#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004797.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_2004797
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     812
_journal_page_last     817
_publ_section_title
;
Trimethyloxosulfonium Salts. IX. Study of some Mixed Compounds,
(CH~3~)~3~SOCdCl~3-x~Br~x~
;
_chemical_formula_sum     'C3 H9 Br2.116 Cd Cl0.884 O S'
_chemical_formula_weight     405.79
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,y,1/2-z'
'x,1/2-y,z'
'1/2-x,1/2+y,1/2+z'
'-x,-y,-z'
'1/2-x,-y,1/2+z'
'-x,1/2+y,-z'
'1/2+x,1/2-y,1/2-z'
_symmetry_space_group_name_H-M     'P n m a'
_cell_length_a     6.8470(10)
_cell_length_b     10.429(2)
_cell_length_c     13.655(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     975.1
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     2.764
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cd  .40357(2)  .25  .250340(10)
                              2.139(4)
S  .22360(10)
             .25  .64161(4) 2.140(10)
O  .1850(3)  .25  .74510(10)
                           3.18(4)
C(1)  .0108(4)  .25  .5715(2) 2.91(5)
C(2)  .3545(3)  .1152(2)  .60370(10)
                                   2.95(4)
Cl,Br(1)  .65227(5)  .25  .40212(2) 2.405(8)
Cl,Br(2)  .65354(3)  .42701(2)  .164860(10)
                                          2.304(4)
H(11)  .045(4)  .25  .500(2) 1.0(6)
H(12)  -.052(3)  .177(2)  .5890(10)
                                  2.2(6)
H(21)  .475(3)  .115(2)  .6310(10)
                                 1.5(4)
H(22)  .272(3)  .042(2)  .6210(10)
                                 1.3(4)
H(23)  .375(3)  .122(2)  .5350(10)
                                 2.2(5)