data_global _chemical_name_mineral 'Chalcoalumite' loop_ _publ_author_name 'Hawthorne F C' 'Cooper M A' _journal_name_full 'Mineralogical Magazine' _journal_volume 77 _journal_year 2013 _journal_page_first 2901 _journal_page_last 2912 _publ_section_title ; The crystal structure of chalcoalumite: mechanisms of Jahn-Teller-driven distortion in [6]Cu2+-containing oxysalts ; _database_code_amcsd 0019969 _chemical_compound_source 'Bisbee, Arizona, USA' _chemical_formula_sum 'Cu Al4 S O19.483 H18.966' _cell_length_a 10.228 _cell_length_b 8.929 _cell_length_c 17.098 _cell_angle_alpha 90 _cell_angle_beta 95.800 _cell_angle_gamma 90 _cell_volume 1553.495 _exptl_crystal_density_diffrn 2.285 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-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 Cu 0.74871 0.50020 0.49406 1.00000 0.01027 Al1 0.00286 0.32667 0.50357 1.00000 0.00993 Al2 0.49758 0.67520 0.50148 1.00000 0.01061 Al3 0.25324 0.16052 0.49944 1.00000 0.01033 Al4 0.24511 -0.15945 0.49702 1.00000 0.01109 S 0.48868 0.10515 0.74290 1.00000 0.01769 O1 0.58554 0.50007 0.55216 1.00000 0.01160 O2 0.91756 0.49687 0.44494 1.00000 0.01020 O3 0.65339 0.32353 0.44067 1.00000 0.01290 O4 0.85631 0.31444 0.56145 1.00000 0.01360 O5 0.11276 0.19553 0.56067 1.00000 0.01270 O6 0.18188 0.00447 0.43737 1.00000 0.01360 O7 0.64111 0.68906 0.44022 1.00000 0.01150 O8 0.84633 0.67318 0.55416 1.00000 0.01160 O9 -0.10271 0.19348 0.44411 1.00000 0.01270 O10 0.60574 0.80479 0.56145 1.00000 0.01310 O11 0.38867 -0.19697 0.44224 1.00000 0.01320 O12 0.31366 -0.00303 0.55849 1.00000 0.01350 O13 0.52462 0.02155 0.67381 1.00000 0.02290 O14 0.91716 0.49570 0.29136 1.00000 0.03470 O15 0.60893 0.16165 0.78789 1.00000 0.03150 O16 0.40475 0.23331 0.71722 1.00000 0.03090 O17 -0.15408 -0.22030 0.21994 1.00000 0.03130 Wat18 0.72380 0.40460 0.69410 0.69700 0.04730 Wat18A 0.84270 0.26560 0.72170 0.35000 0.06900 Wat18B 0.66120 0.50600 0.70440 0.43600 0.12600 O19 -0.03130 0.01001 0.31308 1.00000 0.03440 H1 -0.24440 -0.22100 0.23400 1.00000 0.10100 H2 -0.12400 -0.32260 0.23200 1.00000 0.09300 H5 -0.04600 0.09930 0.28000 1.00000 0.04500 H6 -0.06300 -0.07500 0.28050 1.00000 0.07900 H7 0.61100 0.49500 0.60890 1.00000 0.04500 H8 0.91300 0.49100 0.38751 1.00000 0.02900 H9 0.65200 0.31300 0.38360 1.00000 0.03300 H10 0.85500 0.32000 0.61900 1.00000 0.04400 H11 0.09700 0.12100 0.60070 1.00000 0.06300 H12 0.12200 0.01000 0.38900 1.00000 0.04500 H13 0.62400 0.70200 0.38320 1.00000 0.02600 H14 0.86200 0.66800 0.61160 1.00000 0.03200 H15 -0.08500 0.12800 0.40030 1.00000 0.05600 H16 0.59000 0.86900 0.60600 1.00000 0.05100 H17 0.40600 -0.13500 0.39720 1.00000 0.05600 H18 0.38200 -0.00500 0.60290 1.00000 0.05900 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 Cu 0.00500 0.00812 0.01797 -0.00049 0.00255 -0.00068 Al1 0.00550 0.00930 0.01510 -0.00034 0.00200 -0.00019 Al2 0.00570 0.00910 0.01730 0.00002 0.00222 0.00035 Al3 0.00690 0.00780 0.01650 -0.00023 0.00250 -0.00001 Al4 0.00720 0.00790 0.01870 -0.00053 0.00353 -0.00041 S 0.01837 0.02100 0.01360 -0.00112 0.00114 0.00011 O1 0.00890 0.01020 0.01540 -0.00050 0.00000 0.00020 O2 0.00810 0.01040 0.01210 -0.00060 0.00080 -0.00050 O3 0.00990 0.01310 0.01630 0.00120 0.00440 0.00200 O4 0.01060 0.01350 0.01770 -0.00450 0.00630 -0.00430 O5 0.00950 0.01280 0.01640 0.00170 0.00420 0.00420 O6 0.01070 0.00990 0.01950 -0.00060 -0.00280 -0.00050 O7 0.00890 0.01120 0.01480 -0.00250 0.00320 -0.00190 O8 0.00860 0.01290 0.01390 0.00150 0.00320 0.00200 O9 0.00910 0.01210 0.01760 -0.00210 0.00430 -0.00430 O10 0.00940 0.01250 0.01810 -0.00180 0.00450 -0.00460 O11 0.00840 0.01270 0.01930 0.00230 0.00490 0.00450 O12 0.01020 0.00940 0.02020 -0.00020 -0.00300 0.00040 O13 0.02690 0.02400 0.01840 0.00160 0.00540 -0.00150 O14 0.04560 0.04110 0.01890 0.01750 0.00990 0.00030 O15 0.02620 0.04130 0.02530 -0.00780 -0.00660 -0.00180 O16 0.03190 0.03220 0.02800 0.01240 0.00040 -0.00150 O17 0.02780 0.03170 0.03530 0.00210 0.00770 0.00200 Wat18 0.05300 0.05800 0.03210 -0.02250 0.00920 -0.00710 Wat18A 0.07100 0.09000 0.04400 -0.03300 0.00300 -0.00300 Wat18B 0.07300 0.27000 0.03600 -0.06500 0.01400 -0.01500 O19 0.04440 0.03150 0.02620 -0.00240 -0.00130 0.00200