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 B at T = 22 deg C
;
_database_code_amcsd 0003654
_chemical_compound_source 'Khibiny alkaline complex, Kola peninsula, Russia'
_chemical_formula_sum 'Ti4 Si8 O36.92 Ba.76 Fe.46 K1.78 Na2.22 H19.84'
_cell_length_a 14.237
_cell_length_b 13.768
_cell_length_c 7.767
_cell_angle_alpha 90
_cell_angle_beta 116.83
_cell_angle_gamma 90
_cell_volume 1358.557
_exptl_crystal_density_diffrn      3.123
_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   0.01368
Ti2   0.00000   0.22712   0.50000   1.00000   0.01410
Si1   0.20816   0.10996   0.80316   1.00000   0.00605
Si2   0.31987   0.11131   0.24992   1.00000   0.00645
O1   0.08209   0.11590   0.67360   1.00000   0.01013
O2   0.10065   0.22441   0.39700   0.50000   0.00899
O-H2   0.10065   0.22441   0.39700   0.50000   0.00899
O3   0.41990   0.18084   0.30300   1.00000   0.01178
O4   0.26520   0.12522   0.38930   1.00000   0.01001
O5   0.36450   0.00000   0.27140   1.00000   0.01051
O6   0.23260   0.12820   1.02650   1.00000   0.01140
O7   0.24740   0.00000   0.78680   1.00000   0.01026
O8   0.27370   0.18328   0.73850   1.00000   0.00950
Ba(C)   0.08538   0.00000   0.34230   0.38000   0.01330
Wat(C)   0.10430   0.00000   0.34700   0.46000   0.03002
Fe(D)   0.00000   0.00000   0.50000   0.46000   0.01153
K(B)   0.41995   0.00000   0.70270   0.89000   0.02976
Na(B)   0.42900   0.04200   0.71800   0.07000   0.00633
Na(A)   0.41330   0.26240   0.01030   0.48500   0.02596
Wat1  -0.02480   0.11380  -0.00610   1.00000   0.03128
Wat2   0.47330   0.14650   0.01020   1.00000   0.02432
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 0.03010 0.00580 0.01160 0.00540 0.01530 0.00270
Ti2 0.01150 0.00460 0.01370 0.00000 -0.00540 0.00000
Si1 0.00630 0.00500 0.00620 -0.00030 0.00220 0.00050
Si2 0.00750 0.00520 0.00690 -0.00070 0.00340 -0.00070
O1 0.00720 0.00910 0.01140 0.00030 0.00180 0.00260
O2 0.00510 0.01320 0.00920 -0.00030 0.00360 -0.00060
O-H2 0.00510 0.01320 0.00920 -0.00030 0.00360 -0.00060
O3 0.01220 0.01020 0.01490 -0.00490 0.00770 -0.00450
O4 0.01260 0.00840 0.01130 0.00060 0.00740 -0.00050
O5 0.01090 0.00570 0.01560 0.00000 0.00650 0.00000
O6 0.01250 0.01320 0.00720 0.00110 0.00330 -0.00030
O7 0.01080 0.00510 0.01660 0.00000 0.00780 0.00000
O8 0.00950 0.00940 0.00970 -0.00110 0.00450 0.00240
Ba(C) 0.01280 0.01380 0.01370 0.00000 0.00630 0.00000
Fe(D) 0.00950 0.00490 0.01300 0.00000 -0.00150 0.00000
K(B) 0.02310 0.04700 0.01850 0.00000 0.00880 0.00000
Na(A) 0.02100 0.02100 0.04000 0.00010 0.01690 -0.00270
Wat1 0.02900 0.04300 0.02600 -0.01100 0.01600 -0.00500
Wat2 0.01900 0.03100 0.02400 -0.00200 0.01100 -0.00200