#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003563.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9003563
loop_
_publ_author_name
'Armbruster T'
'Krivovichev S V'
'Weber T'
'Gnos E'
'Organova N N'
'Yakovenchuk V N'
_publ_section_title
;
 Origin of diffuse superstructure reflections in labuntsovite-group minerals
 Note: Predicted ordered structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1655
_journal_page_last               1666
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Ti4 Si8 O32 Ba K2 Na2 H10'
_chemical_name_mineral           Lemmleinite-Ba
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.709
_cell_angle_gamma                90
_cell_length_a                   14.2446
_cell_length_b                   13.7884
_cell_length_c                   7.75
_cell_volume                     1359.764
loop_
_symmetry_equiv_pos_as_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