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 Sample A2 at T = -160 deg C ; _database_code_amcsd 0003652 _chemical_compound_source 'Khibiny alkaline complex, Kola peninsula, Russia' _chemical_formula_sum 'Ti4 Si8 O32.986 Ba.906 Mn.493 K1.708 Na2.196 H11.972' _cell_length_a 14.2147 _cell_length_b 13.764 _cell_length_c 7.7574 _cell_angle_alpha 90 _cell_angle_beta 116.653 _cell_angle_gamma 90 _cell_volume 1356.468 _exptl_crystal_density_diffrn 2.999 _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 _atom_site_occupancy _atom_site_U_iso_or_equiv Ti1 0.25000 0.25000 0.50000 1.00000 0.01353 Ti2 0.00000 0.22676 0.50000 1.00000 0.01372 Si1 0.20835 0.11018 0.80434 1.00000 0.00403 Si2 0.32098 0.11115 0.25107 1.00000 0.00438 O1 0.08243 0.11596 0.67550 1.00000 0.00671 O2 0.10118 0.22302 0.39790 0.50000 0.00709 O-H2 0.10118 0.22302 0.39790 0.50000 0.00709 O3 0.42044 0.18104 0.30190 1.00000 0.00823 O4 0.26639 0.12413 0.39160 1.00000 0.00659 O5 0.36620 0.00000 0.27120 1.00000 0.00646 O6 0.23232 0.12784 0.02820 1.00000 0.00747 O7 0.24760 0.00000 0.78670 1.00000 0.00570 O8 0.27432 0.18389 0.74040 1.00000 0.00583 Ba(C) 0.08723 0.00000 0.34250 0.45300 0.00574 Wat(C) 0.10980 0.00000 0.34900 0.49300 0.01900 Mn(D) 0.00000 0.00000 0.50000 0.49300 0.00646 K(B) 0.42068 0.00000 0.70446 0.85400 0.01545 Na(B) 0.42940 0.05090 0.73100 0.07600 0.00887 Na(A) 0.41340 0.26290 0.01160 0.47300 0.01672 Wat1 -0.02540 0.11290 -0.00590 0.50000 0.02115 Wat2 0.47320 0.14690 0.00950 0.50000 0.01710 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 Ti1 0.03230 0.00520 0.01030 0.00630 0.01600 0.00340 Ti2 0.01070 0.00440 0.01240 0.00000 -0.00700 0.00000 Si1 0.00400 0.00380 0.00360 -0.00010 0.00110 0.00010 Si2 0.00510 0.00400 0.00420 -0.00040 0.00220 -0.00030 O1 0.00470 0.00650 0.00730 0.00030 0.00130 0.00090 O2 0.00410 0.01200 0.00490 0.00060 0.00170 -0.00010 O-H2 0.00410 0.01200 0.00490 0.00060 0.00170 -0.00010 O3 0.00780 0.00770 0.01040 -0.00350 0.00530 -0.00350 O4 0.00800 0.00730 0.00600 0.00110 0.00450 0.00040 O5 0.00670 0.00450 0.00830 0.00000 0.00340 0.00000 O6 0.00900 0.00880 0.00340 0.00100 0.00180 0.00000 O7 0.00600 0.00380 0.00750 0.00000 0.00320 0.00000 O8 0.00570 0.00600 0.00540 -0.00040 0.00220 0.00120 Ba(C) 0.00560 0.00660 0.00470 0.00000 0.00210 0.00000 Mn(D) 0.00550 0.00340 0.00730 0.00000 0.00020 0.00000 K(B) 0.01060 0.02690 0.00850 0.00000 0.00410 0.00000 Na(A) 0.01190 0.01130 0.02900 -0.00110 0.01080 -0.00320 Wat1 0.02100 0.03300 0.01100 -0.01300 0.00900 -0.00400 Wat2 0.01300 0.02300 0.01600 -0.00190 0.00690 0.00000