#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004801.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_2004801
_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 Br0.607 Cd Cl2.393 O S'
_chemical_formula_weight     339.2
_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     6.7440(10)
_cell_length_b     10.253(2)
_cell_length_c     13.517(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     934.7
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     2.410
_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  .39755(2)  .25  .250640(10)
                              2.015(3)
S  .22055(8)  .25  .64010(3) 2.061(8)
O  .1830(2)  .25  .74500(10)
                           2.94(3)
C(1)  .0023(3)  .25  .5698(2) 2.95(5)
C(2)  .3535(3)  .1127(2)  .60120(10)
                                   2.92(3)
Cl,Br(1)  .64674(7)  .25  .39908(3) 2.350(4)
Cl,Br(2)  .64787(4)  .42545(2)  .16652(2) 2.317(9)
H(11)  .042(5)  .25  .503(2) 2.6(7)
H(12)  -.070(3)  .171(2)  .5840(10)
                                  2.3(4)
H(21)  .477(3)  .116(2)  .6360(10)
                                 1.7(4)
H(22)  .274(3)  .033(2)  .6160(10)
                                 2.2(4)
H(23)  .371(3)  .119(2)  .5330(10)
                                 1.8(4)