#------------------------------------------------------------------------------
#$Date: 2009-11-20 13:07:27 +0200 (Fri, 20 Nov 2009) $
#$Revision: 893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003560.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_9003560
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
 Sample A2 at T = -160 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1655
_journal_page_last               1666
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum
'Ba0.906 H13.2 K1.708 Mn0.493 Na2.196 O32.986 Si8 Ti4'
_chemical_name_mineral           Lemmleinite-Ba
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.653
_cell_angle_gamma                90
_cell_length_a                   14.2147
_cell_length_b                   13.764
_cell_length_c                   7.7574
_cell_volume                     1356.468
_diffrn_ambient_temperature      113.15
_[local]_cod_chemical_formula_sum_orig
'Ti4 Si8 O32.986 Ba.906 Mn.493 K1.708 Na2.196 H13.2'
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
-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
OH2 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