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: 100 K ; _database_code_amcsd 0006410 _chemical_formula_sum 'Ba (Si5.92 Al2.08) O23' _cell_length_a 9.841 _cell_length_b 14.085 _cell_length_c 8.680 _cell_angle_alpha 90 _cell_angle_beta 124.78 _cell_angle_gamma 90 _cell_volume 988.196 _exptl_crystal_density_diffrn 2.446 _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 0.86610 0.25000 0.19580 1.00000 0.01241 SiT1 0.73700 0.02640 0.28440 0.65000 0.00646 AlT1 0.73700 0.02640 0.28440 0.35000 0.00646 SiT2 0.42210 0.14160 0.01230 0.84000 0.00545 AlT2 0.42210 0.14160 0.01230 0.16000 0.00545 SiT3 0.05960 0.00600 0.29170 0.70000 0.00785 AlT3 0.05960 0.00600 0.29170 0.30000 0.00785 SiT4 0.12470 0.13870 0.03830 0.77000 0.00735 AlT4 0.12470 0.13870 0.03830 0.23000 0.00735 O1 0.10580 0.08580 0.19220 1.00000 0.03331 O2 0.64600 0.57170 0.16490 1.00000 0.01355 O3 0.61590 0.12230 0.17530 1.00000 0.01039 O4 0.00150 0.90540 0.17510 1.00000 0.01748 O5 0.90910 0.05320 0.30050 1.00000 0.01191 O6 0.31830 0.36890 0.10380 1.00000 0.01798 O7 0.77640 0.48300 0.49520 1.00000 0.01507 O8 0.59560 0.75000 0.06600 1.00000 0.01381 O9 0.07280 0.25000 0.03280 1.00000 0.02267 O10 0.80330 0.75000 0.49710 1.00000 0.03521 O20 0.10850 0.75000 0.45920 1.00000 0.02951 O30 0.29710 0.86330 0.12750 1.00000 0.04724 O40 0.50270 0.25000 0.48550 1.00000 0.17098 O50 0.49260 0.56500 0.46610 1.00000 0.08232 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 0.01600 0.00760 0.01370 0.00000 0.00890 0.00000 SiT1 0.00700 0.00550 0.00670 -0.00030 0.00280 -0.00080 AlT1 0.00700 0.00550 0.00670 -0.00030 0.00280 -0.00080 SiT2 0.00460 0.00250 0.00920 0.00150 0.00310 -0.00050 AlT2 0.00460 0.00250 0.00920 0.00150 0.00310 -0.00050 SiT3 0.00850 0.00760 0.00730 0.00050 0.00460 0.00150 AlT3 0.00850 0.00760 0.00730 0.00050 0.00460 0.00150 SiT4 0.00900 0.00530 0.00790 0.00160 0.00550 0.00120 AlT4 0.00900 0.00530 0.00790 0.00160 0.00550 0.00120 O1 0.03370 0.02970 0.02630 -0.00780 0.02010 0.00530 O2 0.01580 0.00700 0.01780 0.00040 0.00850 0.00400 O3 0.01100 0.00620 0.01380 0.00210 0.00590 0.00160 O4 0.01680 0.01900 0.01650 0.00070 0.00650 -0.00360 O5 0.01160 0.01410 0.00990 0.00350 0.00430 0.00540 O6 0.01490 0.02130 0.01780 -0.00710 0.01060 -0.00510 O7 0.01500 0.01460 0.01560 -0.00210 0.00990 -0.00090 O8 0.01770 0.00170 0.02210 0.00000 0.01310 0.00000 O9 0.01670 0.02050 0.03060 0.00000 0.01640 0.00000 O10 0.03360 0.04380 0.02820 0.00000 0.01030 0.00000 O20 0.05170 0.01880 0.01800 0.00000 0.01550 0.00000 O30 0.05700 0.05130 0.03350 -0.00710 0.02810 -0.01390 O40 0.22100 0.24600 0.05950 0.00000 0.01000 0.00000 O50 0.03890 0.13700 0.07210 0.01650 0.03280 0.04700