data_global _chemical_name_mineral 'Tamarugite' loop_ _publ_author_name 'Mereiter K' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 69 _journal_year 2013 _journal_page_first i63 _journal_page_last i64 _publ_section_title ; Redetermination of tamarugite, NaAl(SO4)2*6H2O ; _database_code_amcsd 0020636 _chemical_compound_source 'Mina Alcaparossa, southwest of Calama, Chile' _chemical_formula_sum 'Na Al S2 O14 H12' _cell_length_a 7.3847 _cell_length_b 25.2814 _cell_length_c 6.1097 _cell_angle_alpha 90 _cell_angle_beta 94.85 _cell_angle_gamma 90 _cell_volume 1136.570 _exptl_crystal_density_diffrn 2.047 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-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 Na 0.61674 0.05252 0.19574 0.02332 Al 0.14270 0.14504 0.67813 0.01380 S1 0.64309 0.18307 0.20951 0.01517 S2 0.70759 0.02063 0.75101 0.01550 O1 0.56130 0.22057 0.04440 0.02430 O2 0.81572 0.16235 0.13994 0.02890 O3 0.51612 0.13940 0.23679 0.02780 O4 0.68102 0.21088 0.42206 0.02650 O5 0.70649 -0.03788 0.73854 0.02360 O6 0.75440 0.04265 0.53995 0.02640 O7 0.52218 0.03764 0.79589 0.02230 O8 0.83689 0.03868 0.93065 0.02530 O9W 0.12417 0.18649 0.41967 0.01999 H9A 0.04100 0.17990 0.33140 0.03600 H9B 0.13940 0.21780 0.42050 0.06000 O10W 0.06021 0.08844 0.49795 0.02460 H10A 0.12920 0.07120 0.43310 0.04000 H10B -0.02710 0.07060 0.51430 0.04800 O11W 0.38482 0.12715 0.63708 0.01946 H11A 0.42370 0.09920 0.68010 0.04200 H11B 0.42250 0.13280 0.52040 0.04000 O12W -0.09652 0.16350 0.73114 0.02140 H12A -0.16750 0.17930 0.64920 0.04500 H12B -0.13630 0.16240 0.84890 0.04700 O13W 0.23469 0.20302 0.84445 0.02560 H13A 0.33640 0.20440 0.90060 0.04600 H13B 0.17440 0.22370 0.90580 0.04700 O14W 0.13788 0.09989 0.92728 0.03250 H14A 0.21990 0.09950 1.02160 0.07300 H14B 0.06850 0.07680 0.95250 0.18000 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 Na 0.02590 0.02580 0.01840 0.00100 0.00270 -0.00160 Al 0.01271 0.01541 0.01329 0.00230 0.00115 0.00043 S1 0.01638 0.01529 0.01387 0.00107 0.00146 0.00165 S2 0.01550 0.01615 0.01499 0.00061 0.00212 0.00103 O1 0.02200 0.02370 0.02560 -0.00510 -0.00670 0.01060 O2 0.02110 0.04540 0.02030 0.00960 0.00340 -0.00310 O3 0.03290 0.01940 0.03190 -0.00570 0.00810 0.00450 O4 0.03520 0.02370 0.01930 0.00960 -0.00460 -0.00450 O5 0.02610 0.01710 0.02830 0.00340 0.00630 -0.00150 O6 0.02560 0.03660 0.01710 -0.01080 0.00210 0.00510 O7 0.01830 0.02120 0.02780 0.00550 0.00440 0.00430 O8 0.02270 0.03350 0.01920 -0.00480 -0.00180 -0.00110 O9W 0.02210 0.01840 0.01880 -0.00150 -0.00200 0.00390 O10W 0.02160 0.01940 0.03440 -0.00460 0.01130 -0.00840 O11W 0.01710 0.01980 0.02220 0.00500 0.00560 0.00320 O12W 0.01640 0.03210 0.01600 0.00800 0.00240 0.00240 O13W 0.01640 0.02890 0.03050 0.00570 -0.00500 -0.01380 O14W 0.02820 0.04360 0.02600 0.00950 0.00410 0.01680