data_global _amcsd_formula_title 'As2O(SO4)2' loop_ _publ_author_name 'Mercier R' 'Douglade J' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 38 _journal_year 1982 _journal_page_first 1731 _journal_page_last 1735 _publ_section_title ; Structure cristalline d'un oxysulfate d'arsenic(III) As2O(SO4)2 (ou As2O3*(SO3)2) Note: AnisoB's from ICSD ; _database_code_amcsd 0009768 _chemical_formula_sum 'As2 S2 O9' _cell_length_a 6.650 _cell_length_b 6.671 _cell_length_c 16.612 _cell_angle_alpha 90 _cell_angle_beta 94.34 _cell_angle_gamma 90 _cell_volume 734.831 _exptl_crystal_density_diffrn 3.236 _symmetry_space_group_name_H-M 'P 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' 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 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