data_global _chemical_name_mineral 'Amarantite' loop_ _publ_author_name 'Mereiter K' _journal_name_full 'ICSD Communications' _journal_volume 2018 _journal_year 2018 _journal_page_first _journal_page_last https://dx.doi.org/10.25505/fiz.icsd.cc20vqvg _publ_section_title ; Experimental crystal structure determination Note: T = 100 K ; _database_code_amcsd 0020885 _chemical_compound_source 'Tierra Amarilla, Chile' _chemical_formula_sum 'Fe S O8 H7' _cell_length_a 6.6278 _cell_length_b 8.8605 _cell_length_c 11.5790 _cell_angle_alpha 97.564 _cell_angle_beta 95.709 _cell_angle_gamma 90.355 _cell_volume 670.596 _exptl_crystal_density_diffrn 2.208 _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 0.35586 0.58823 0.56394 0.00506 Fe2 0.72601 0.42698 0.73715 0.00544 S1 0.42256 0.67187 0.85013 0.00601 O1 0.35448 0.70163 0.72753 0.00756 O2 0.53395 0.52634 0.84282 0.00873 O3 0.24095 0.65498 0.90930 0.01041 O4 0.55386 0.79765 0.90699 0.01126 S2 -0.05575 0.71187 0.43207 0.00529 O5 0.06463 0.66801 0.53826 0.00743 O6 0.08264 0.72074 0.34002 0.00749 O7 -0.15008 0.85710 0.45951 0.00896 O8 -0.21049 0.59144 0.38790 0.00823 O9 0.61304 0.48829 0.59596 0.00655 O1W 0.47052 0.79781 0.53909 0.00935 H1A 0.53892 0.83803 0.59574 0.02800 H1B 0.53006 0.80414 0.48307 0.02800 O2W 0.90906 0.61746 0.75213 0.00877 H2A 0.93580 0.64089 0.69092 0.04200 H2B 0.00973 0.62781 0.79687 0.02800 O3W 0.89662 0.38697 0.88658 0.01055 H3A 0.84708 0.37561 0.94516 0.03400 H3B 0.99775 0.33824 0.88482 0.02500 O4W 0.54804 0.23774 0.73279 0.01009 H4A 0.59428 0.15464 0.73345 0.03100 H4B 0.45368 0.24344 0.77109 0.02700 O5W 0.68862 0.95517 0.73111 0.01241 H5A 0.80904 0.95389 0.72969 0.03000 H5B 0.66150 0.91509 0.78577 0.04000 O6W 0.10335 0.96652 0.72094 0.01150 H6A 0.17000 0.89141 0.71842 0.02500 H6B 0.11004 0.00191 0.66131 0.03700 O7W 0.23899 0.21972 0.87282 0.01131 H7B 0.29138 0.20604 0.93577 0.04000 H7A 0.20096 0.13892 0.83804 0.02800 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 0.00500 0.00535 0.00484 0.00026 0.00061 0.00065 Fe2 0.00533 0.00609 0.00503 0.00035 0.00050 0.00124 S1 0.00599 0.00695 0.00498 0.00024 0.00062 0.00034 O1 0.00970 0.00830 0.00460 0.00104 0.00024 0.00072 O2 0.01000 0.00860 0.00820 0.00309 0.00282 0.00199 O3 0.00750 0.01660 0.00790 0.00160 0.00294 0.00280 O4 0.01340 0.00960 0.00940 -0.00320 -0.00230 -0.00080 S2 0.00498 0.00522 0.00590 0.00031 0.00082 0.00141 O5 0.00640 0.00980 0.00630 0.00131 0.00002 0.00250 O6 0.00730 0.00830 0.00760 0.00069 0.00296 0.00199 O7 0.01000 0.00670 0.01080 0.00298 0.00309 0.00170 O8 0.00750 0.00780 0.00940 -0.00256 -0.00094 0.00271 O9 0.00650 0.00790 0.00530 0.00097 0.00029 0.00117 O1W 0.01090 0.00840 0.00920 -0.00154 0.00311 0.00120 O2W 0.00830 0.01050 0.00750 -0.00222 -0.00007 0.00190 O3W 0.00920 0.01630 0.00700 0.00390 0.00153 0.00420 O4W 0.00870 0.00790 0.01470 0.00024 0.00370 0.00310 O5W 0.01110 0.01030 0.01630 -0.00070 0.00100 0.00370 O6W 0.01410 0.00890 0.01180 0.00180 0.00170 0.00240 O7W 0.01160 0.01170 0.01020 -0.00020 -0.00090 0.00100