data_global _chemical_name_mineral 'Amarantite' loop_ _publ_author_name 'Majzlan J' 'Dachs E' 'Benisek A' 'Plasil J' 'Sejkora J' _journal_name_full 'European Journal of Mineralogy' _journal_volume 30 _journal_year 2018 _journal_page_first 259 _journal_page_last 275 _publ_section_title ; Thermodynamics, crystal chemistry and structural complexity of the Fe(SO4)(OH)(H2O)x phases: Fe(SO4)(OH), metahohmannite, butlerite, parabutlerite, amarantite, hohmannite, and fibroferrite ; _database_code_amcsd 0021026 _chemical_compound_source 'Mina Quetana, Atacama desert, Chile' _chemical_formula_sum 'Fe S O8 H7' _cell_length_a 6.6559 _cell_length_b 8.9161 _cell_length_c 11.6069 _cell_angle_alpha 97.221 _cell_angle_beta 95.655 _cell_angle_gamma 90.412 _cell_volume 679.885 _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 Fel 0.14403 0.91270 0.93600 0.01320 Fe2 0.22511 0.92593 0.23675 0.01440 S1 0.07893 0.83257 0.65069 0.01580 S2 0.44595 0.21124 0.93214 0.01370 O1 0.03500 0.02530 0.34180 0.02110 O2 0.04850 0.29280 0.40620 0.02810 O3 0.14620 0.80230 0.77220 0.01660 O4 0.25890 0.85280 0.59230 0.02610 O5 0.43280 0.83140 0.96190 0.01660 O6 0.41750 0.78160 0.16040 0.01570 O7 0.35280 0.35520 0.95890 0.02100 O8 0.29150 0.09190 0.88990 0.01940 O9 0.11150 0.98630 0.09560 0.01460 O10 0.39810 0.53490 0.77730 0.03060 O11 0.39280 0.88360 0.38620 0.02640 O12 0.04780 0.73790 0.23230 0.02460 O13 0.26250 0.28120 0.62590 0.02950 O14 0.02830 0.70420 0.95980 0.02220 O15 0.18600 0.45590 0.23300 0.03240 O16 0.40730 0.11450 0.25190 0.01980 H1 0.34900 0.89500 0.46000 0.03170 H2 0.51300 0.83300 0.38700 0.03170 H3 0.11100 0.65000 0.24800 0.02950 H4 -0.05100 0.74600 0.28300 0.02950 H5 0.31900 0.61900 0.78200 0.03670 H6 0.38800 0.50000 0.84800 0.03670 H7 0.19300 0.30600 0.55900 0.03540 H8 0.30000 0.37500 0.66700 0.03540 H11 0.32600 0.46400 0.23400 0.03880 H12 0.15100 0.40200 0.29100 0.03880 H13 0.44700 0.14300 0.18600 0.02370 H14 0.52400 0.10900 0.30000 0.02370 H9 -0.06000 0.65900 0.89900 0.02660 H10 -0.04300 0.69100 0.02100 0.02660 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 Fel 0.01170 0.01650 0.01150 0.00080 0.00150 0.00160 Fe2 0.01300 0.01940 0.01130 0.00090 0.00110 0.00380 S1 0.01440 0.02170 0.01120 0.00110 0.00130 0.00120 S2 0.01150 0.01630 0.01410 0.00090 0.00170 0.00430 O1 0.02140 0.02400 0.01980 0.00630 0.00670 0.00750 O2 0.03400 0.02600 0.02100 -0.00680 -0.00750 -0.00250 O3 0.02060 0.01810 0.01080 0.00170 0.00160 0.00010 O4 0.01700 0.04800 0.01630 0.00740 0.00730 0.00900 O5 0.01380 0.02220 0.01450 0.00370 0.00100 0.00560 O6 0.01540 0.01930 0.01420 0.00040 0.00490 0.00610 O7 0.02380 0.01820 0.02280 0.00790 0.00810 0.00520 O8 0.01670 0.01960 0.02270 -0.00630 -0.00130 0.00830 O9 0.01280 0.01880 0.01250 -0.00160 0.00210 0.00250 O10 0.03900 0.02600 0.02700 0.00320 0.00120 0.00490 O11 0.02000 0.04600 0.01520 0.00950 0.00300 0.00930 O12 0.01700 0.02400 0.03600 0.00090 0.00900 0.00870 O13 0.02800 0.03400 0.02420 0.00160 -0.00420 0.00250 O14 0.02390 0.02400 0.02000 -0.00400 0.00760 0.00290 O15 0.02500 0.03000 0.04400 0.00020 0.00460 0.01110 O16 0.01480 0.02600 0.01840 -0.00430 -0.00060 0.00580