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#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101198.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101198
loop_
_publ_author_name
'Bell, A. M. T.'
'Redfern, S. A. T.'
'Henderson, C. M. B.'
'Kohn, S. C.'
_publ_section_title
;
 Structural relations and tetrahedral ordering pattern of synthetic
 orthorhombic Cs~2~CdSi~5~O~12~ leucite: a combined synchrotron X-ray
 powder diffraction and multinuclear MAS NMR study
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              560
_journal_page_last               566
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cd Cs2 O12 Si5'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.67140(10)
_cell_length_b                   13.82400(10)
_cell_length_c                   13.89390(10)
_cell_volume                     2625.86(3)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .1
_[local]_cod_data_source_file    li0172.cif
_[local]_cod_data_source_block   li0172a
_[local]_cod_chemical_formula_sum_orig 'Cd1 Cs2 O12 Si5'
_cod_original_cell_volume        2625.83(6)
_cod_database_code               2101198
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs(1) .1261(3) .1302(3) .1521(2)
Cs(2) .3743(3) .3866(2) .3841(2)
Cd(1) .3790(3) .8372(3) .9379(2)
Si(2) .1240(10) .6674(8) .6002(8)
Si(3) .5868(8) .1111(9) .6342(9)
Si(4) .6424(9) .6021(8) .1064(9)
Si(5) .8940(10) .3701(9) .8128(8)
Si(6) .8274(9) .9177(9) .3430(10)
O(1) .4700(10) .370(2) .152(2)
O(2) .102(2) .4980(10) .4060(10)
O(3) .375(2) .1680(10) .4830(10)
O(4) .7490(10) .4270(10) .6080(10)
O(5) .642(2) .7170(10) .3800(10)
O(6) .368(2) .6230(10) .7620(10)
O(7) .9980(10) .8860(10) .6590(10)
O(8) .6610(10) .9620(10) .8490(10)
O(9) .9090(10) .643(2) .9050(10)
O(10) .2070(10) .896(2) .140(2)
O(11) .131(2) .1740(10) .9490(10)
O(12) .886(2) .1500(10) .2000(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd(1) O(4) 2.24(2)
Cd(1) O(7) 2.21(2)
Cd(1) O(9) 2.240(10)
Cd(1) O(11) 2.270(10)
Si(2) O(1) 1.56(2)
Si(2) O(3) 1.63(2)
Si(2) O(5) 1.65(2)
Si(2) O(10) 1.54(2)
Si(3) O(1) 1.64(2)
Si(3) O(2) 1.62(2)
Si(3) O(6) 1.57(2)
Si(3) O(11) 1.57(2)
Si(4) O(2) 1.54(2)
Si(4) O(3) 1.55(2)
Si(4) O(4) 1.53(2)
Si(4) O(12) 1.51(2)
Si(5) O(5) 1.60(2)
Si(5) O(7) 1.55(2)
Si(5) O(8) 1.56(2)
Si(5) O(12) 1.60(2)
Si(6) O(6) 1.66(2)
Si(6) O(8) 1.67(2)
Si(6) O(9) 1.64(2)
Si(6) O(10) 1.69(2)
Cs(1) O(1) 3.83(2)
Cs(1) O(2) 3.69(2)
Cs(1) O(2) 3.900(10)
Cs(1) O(4) 3.820(10)
Cs(1) O(5) 3.42(2)
Cs(1) O(6) 3.74(2)
Cs(1) O(7) 3.14(2)
Cs(1) O(8) 3.18(2)
Cs(1) O(9) 3.27(2)
Cs(1) O(10) 3.42(2)
Cs(1) O(11) 2.88(2)
Cs(1) O(12) 3.36(3)
Cs(2) O(1) 3.49(2)
Cs(2) O(2) 4.04(2)
Cs(2) O(3) 3.32(2)
Cs(2) O(4) 3.08(2)
Cs(2) O(5) 3.58(2)
Cs(2) O(6) 3.72(3)
Cs(2) O(7) 3.61(2)
Cs(2) O(8) 3.89(2)
Cs(2) O(9) 3.01(2)
Cs(2) O(10) 3.57(2)
Cs(2) O(11) 3.55(2)
Cs(2) O(12) 3.470(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(4) Cd(1) O(7) 103.5(6)
O(4) Cd(1) O(9) 110.4(7)
O(4) Cd(1) O(11) 121.6(7)
O(7) Cd(1) O(9) 114.8(7)
O(7) Cd(1) O(11) 113.1(8)
O(9) Cd(1) O(11) 93.8(7)
O(1) Si(2) O(3) 118.0(10)
O(1) Si(2) O(5) 112.0(10)
O(1) Si(2) O(10) 105.0(10)
O(3) Si(2) O(5) 99.0(10)
O(3) Si(2) O(10) 111.0(10)
O(5) Si(2) O(10) 113.0(10)
O(1) Si(3) O(2) 109.0(10)
O(1) Si(3) O(6) 103.0(10)
O(1) Si(3) O(11) 114.0(10)
O(2) Si(3) O(6) 110.0(10)
O(2) Si(3) O(11) 103.0(10)
O(6) Si(3) O(11) 118.0(10)
O(2) Si(4) O(3) 114.0(10)
O(2) Si(4) O(4) 96.0(10)
O(2) Si(4) O(12) 113.0(10)
O(3) Si(4) O(4) 108.0(10)
O(3) Si(4) O(12) 113.0(10)
O(4) Si(4) O(12) 111.0(10)
O(5) Si(5) O(7) 105.0(10)
O(5) Si(5) O(8) 106.0(10)
O(5) Si(5) O(12) 115.0(10)
O(7) Si(5) O(8) 105.0(10)
O(7) Si(5) O(12) 110.0(10)
O(8) Si(5) O(12) 115.0(10)
O(6) Si(6) O(8) 110.0(10)
O(6) Si(6) O(9) 93.7(9)
O(6) Si(6) O(10) 113.0(10)
O(8) Si(6) O(9) 115.0(10)
O(8) Si(6) O(10) 105.0(10)
O(9) Si(6) O(10) 120.0(10)
Si(2) O(1) Si(3) 142(2)
Si(3) O(2) Si(4) 152(2)
Si(2) O(3) Si(4) 143.0(10)
Si(2) O(5) Si(5) 142.0(10)
Si(3) O(6) Si(6) 154.0(10)
Si(5) O(8) Si(6) 147.0(10)
Si(2) O(10) Si(6) 151(2)
Si(4) O(12) Si(5) 142(2)
Cd(1) O(4) Si(4) 127.0(10)
Cd(1) O(7) Si(5) 144.0(10)
Cd(1) O(9) Si(6) 117.0(10)
Cd(1) O(11) Si(3) 118.0(10)
_journal_paper_doi 10.1107/S0108768194003393