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 0003657 _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 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ti1 0.75000 0.75000 0.00000 Ti1* 0.25000 0.25000 0.50000 Ti2 0.00000 0.27320 0.50000 Ti2* 0.00000 0.27320 0.00000 Si1 0.20840 0.38980 0.65220 Si1* 0.20840 0.38980 0.15220 Si2 0.32100 0.38890 0.37550 Si2* 0.17900 0.11110 0.12450 O1 -0.08239 0.61598 0.41230 O1* 0.08239 0.38402 0.08770 O2 0.10121 0.27701 0.44901 O-H2' 0.10121 0.27701 -0.05099 O3 0.07962 0.18111 0.59901 O3* 0.07962 0.18111 0.09901 O4 0.26638 0.37582 0.44584 O4* 0.23362 0.12418 0.05416 O5 0.36622 0.50000 0.38558 O5* -0.36622 0.50000 0.11442 O6 -0.23230 0.62790 0.23588 O6* 0.23230 0.37210 0.26412 O7 0.24773 0.50000 0.64340 O7* 0.24773 0.50000 0.14340 O8 0.22561 0.18389 0.37978 O8* -0.22561 0.81611 0.12022 Ba(C) 0.08710 0.50000 0.42120 Mn(D) 0.00000 0.50000 0.00000 Wat(C) -0.10908 0.50000 0.07544 K(B) 0.42070 0.50000 0.60220 K*(B) 0.57930 0.50000 0.89780 Na(A) 0.08660 0.26290 0.24419 Wat1 -0.02538 0.61278 0.24854 Wat2 0.02678 0.14705 0.74534