740 1.00000 0.02115 O3 0.61270 0.11720 0.17840 1.00000 0.01773 O4 0.00600 0.90830 0.17380 1.00000 0.02394 O5 0.90500 0.05260 0.29650 1.00000 0.01862 O6 0.31110 0.36920 0.10010 1.00000 0.02584 O7 0.77850 0.48790 0.49630 1.00000 0.02140 O8 0.58450 0.75000 0.05240 1.00000 0.02419 O9 0.06400 0.25000 0.02300 1.00000 0.02723 O10 0.80410 0.75000 0.49240 1.00000 0.05699 O20 0.11580 0.75000 0.46450 1.00000 0.05117 O30 0.30100 0.86270 0.12710 1.00000 0.05940 O40 0.51200 0.25000 0.48600 1.00000 0.22037 O50 0.49600 0.56200 0.47400 1.00000 0.14312 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 0.03060 0.01530 0.02330 0.00000 0.01610 0.00000 SiT1 0.00790 0.01190 0.00860 0.00120 0.00390 -0.00030 AlT1 0.00790 0.01190 0.00860 0.00120 0.00390 -0.00030 SiT2 0.00770 0.00750 0.01130 0.00090 0.00490 0.00000 AlT2 0.00770 0.00750 0.01130 0.00090 0.00490 0.00000 SiT3 0.00950 0.01320 0.00910 0.00000 0.00610 0.00090 AlT3 0.00950 0.01320 0.00910 0.00000 0.00610 0.00090 SiT4 0.01260 0.00950 0.01290 -0.00040 0.00970 0.00080 AlT4 0.01260 0.00950 0.01290 -0.00040 0.00970 0.00080 O1 0.03730 0.04130 0.02780 -0.00920 0.02270 0.00770 O2 0.02400 0.01970 0.01960 0.00540 0.01070 0.00640 O3 0.01370 0.02040 0.01890 0.00590 0.00540 0.00010 O4 0.02440 0.02630 0.02110 -0.00130 0.00880 -0.00900 O5 0.01510 0.01940 0.02130 0.00210 0.01190 0.00180 O6 0.01870 0.03300 0.02570 -0.00430 0.01640 -0.00430 O7 0.01630 0.03170 0.01630 -0.00360 0.00990 -0.00250 O8 0.03470 0.01110 0.02680 0.00000 0.02070 0.00000 O9 0.02300 0.01720 0.04150 0.00000 0.01900 0.00000 O10 0.06050 0.07470 0.03560 0.00000 0.01670 0.00000 O20 0.08990 0.02770 0.03580 0.00000 0.03430 0.00000 O30 0.06130 0.07490 0.04200 -0.00950 0.02540 -0.02250 O40 0.21100 0.38800 0.06030 0.00000 0.03040 0.00000 O50 0.05050 0.31400 0.06560 0.04590 0.03340 0.08500