#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009802.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_9009802
loop_
_publ_author_name
'Breu J'
'Seidl W'
'Stoll A'
_publ_section_title
;
 Disorder in smectites in dependence of the interlayer cation
 Locality: synthetic
 Note: hectorite structure
 Note: anisoU's taken from ICSD
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              503
_journal_page_last               515
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'Cs.601 (Li.602 Mg2.398) Si4 O10 F2'
_chemical_name_mineral           Cs.5(Li.5Mg2.5)Si4O10F2
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.21
_cell_angle_gamma                90
_cell_length_a                   5.2401
_cell_length_b                   9.0942
_cell_length_c                   10.7971
_cell_volume                     507.897
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
Cs 0.00000 0.00000 0.00000 0.60150 0.02000
Li1 0.00000 0.16650 0.50000 0.19500 0.00960
Mg1 0.00000 0.16650 0.50000 0.80500 0.00960
Mg2 0.50000 0.00000 0.50000 0.78800 0.00830
Li2 0.50000 0.00000 0.50000 0.21200 0.00830
Si 0.08110 0.33318 0.24443 1.00000 0.00840
O1 0.13120 0.33290 0.39472 1.00000 0.00980
O2 -0.44130 0.00000 0.18870 1.00000 0.01370
O3 0.18560 0.24840 -0.18845 1.00000 0.01400
F 0.13730 0.00000 0.40640 1.00000 0.01260
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
Cs 0.01910 0.02190 0.01910 0.00000 0.00360 0.00000
Li1 0.00700 0.00940 0.01260 0.00000 0.00220 0.00000
Mg1 0.00700 0.00940 0.01260 0.00000 0.00220 0.00000
Mg2 0.00520 0.00900 0.01120 0.00000 0.00250 0.00000
Li2 0.00520 0.00900 0.01120 0.00000 0.00250 0.00000
Si 0.00650 0.00850 0.01040 0.00030 0.00190 0.00040
O1 0.00870 0.00870 0.01200 -0.00040 0.00200 0.00010
O2 0.01700 0.01200 0.01180 0.00000 0.00200 0.00000
O3 0.01320 0.01720 0.01140 0.00010 0.00160 0.00260
F 0.01050 0.01380 0.01380 0.00000 0.00260 0.00000