#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004800.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_2004800
_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 Br0.962 Cd Cl2.038 O S'
_chemical_formula_weight     354.7
_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     6.7650(10)
_cell_length_b     10.304(2)
_cell_length_c     13.544(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     944.1
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     2.495
_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  .39917(2)  .25  .250560(10)
                              2.106(4)
S  .22150(10)
             .25  .64025(4) 2.140(10)
O  .1833(3)  .25  .74460(10)
                           3.04(4)
C(1)  .0052(4)  .25  .5697(2) 3.11(6)
C(2)  .3552(4)  .1136(2)  .60140(10)
                                   3.04(4)
Cl,Br(1)  .64803(8)  .25  .39975(3) 2.440(10)
Cl,Br(2)  .64944(4)  .42628(3)  .16582(2) 2.409(5)
H(11)  .051(5)  .25  .497(2) 2.6(8)
H(12)  -.065(3)  .174(2)  .585(2) 2.6(6)
H(21)  .487(3)  .116(2)  .633(2) 3.4(6)
H(22)  .274(3)  .043(3)  .6170(10)
                                 2.3(6)
H(23)  .371(3)  .118(2)  .5300(10)
                                 2.0(5)
_cod_database_code 2004800