data_global _chemical_name_mineral 'Quenstedtite' loop_ _publ_author_name 'Mereiter K' _journal_name_full 'ICSD Communications' _journal_volume 2020 _journal_year 2020 _journal_page_first _journal_page_last DOI: 10.25505/fiz.icsd.cc25lg8j _publ_section_title ; Experimental crystal structure determination ; _database_code_amcsd 0020888 _chemical_compound_source 'Tierra Amarilla, Chile' _chemical_formula_sum 'Fe2 S3 O23 H22' _cell_length_a 6.1800 _cell_length_b 23.583 _cell_length_c 6.5400 _cell_angle_alpha 94.140 _cell_angle_beta 101.680 _cell_angle_gamma 96.350 _cell_volume 923.305 _exptl_crystal_density_diffrn 2.151 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,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 Fe1 0.14137 0.11476 0.33701 0.01515 Fe2 0.53182 0.38163 0.75681 0.01317 S1 0.44551 0.07694 0.76219 0.01462 O1 0.32900 0.03027 0.84930 0.03010 O2 0.55990 0.12114 0.92830 0.02790 O3 0.60020 0.05529 0.64420 0.02660 O4 0.27380 0.10345 0.62160 0.03210 S2 0.26355 0.28108 0.95800 0.01393 O5 0.07750 0.31377 0.96840 0.02640 O6 0.40580 0.28355 0.16640 0.02440 O7 0.18770 0.22156 0.87230 0.02620 O8 0.39230 0.30668 0.80780 0.02340 S3 0.87177 0.42671 0.20906 0.01386 O9 0.77130 0.47237 0.30260 0.03100 O10 0.94620 0.38796 0.36560 0.02430 O11 0.05480 0.44950 0.11780 0.02660 O12 0.69800 0.39214 0.04200 0.03300 O13 0.01010 0.13265 0.04460 0.02100 H13A 0.06410 0.16110 -0.00170 0.02500 H13B -0.12540 0.12860 0.00100 0.02500 O14 0.05560 0.18620 0.45520 0.02690 H14A 0.08200 0.19830 0.57970 0.03200 H14B -0.02000 0.20780 0.38820 0.03200 O15 0.20530 0.03927 0.21110 0.02660 H15A 0.25790 0.04270 0.10640 0.03200 H15B 0.26660 0.01520 0.27800 0.03200 O16 0.42770 0.15317 0.28950 0.03050 H16A 0.48360 0.15020 0.18620 0.03700 H16B 0.51180 0.17600 0.37920 0.03700 O17 -0.15740 0.07277 0.34790 0.02700 H17A -0.19400 0.04009 0.28990 0.03200 H17B -0.22900 0.07710 0.43950 0.03200 O18 0.66740 0.45735 0.67990 0.02510 H18A 0.68000 0.45990 0.55810 0.03000 H18B 0.75900 0.48180 0.75580 0.03000 O19 0.37540 0.36958 0.45140 0.02160 H19A 0.38810 0.34190 0.37300 0.02600 H19B 0.24740 0.37730 0.41900 0.02600 O20 0.28100 0.42308 0.81610 0.02360 H20A 0.26200 0.45486 0.77760 0.02800 H20B 0.21710 0.41810 0.91300 0.02800 O21 0.76900 0.34071 0.65840 0.02120 H21A 0.87080 0.33360 0.75090 0.02500 H21B 0.82310 0.35370 0.56420 0.02500 O22 0.63720 0.21392 0.63170 0.04630 H22A 0.61700 0.20250 0.74270 0.05600 H22B 0.63300 0.24866 0.63840 0.05600 O23 0.82670 0.24963 0.21520 0.04650 H23A 0.89610 0.27210 0.15420 0.05600 H23B 0.70610 0.26080 0.21820 0.05600 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 Fe1 0.01583 0.01780 0.01257 0.00393 0.00322 0.00298 Fe2 0.01326 0.01402 0.01203 0.00083 0.00270 0.00127 S1 0.01690 0.01610 0.01150 0.00380 0.00340 0.00190 O1 0.04610 0.01960 0.02790 -0.00290 0.01990 0.00200 O2 0.02300 0.03290 0.02350 -0.00190 0.00230 -0.01050 O3 0.03300 0.02690 0.02670 0.01130 0.01770 0.00450 O4 0.03440 0.04870 0.01670 0.02230 0.00250 0.00850 S2 0.01540 0.01340 0.01350 0.00190 0.00400 0.00220 O5 0.02300 0.03510 0.02560 0.01470 0.00820 0.00800 O6 0.02480 0.03020 0.01660 0.00900 -0.00180 0.00080 O7 0.04140 0.01460 0.02090 -0.00690 0.00810 0.00200 O8 0.02990 0.01750 0.02530 -0.00110 0.01410 0.00210 S3 0.01610 0.01410 0.01160 0.00120 0.00350 0.00210 O9 0.04810 0.02160 0.03340 0.01440 0.02500 0.00690 O10 0.02410 0.03230 0.02020 0.01000 0.00650 0.01330 O11 0.03210 0.02230 0.02850 -0.00450 0.01850 0.00030 O12 0.02890 0.04640 0.01680 -0.00660 -0.00360 -0.00060 O13 0.01960 0.02460 0.01740 -0.00160 0.00100 0.00780 O14 0.03620 0.02710 0.01820 0.01510 0.00250 -0.00020 O15 0.04090 0.02440 0.02150 0.01590 0.01490 0.00790 O16 0.02360 0.03960 0.02610 -0.00670 0.00990 -0.00790 O17 0.02790 0.02580 0.02940 -0.00600 0.01810 -0.00340 O18 0.03460 0.01950 0.02070 -0.00880 0.01230 -0.00130 O19 0.01870 0.02840 0.01660 0.00960 -0.00120 -0.00230 O20 0.03050 0.02120 0.02750 0.01110 0.01850 0.00990 O21 0.01700 0.02920 0.02080 0.00710 0.00730 0.00920 O22 0.05430 0.03400 0.04620 -0.00290 0.00780 -0.00380 O23 0.03450 0.05300 0.06760 0.02450 0.02520 0.04040