#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011235
loop_
_publ_author_name
'Mercier, R.'
'Douglade, J.'
_publ_section_title
;
 Structure cristalline d'un oxysulfate d'arsenic(III) As2O(SO4)2
 (ou As2O3*(SO3)2)
 Note: AnisoB's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1731
_journal_page_last               1735
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'As2 O9 S2'
_chemical_name_mineral           As2O(SO4)2
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.34
_cell_angle_gamma                90
_cell_length_a                   6.650
_cell_length_b                   6.671
_cell_length_c                   16.612
_cell_volume                     734.831
_exptl_crystal_density_diffrn    3.236
_[local]_cod_chemical_formula_sum_orig 'As2 S2 O9'
_cod_database_code               9011235
_amcsd_database_code             AMCSD#0009578
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+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
As1 0.01337 0.01150 0.01251 0.00112 0.00278 -0.00112
As2 0.01827 0.01127 0.01390 0.00022 0.00000 0.00112
As3 0.01648 0.00992 0.01390 -0.00090 0.00056 -0.00168
As4 0.01426 0.01263 0.01251 -0.00202 0.00334 -0.00112
S1 0.01470 0.01556 0.01668 0.00359 -0.00111 0.00000
S2 0.02651 0.01375 0.01807 -0.00067 0.00445 -0.00280
S3 0.01025 0.01488 0.01390 -0.00224 0.00223 -0.00112
S4 0.01893 0.01420 0.01529 0.00045 0.00000 0.00168
O1 0.01782 0.01127 0.00556 0.00291 -0.00223 0.00560
O2 0.00913 0.01105 0.01529 0.00269 0.00000 -0.00224
O11 0.02807 0.05253 0.02502 -0.01210 0.00000 0.02295
O12 0.03007 0.09131 0.05004 0.00134 -0.00501 0.02855
O13 0.07262 0.03630 0.04031 -0.02375 -0.00056 -0.01567
O14 0.02718 0.00969 0.02502 0.01031 0.01335 0.00112
O21 0.05970 0.00135 0.00973 -0.00202 0.01391 0.00000
O22 0.07106 0.00654 0.03336 0.00202 0.01280 -0.00952
O23 0.08220 0.04622 0.06255 0.01367 0.00835 0.01064
O24 0.02072 0.08049 0.04587 -0.01143 -0.00111 0.00168
O31 0.01337 0.01849 0.00973 0.00336 -0.00111 -0.00840
O32 0.01091 0.01420 0.01529 0.00359 0.00278 -0.00168
O33 0.02539 0.01465 0.02502 0.00067 -0.00223 0.00280
O34 0.10915 0.02412 0.06533 -0.02644 0.04340 -0.01008
O41 0.03519 0.00451 0.03197 0.00157 -0.01002 0.00224
O42 0.10937 0.01172 0.01668 0.00291 0.01781 0.00336
O43 0.01225 0.00812 0.01946 -0.00067 0.00334 0.00168
O44 0.01893 0.13076 0.06394 0.00672 -0.01169 0.02071
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1 0.00000 0.01590 0.00000 0.01203
As2 -0.12770 -0.13570 0.16700 0.01368
As3 0.50300 0.38090 0.25350 0.01229
As4 0.39740 0.51580 0.42980 0.01241
S1 -0.44720 -0.02460 0.03190 0.01684
S2 -0.02880 0.32600 0.13900 0.01925
S3 0.84610 0.47600 0.39020 0.01406
S4 0.41900 0.82130 0.28760 0.01710
O1 0.03900 -0.12240 0.08720 0.00988
O2 0.38100 0.36480 0.34130 0.01241
O11 -0.27940 0.01940 -0.01940 0.03458
O12 -0.36450 -0.10080 0.11770 0.05345
O13 -0.58170 -0.17530 -0.00200 0.04623
O14 -0.51140 0.17490 0.04990 0.01684
O21 -0.01220 0.26130 0.05300 0.01646
O22 -0.08930 0.14820 0.19160 0.03116
O23 -0.20580 0.46330 0.13850 0.06219
O24 0.16760 0.34160 0.17130 0.05079
O31 0.76130 0.35690 0.32030 0.01431
O32 0.66740 0.47410 0.44660 0.01330
O33 0.99690 0.35800 0.43210 0.02229
O34 0.94680 0.64860 0.37240 0.06269
O41 0.54060 0.64740 0.24700 0.02090
O42 0.41340 0.75710 0.37370 0.03926
O43 0.55440 0.98330 0.28810 0.01355
O44 0.23160 0.89760 0.25510 0.06307