#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009802.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
 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_paper_doi               10.1002/zaac.200390083
_journal_volume                  629
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_structural     Cs.5(Li.5Mg2.5)Si4O10F2
_chemical_formula_sum            'Cs0.601 F2 Li0.602 Mg2.398 O10 Si4'
_chemical_name_mineral           Hectorite-(Cs)
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_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_formula_units_Z            2
_cell_volume                     507.897
_database_code_amcsd             0015819
_exptl_crystal_density_diffrn    2.960
_cod_original_formula_sum        'Cs.601 (Li.602 Mg2.398) Si4 O10 F2'
_cod_database_code               9009802
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
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015819
