data_2004799
_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 Br1.183 Cd Cl1.817 O S'
_chemical_formula_weight     364.5
_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     6.7820(10)
_cell_length_b     10.335(2)
_cell_length_c     13.572(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     951.3
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     2.545
_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  .40003(2)  .25  .250540(10)
                              2.077(3)
S  .22200(10)
             .25  .64047(4) 2.132(9)
O  .1848(3)  .25  .74480(10)
                           3.08(4)
C(1)  .0048(4)  .25  .5703(2) 3.00(6)
C(2)  .3555(4)  .1140(2)  .60210(10)
                                   2.98(4)
Cl,Br(1)  .648930(10)
                     .25  .40013(3) 2.410(9)
Cl,Br(2)  .65030(4)  .42666(2)  .16556(2) 2.364(4)
H(11)  .040(5)  .25  .497(2) 1.5(6)
H(12)  -.068(4)  .176(2)  .585(2) 2.3(5)
H(21)  .483(3)  .118(2)  .633(2) 1.9(5)
H(22)  .277(3)  .043(3)  .613(2) 2.1(5)
H(23)  .374(3)  .123(2)  .533(2) 2.4(5)