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 0003655
_chemical_compound_source 'Khibiny alkaline complex, Kola peninsula, Russia'
_chemical_formula_sum 'Ti4 Si8 O32 Ba K2 Na2 H10'
_cell_length_a 14.2446
_cell_length_b 13.7884
_cell_length_c 7.75
_cell_angle_alpha 90
_cell_angle_beta 116.709
_cell_angle_gamma 90
_cell_volume 1359.764
_exptl_crystal_density_diffrn      2.930
_symmetry_space_group_name_H-M 'C 1 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'
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   0.22670   0.50000
Si1   0.20840   0.11020   0.80430
Si1*  -0.20840   0.11020  -0.80430
Si2   0.32100   0.11110   0.25110
Si2*  -0.32100   0.11110  -0.25110
O1   0.08240   0.11600   0.67550
O1*  -0.08240   0.11600  -0.67550
O2   0.10120   0.22300   0.39220
O-H2'  -0.10120   0.22300  -0.39220
O3   0.42040   0.18100   0.30190
O3*  -0.42040   0.18100  -0.30190
O4   0.26640   0.12410   0.39160
O4*  -0.26640   0.12410  -0.39160
O5   0.36620   0.00000   0.27120
O5*  -0.36620   0.00000  -0.27120
O6   0.23230   0.12780   0.02820
O6*  -0.23230   0.12780  -0.02820
O7   0.24760   0.00000   0.78670
O7*  -0.24760   0.00000  -0.78670
O8   0.27430   0.18390   0.74040
O8*  -0.27430   0.18390  -0.74040
Ba(C)   0.08720   0.00000   0.34250
K(B)   0.42070   0.00000   0.70450
K*(B)  -0.42070   0.00000  -0.70450
Na(A)  -0.41340   0.26290  -0.00120
Wat1  -0.02540   0.11290  -0.00590
Wat2   0.47320   0.14690   0.00950