data_global _chemical_name_mineral 'Peretaite' loop_ _publ_author_name 'Menchetti S' 'Sabelli C' _journal_name_full 'American Mineralogist' _journal_volume 65 _journal_year 1980 _journal_page_first 940 _journal_page_last 946 _publ_section_title ; Peretaite, CaSb4O4(OH)2(SO4)2*2H2O: Its atomic arrangement and twinning ; _database_code_amcsd 0000796 _chemical_formula_sum 'Sb4 Ca S2 O16 H6' _cell_length_a 24.665 _cell_length_b 5.6006 _cell_length_c 10.185 _cell_angle_alpha 90 _cell_angle_beta 95.98 _cell_angle_gamma 90 _cell_volume 1399.288 _exptl_crystal_density_diffrn 4.050 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Sb1 0.29249 0.50504 0.51525 ? Sb2 0.31537 0.05196 0.26706 ? Ca 0.50000 0.18560 0.25000 ? S 0.42010 -0.01630 0.51840 ? O1 0.36000 0.00490 0.52760 ? O2 0.42960 0.04630 0.38290 ? O3 0.45110 0.13910 0.61590 ? O4 0.43780 -0.26350 0.54870 ? O5 0.44460 0.52060 0.30430 ? O6 0.26090 0.17780 0.38710 ? O7 0.26250 0.17870 0.11460 ? O8 0.33940 0.38600 0.26670 ? H1 0.45000 0.60000 0.21000 0.05066 H2 0.45000 0.66000 0.38000 0.05066 H3 0.38200 0.42000 0.28500 0.05066 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 Sb1 0.00610 0.01144 0.01196 0.00070 0.00252 0.00460 Sb2 0.00915 0.00763 0.00936 0.00139 0.00252 -0.00029 Ca 0.00915 0.01319 0.01144 0.00000 0.00126 0.00000 S 0.00915 0.01319 0.01196 -0.00070 0.00126 0.00115 O1 0.00915 0.04020 0.02547 0.00209 0.00378 0.00029 O2 0.01829 0.02256 0.01871 0.00070 0.00504 0.00805 O3 0.02439 0.01923 0.02079 0.00209 -0.00378 -0.00661 O4 0.03049 0.01033 0.01715 0.00070 -0.00126 0.00201 O5 0.01524 0.01430 0.02027 -0.00278 0.00378 -0.00144 O6 0.00305 0.01081 0.00936 -0.00139 0.00504 -0.00029 O7 0.00610 0.00826 0.00572 -0.00209 -0.00126 0.00086 O8 0.00915 0.01049 0.02131 -0.00209 0.00252 0.00029