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.cc20vqtf _publ_section_title ; Experimental crystal structure determination Note: T = 296 K ; _database_code_amcsd 0020886 _chemical_compound_source 'Tierra Amarilla, Chile' _chemical_formula_sum 'Fe S O8 H7' _cell_length_a 6.6548 _cell_length_b 8.9204 _cell_length_c 11.6053 _cell_angle_alpha 97.260 _cell_angle_beta 95.634 _cell_angle_gamma 90.383 _cell_volume 679.979 _exptl_crystal_density_diffrn 2.178 _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 0.35597 0.58727 0.56398 0.01154 Fe2 0.72506 0.42607 0.73683 0.01282 S1 0.42105 0.66757 0.84931 0.01422 O1 0.35379 0.69757 0.72728 0.01679 O2 0.53502 0.52503 0.84220 0.02075 O3 0.24076 0.64750 0.90754 0.02586 O4 0.54863 0.79299 0.90630 0.02887 S2 -0.05401 0.71110 0.43223 0.01180 O5 0.06671 0.66819 0.53781 0.01654 O6 0.08254 0.71920 0.33970 0.01644 O7 -0.14746 0.85506 0.45873 0.02102 O8 -0.20845 0.59209 0.38986 0.01910 O9 0.61154 0.48665 0.59572 0.01298 O1W 0.47218 0.79573 0.53970 0.02133 H1A 0.53640 0.83940 0.59601 0.04400 H1B 0.53094 0.80467 0.48396 0.05100 O2W 0.90808 0.61492 0.75163 0.02001 H2A 0.93807 0.64121 0.69207 0.05000 H2B 0.00579 0.62473 0.79812 0.04300 O3W 0.89325 0.38407 0.88597 0.02587 H3A 0.84641 0.37605 0.94585 0.04600 H3B 0.99286 0.33447 0.88403 0.03400 O4W 0.54793 0.23778 0.73278 0.02367 H4A 0.59196 0.15472 0.73409 0.03600 H4B 0.45812 0.24676 0.77403 0.04400 O5W 0.68606 0.95588 0.73254 0.03163 H5A 0.80544 0.95703 0.72878 0.04900 H5B 0.66477 0.91998 0.79004 0.05400 O6W 0.10272 0.96573 0.72227 0.02950 H6A 0.16833 0.89078 0.72013 0.05900 H6B 0.10919 0.00028 0.66237 0.06000 O7W 0.23806 0.21904 0.87401 0.02877 H7B 0.28420 0.21022 0.93905 0.06000 H7A 0.20176 0.13714 0.84225 0.05400 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 0.01036 0.01459 0.00979 0.00104 0.00144 0.00169 Fe2 0.01147 0.01717 0.01038 0.00138 0.00115 0.00379 S1 0.01310 0.01953 0.00980 0.00108 0.00132 0.00075 O1 0.02030 0.01990 0.00990 0.00291 0.00091 0.00138 O2 0.02280 0.02440 0.01720 0.00830 0.00730 0.00630 O3 0.01720 0.04660 0.01580 0.00540 0.00696 0.00730 O4 0.03450 0.02690 0.02170 -0.00780 -0.00800 -0.00190 S2 0.00985 0.01365 0.01271 0.00132 0.00196 0.00411 O5 0.01280 0.02450 0.01300 0.00349 0.00060 0.00533 O6 0.01520 0.02020 0.01580 0.00267 0.00619 0.00581 O7 0.02220 0.01740 0.02530 0.00740 0.00780 0.00510 O8 0.01600 0.02060 0.02120 -0.00542 -0.00201 0.00770 O9 0.01176 0.01790 0.00947 0.00243 0.00065 0.00267 O1W 0.02410 0.01960 0.02160 -0.00300 0.00800 0.00330 O2W 0.01720 0.02560 0.01720 -0.00470 0.00004 0.00430 O3W 0.02110 0.04570 0.01330 0.01140 0.00328 0.01140 O4W 0.01850 0.01970 0.03540 0.00030 0.00910 0.00880 O5W 0.02820 0.02600 0.04170 -0.00170 0.00250 0.00920 O6W 0.03760 0.02310 0.02880 0.00490 0.00430 0.00600 O7W 0.02730 0.03310 0.02470 0.00020 -0.00260 0.00340