data_global _chemical_name_mineral 'Alcaparrosaite' loop_ _publ_author_name 'Kampf A R' 'Mills S J' 'Housley R M' 'Williams P A' 'Dini M' _journal_name_full 'Mineralogical Magazine' _journal_volume 76 _journal_year 2012 _journal_page_first 851 _journal_page_last 861 _publ_section_title ; Alcaparrosaite, K3Ti4+Fe3+(SO4)4O(H2O)2, a new hydrophobic Ti4+ sulfate from Alcaparrosa, Chile ; _database_code_amcsd 0019768 _chemical_compound_source 'Alcaparrosa, Chile' _chemical_formula_sum 'K3 (Ti Fe) S4 O19 H4' _cell_length_a 7.55943 _cell_length_b 16.7923 _cell_length_c 12.1783 _cell_angle_alpha 90 _cell_angle_beta 94.076 _cell_angle_gamma 90 _cell_volume 1542.006 _exptl_crystal_density_diffrn 2.831 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K1 0.00000 0.47481 0.75000 1.00000 0.01896 K2 0.25000 0.75000 0.50000 1.00000 0.01914 K3 0.50000 0.39010 0.75000 1.00000 0.03720 Ti4+M 0.61968 0.61072 0.63562 0.50000 0.01168 Fe3+M 0.61968 0.61072 0.63562 0.50000 0.01168 S1 0.26049 0.53961 0.50891 1.00000 0.01092 S2 0.00000 0.68381 0.75000 1.00000 0.01056 S3 0.50000 0.77535 0.75000 1.00000 0.01101 O1 0.10172 0.58733 0.49537 1.00000 0.02160 O2 0.26350 0.48252 0.59862 1.00000 0.01870 O3 0.41890 0.59460 0.52202 1.00000 0.01470 O4 0.71700 0.50419 0.59826 1.00000 0.01460 O5 0.00753 0.73230 0.65145 1.00000 0.01870 O6 0.84151 0.62944 0.73680 1.00000 0.01570 O7 0.65673 0.82283 0.77721 1.00000 0.01950 O8 0.53144 0.72169 0.65363 1.00000 0.01660 O9 0.50000 0.57331 0.75000 1.00000 0.01310 OW 0.75575 0.66205 0.50808 1.00000 0.01660 H1 0.79400 0.63000 0.45900 1.00000 0.12000 H2 0.82500 0.69850 0.53300 1.00000 0.07000 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 K1 0.01620 0.01500 0.02510 0.00000 -0.00210 0.00000 K2 0.01760 0.02070 0.01890 0.00170 -0.00020 0.00200 K3 0.02670 0.02120 0.06460 0.00000 0.01010 0.00000 Ti4+M 0.01078 0.01044 0.01344 0.00056 -0.00181 -0.00212 Fe3+M 0.01078 0.01044 0.01344 0.00056 -0.00181 -0.00212 S1 0.00940 0.01160 0.01170 -0.00037 0.00044 -0.00246 S2 0.00800 0.01080 0.01270 0.00000 -0.00110 0.00000 S3 0.01150 0.00830 0.01310 0.00000 0.00020 0.00000 O1 0.01310 0.02250 0.02900 0.00470 0.00050 -0.00540 O2 0.02310 0.01850 0.01450 -0.00430 0.00210 0.00120 O3 0.01340 0.01540 0.01490 -0.00380 -0.00220 -0.00040 O4 0.01800 0.01310 0.01230 0.00200 -0.00110 -0.00330 O5 0.01820 0.01970 0.01810 -0.00280 -0.00010 0.00620 O6 0.01220 0.01640 0.01810 -0.00420 -0.00310 0.00220 O7 0.01620 0.01620 0.02570 -0.00520 -0.00070 -0.00150 O8 0.02340 0.01190 0.01440 0.00240 0.00140 -0.00090 O9 0.01320 0.01310 0.01300 0.00000 0.00090 0.00000 OW 0.01730 0.01670 0.01600 -0.00210 0.00330 0.00010