data_global _chemical_name_mineral 'Lemmleinite-Ba' loop_ _publ_author_name 'Armbruster T' 'Krivovichev S V' 'Weber T' 'Gnos E' 'Organova N N' 'Yakovenchuk V N' _journal_name_full 'American Mineralogist' _journal_volume 89 _journal_year 2004 _journal_page_first 1655 _journal_page_last 1666 _publ_section_title ; Origin of diffuse superstructure reflections in labuntsovite-group minerals Note: Predicted ordered structure ; _database_code_amcsd 0003656 _chemical_compound_source 'Khibiny alkaline complex, Kola peninsula, Russia' _chemical_formula_sum 'Ti8 Si16 O66 Ba2 Mn K4 Na4 H24' _cell_length_a 14.2446 _cell_length_b 13.7884 _cell_length_c 15.5 _cell_angle_alpha 90 _cell_angle_beta 116.709 _cell_angle_gamma 90 _cell_volume 2719.528 _exptl_crystal_density_diffrn 3.041 _symmetry_space_group_name_H-M 'I 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,-z' '1/2-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 Ti1 0.25000 0.25000 0.50000 Ti2 0.00000 0.22679 0.50000 Ti2* 0.50000 0.27321 0.50000 Si1 0.20840 -0.11019 0.65220 Si1* 0.70840 0.61019 0.65220 Si2 0.17900 0.38890 0.62450 Si2* 0.32100 0.11110 0.37550 O1 -0.08239 0.11602 0.41232 O1* 0.58239 0.61602 0.58768 O2 0.60118 0.27703 0.44901 O-H2' 0.10118 0.22297 0.44901 O3 -0.07959 0.31889 0.40100 O3* 0.42041 0.18111 0.40100 O4 0.23360 0.37578 0.55420 O4* 0.26640 0.12422 0.44580 O5 0.13378 0.50000 0.61440 O5* 0.36622 0.00000 0.38560 O6 0.26770 0.37210 0.73589 O6* 0.23230 0.12790 0.26411 O7 0.24768 0.00000 0.64336 O7* 0.74768 0.50000 0.64336 O8 0.77440 0.68389 0.62020 O8* 0.27440 -0.18389 0.62020 Ba(C) 0.08710 0.00000 0.42120 WatC 0.39088 0.50000 0.57539 Mn(D) 0.50000 0.50000 0.50000 K(B) 0.42070 0.00000 0.60219 K*(B) -0.07930 0.50000 0.60219 Na(A) 0.41340 -0.26291 0.75580 Wat1 0.02540 0.11281 0.25149 Wat2 0.52682 -0.14701 0.74534