#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004802.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_2004802
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_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 Br0.286 Cd Cl2.714 O S'
_chemical_formula_weight     324.5
_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     6.7160(10)
_cell_length_b     10.192(2)
_cell_length_c     13.476(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     922.4
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     2.336
_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  .39586(2)  .25  .250730(10)
                              1.938(3)
S  .21934(7)  .25  .63998(3) 1.950(7)
O  .1822(2)  .25  .74516(9) 2.84(2)
C(1)  .0002(3)  .25  .56980(10)
                              2.80(4)
C(2)  .3524(2)  .11200(10)
                          .60110(10)
                                   2.81(3)
Cl,Br(1)  .64513(6)  .25  .39899(3) 2.240(9)
Cl,Br(2)  .64605(4)  .42399(3)  .16755(2) 2.290(4)
H(11)  .031(3)  .25  .500(2) 1.3(5)
H(12)  -.059(2)  .174(2)  .5860(10)
                                  1.6(3)
H(21)  .477(3)  .115(2)  .6290(10)
                                 2.9(5)
H(22)  .273(2)  .037(2)  .6170(10)
                                 1.9(3)
H(23)  .365(2)  .118(2)  .5310(10)
                                 2.2(4)