#------------------------------------------------------------------------------
#$Date: 2012-04-25 15:35:14 +0100 (Wed, 25 Apr 2012) $
#$Revision: 54366 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003011.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_2003011
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              363
_journal_page_last               374
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C8 H24 P4 S8 Th'
_chemical_formula_sum            'C8 H24 P4 S8 Th'
_chemical_formula_weight         732.7
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3860(10)
_cell_length_b                   10.3860(10)
_cell_length_c                   11.742(2)
_cell_volume                     1266.6(4)
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5603
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2003011
loop_
## _symmetry_equiv_pos_as_xyz
## x,y,z
## -x,-y,z
## 1/2-y,1/2+x,1/2+z
## 1/2+y,1/2-x,1/2+z
## 1/2-x,1/2+y,1/2-z
## 1/2+x,1/2-y,1/2-z
## y,x,-z
## -y,-x,-z
## -x,-y,z
## loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Th .0023(2) .0023 .00260(10) .00010(10) .0 .0
S(1) .00540(10) .00620(10) .00620(10) .00100(10) -.00160(10) -.00090(10)
S(2) .00630(10) .00650(10) .00770(10) .00110(10) -.00200(10) -.00080(10)
C(1) .0112(7) .0072(6) .0157(8) -.0024(6) .0001(5) -.0007(4)
C(2) .0120(7) .0183(8) .0065(6) .0022(6) -.0007(5) -.0014(4)
P .00550(10) .00580(10) .00530(10) .00020(10) -.00110(10) -.00060(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Th .0 .0 .0
S(1) -.08773(3) .24137(3) .09911(3)
S(2) .18500(3) .09411(3) .16248(3)
C(1) .1746(2) .3891(2) .1192(2)
C(2) .0572(2) .2963(2) .32660(10)
P .08302(3) .25788(3) .17861(3)
H(1) .185(2) .373(2) .056(3)
H(2) .247(4) .389(2) .151(2)
H(3) .135(3) .464(4) .127(2)
H(4) .020(4) .229(4) .356(3)
H(5) .131(4) .311(3) .358(3)
H(6) .005(4) .359(4) .337(2)