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 = 22 deg C
;
_database_code_amcsd 0003653
_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 14.2446
_cell_length_b 13.7884
_cell_length_c 7.7798
_cell_angle_alpha 90
_cell_angle_beta 116.709
_cell_angle_gamma 90
_cell_volume 1364.993
_exptl_crystal_density_diffrn      2.980
_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   0.01635
Ti2   0.00000   0.22749   0.50000   1.00000   0.01633
Si1   0.20812   0.11020   0.80356   1.00000   0.00624
Si2   0.32038   0.11124   0.24992   1.00000   0.00666
O1   0.08239   0.11665   0.67550   1.00000   0.01001
O2   0.10108   0.22393   0.39790   0.50000   0.01102
O-H2   0.10108   0.22393   0.39790   0.50000   0.01102
O3   0.42024   0.18042   0.30280   1.00000   0.01229
O4   0.26511   0.12486   0.38840   1.00000   0.01039
O5   0.36470   0.00000   0.27050   1.00000   0.01089
O6   0.23313   0.12821   0.02710   1.00000   0.01203
O7   0.24640   0.00000   0.78580   1.00000   0.01013
O8   0.27392   0.18286   0.73840   1.00000   0.00950
Ba(C)   0.08730   0.00000   0.34257   0.45300   0.01202
Wat(C)   0.10940   0.00000   0.34600   0.49300   0.03420
Mn(D)   0.00000   0.00000   0.50000   0.49300   0.01165
K(B)   0.42052   0.00000   0.70320   0.85400   0.03369
Na(B)   0.43040   0.05030   0.72900   0.07600   0.01646
Na(A)   0.41220   0.26270   0.00980   0.47300   0.02900
Wat1  -0.02490   0.11280  -0.00470   0.50000   0.03230
Wat2   0.47330   0.14750   0.01010   0.50000   0.02964
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 0.03590 0.00750 0.01350 0.00610 0.01810 0.00330
Ti2 0.01310 0.00640 0.01520 0.00000 -0.00630 0.00000
Si1 0.00600 0.00600 0.00570 -0.00010 0.00160 0.00050
Si2 0.00760 0.00600 0.00650 -0.00080 0.00330 -0.00070
O1 0.00690 0.00940 0.01110 0.00010 0.00180 0.00190
O2 0.00660 0.01700 0.00950 0.00020 0.00380 -0.00020
O-H2 0.00660 0.01700 0.00950 0.00020 0.00380 -0.00020
O3 0.01180 0.01140 0.01550 -0.00540 0.00760 -0.00510
O4 0.01370 0.01020 0.01040 0.00070 0.00810 -0.00030
O5 0.01170 0.00600 0.01600 0.00000 0.00710 0.00000
O6 0.01320 0.01500 0.00650 0.00170 0.00310 0.00000
O7 0.01020 0.00590 0.01520 0.00000 0.00630 0.00000
O8 0.00950 0.00970 0.00920 -0.00140 0.00410 0.00150
Ba(C) 0.01180 0.01340 0.01090 0.00000 0.00510 0.00000
Mn(D) 0.01040 0.00630 0.01220 0.00000 -0.00040 0.00000
K(B) 0.02340 0.05800 0.01870 0.00000 0.00860 0.00000
Na(A) 0.02130 0.02220 0.04600 -0.00160 0.01770 -0.00470
Wat1 0.03100 0.04700 0.02200 -0.01400 0.01600 -0.00600
Wat2 0.02300 0.04000 0.02900 -0.00200 0.01300 -0.00200