data_global _amcsd_formula_title 'As2(SO4)3' loop_ _publ_author_name 'Douglade J' 'Mercier R' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 38 _journal_year 1982 _journal_page_first 720 _journal_page_last 723 _publ_section_title ; Structure cristalline et covalence des liaisons dans le sulfate d'arsenic(III), As2(SO4)3 Note: anisoB's from ICSD ; _database_code_amcsd 0009755 _chemical_formula_sum 'As2 S3 O12' _cell_length_a 9.389 _cell_length_b 5.255 _cell_length_c 19.355 _cell_angle_alpha 90 _cell_angle_beta 91.88 _cell_angle_gamma 90 _cell_volume 954.446 _exptl_crystal_density_diffrn 3.048 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv As1 0.37800 0.18690 0.12917 0.01102 As2 0.12720 0.23700 0.37043 0.01064 S1 0.30120 0.06430 -0.01390 0.01216 S2 0.64670 0.41020 0.18400 0.01279 S3 0.08720 0.35470 0.15270 0.01241 O11 0.35850 0.26890 0.03700 0.01684 O12 0.15880 0.18570 -0.03870 0.01988 O13 0.27530 -0.16200 0.02230 0.02609 O14 0.39060 0.06080 -0.07220 0.02305 O21 0.50480 0.44180 0.14190 0.01735 O22 0.75720 0.45030 0.12690 0.01748 O23 0.65850 0.61750 0.23100 0.02457 O24 0.65740 0.15910 0.20910 0.02634 O31 0.24480 0.43010 0.15190 0.01570 O32 0.02060 0.54230 0.09960 0.01710 O33 0.07460 0.10400 0.12570 0.02368 O34 0.02910 0.41230 0.21770 0.02292 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 0.00981 0.01595 0.01137 0.00025 0.00000 0.00103 As2 0.00937 0.02029 0.00948 0.00025 0.00092 -0.00103 S1 0.01338 0.01903 0.00948 0.00325 0.00000 0.00051 S2 0.00937 0.02015 0.01137 -0.00225 0.00092 -0.00103 S3 0.00892 0.01777 0.01327 0.00025 0.00276 0.00103 O11 0.02364 0.01987 0.01137 0.00050 -0.00184 0.00103 O12 0.01338 0.04057 0.01327 0.00675 -0.00184 0.00721 O13 0.03658 0.02057 0.02275 -0.00025 0.00092 0.00257 O14 0.02498 0.03567 0.01327 0.00824 0.00644 -0.00154 O21 0.00981 0.02126 0.02275 -0.00300 -0.00184 -0.00103 O22 0.01249 0.02616 0.01706 -0.00500 0.00644 -0.00412 O23 0.02855 0.03372 0.01706 -0.00924 0.00828 -0.01133 O24 0.02677 0.02714 0.02654 -0.00300 -0.00184 0.00875 O31 0.00848 0.02084 0.01896 0.00200 0.00092 -0.00257 O32 0.00937 0.02980 0.01517 0.00400 0.00276 0.00618 O33 0.02052 0.02280 0.03033 -0.00400 0.00736 -0.00566 O34 0.02721 0.03330 0.01517 0.00475 0.01104 0.00154