data_global _chemical_name_mineral 'Parabutlerite' loop_ _publ_author_name 'Plasil J' 'Petricek V' 'Majzlan J' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 73 _journal_year 2017 _journal_page_first 856 _journal_page_last 862 _publ_section_title ; A commensurately modulated structure of parabutlerite, Fe3+SO4(OH)*2H2O ; _database_code_amcsd 0021044 _chemical_compound_source 'Alcaparrosa mine, Chile' _chemical_formula_sum 'Fe S O7 H5' _cell_length_a 7.2226 _cell_length_b 7.393 _cell_length_c 20.0542 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1070.828 _exptl_crystal_density_diffrn 2.543 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.28890 0.24977 0.62484 0.01500 Fe2 0.28840 0.74975 0.62538 0.01330 S1 0.65847 0.00070 0.62343 0.01170 S2 -0.07744 0.50080 0.62766 0.01490 O1 0.54770 0.15900 0.63680 0.03700 O2 0.03300 0.66170 0.61130 0.02700 O-H3 0.19350 0.99690 0.62704 0.01900 Wat4 0.31980 0.76800 0.52330 0.05200 O5 -0.23920 0.49820 0.58559 0.03610 O6 0.81700 0.99660 0.66640 0.04440 Wat7 0.26750 0.73700 0.72610 0.04600 O-H8 0.38570 0.50060 0.62530 0.04060 Wat9 0.26550 0.25810 0.72870 0.04900 O10 0.03430 0.33680 0.61330 0.02700 O11 -0.12300 0.50090 0.69739 0.07010 O12 0.54410 0.83490 0.63430 0.03700 O13 0.70960 0.99320 0.55450 0.08600 Wat14 0.31480 0.23980 0.52360 0.05700 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 0.01500 0.00610 0.02390 0.00190 -0.00080 -0.00160 Fe2 0.01100 0.00690 0.02200 0.00010 -0.00070 0.00000 S1 0.01030 0.01060 0.01410 0.00050 0.00100 -0.00420 S2 0.01020 0.01590 0.01870 -0.00040 0.00230 0.00550 O1 0.01200 0.01000 0.08800 0.00700 -0.01400 -0.01100 O2 0.02200 0.00900 0.05100 -0.00200 -0.01200 -0.00300 O-H3 0.01420 0.00490 0.03770 -0.00100 0.00260 0.01100 Wat4 0.08400 0.04400 0.02700 -0.00400 0.03100 -0.01400 O5 0.02000 0.02370 0.06400 0.00400 -0.01980 -0.00100 O6 0.03900 0.02150 0.07300 0.00000 -0.03800 -0.01400 Wat7 0.06100 0.05800 0.01700 -0.01800 -0.00900 0.01200 O-H8 0.01560 0.00590 0.10000 0.00000 -0.00720 -0.02300 Wat9 0.06200 0.05800 0.02600 0.00500 -0.00900 -0.01000 O10 0.00600 0.01100 0.06400 0.00100 -0.00300 -0.00600 O11 0.07800 0.10500 0.02800 0.02100 0.02100 -0.00100 O12 0.01200 0.01000 0.08900 0.00100 0.00000 0.00300 O13 0.11700 0.11600 0.02600 0.01900 0.04000 0.01000 Wat14 0.07200 0.06600 0.03300 -0.01200 0.02400 -0.01900