data_global _chemical_name_mineral 'Wilcoxite' loop_ _publ_author_name 'Peterson R C' 'Joy B R' _journal_name_full 'The Canadian Mineralogist' _journal_volume 51 _journal_year 2013 _journal_page_first 107 _journal_page_last 117 _publ_section_title ; Wilcoxite MgAl(SO4)2F*17H2O, from Rico, Colorado: occurrence and crystal structure ; _database_code_amcsd 0019831 _chemical_compound_source 'Rico, Colorado, USA' _chemical_formula_sum 'Mg.81 Mn.07 Fe.04 Zn.04 Al S2 O24.98 F1.02 H33.96' _cell_length_a 6.644 _cell_length_b 6.749 _cell_length_c 14.892 _cell_angle_alpha 79.664 _cell_angle_beta 80.113 _cell_angle_gamma 63.487 _cell_volume 584.648 _exptl_crystal_density_diffrn 1.627 _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_occupancy _atom_site_U_iso_or_equiv Mg 0.00000 0.00000 0.00000 0.81000 0.00900 Mn 0.00000 0.00000 0.00000 0.07000 0.00900 Fe 0.00000 0.00000 0.00000 0.04000 0.00900 Zn 0.00000 0.00000 0.00000 0.04000 0.00900 Al 0.50000 0.00000 0.50000 1.00000 0.01700 S 0.58830 0.54990 0.24406 1.00000 0.01800 O1 0.48490 0.39450 0.26050 1.00000 0.02700 O2 0.61240 0.62420 0.14530 1.00000 0.02400 O3 0.44470 0.74610 0.29480 1.00000 0.02700 O4 0.81730 0.43380 0.27840 1.00000 0.02400 F 0.24770 0.98260 0.48100 0.51000 0.03200 Wat 0.24770 0.98260 0.48100 0.49000 0.03200 Ow5 0.61790 0.70260 0.56170 1.00000 0.02500 Hw51 0.70500 0.58300 0.52900 1.00000 0.03500 Hw52 0.57200 0.68000 0.63000 1.00000 0.06300 Ow6 0.64350 0.88240 0.38890 1.00000 0.02100 Hw61 0.55200 0.83400 0.35800 1.00000 0.05900 Hw62 0.72300 0.92400 0.36200 1.00000 0.06000 Ow7 0.24370 0.99810 0.06990 1.00000 0.02800 Hw71 0.39900 0.85900 0.08500 1.00000 0.05600 Hw72 0.28500 0.09400 0.09700 1.00000 0.10000 Ow8 0.81460 0.34080 0.00490 1.00000 0.03200 Hw81 0.75500 0.40400 0.04700 1.00000 0.02600 Hw82 0.84000 0.42600 0.95600 1.00000 0.05700 Ow9 0.16850 0.06780 0.87630 1.00000 0.02900 Hw91 0.22200 0.15900 0.87400 1.00000 0.06000 Hw92 0.15300 0.04600 0.82700 1.00000 0.07000 Ow10 0.20530 0.35780 0.14950 1.00000 0.02600 Hw101 0.07800 0.40200 0.19200 1.00000 0.04400 Hw102 0.30700 0.37000 0.18500 1.00000 0.09000 Ow11 0.14730 0.64450 0.53600 1.00000 0.02500 Hw111 0.16100 0.61000 0.58200 1.00000 0.02500 Hw112 0.20000 0.80500 0.50700 1.00000 0.08000 Ow12 0.97220 0.96110 0.28770 1.00000 0.02600 Hw121 0.10600 0.90300 0.29400 1.00000 0.01700 Hw122 0.94500 0.12100 0.28600 1.00000 -0.02100 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 Mg 0.01140 0.00830 0.00910 0.00000 -0.00190 -0.00490 Mn 0.01140 0.00830 0.00910 0.00000 -0.00190 -0.00490 Fe 0.01140 0.00830 0.00910 0.00000 -0.00190 -0.00490 Zn 0.01140 0.00830 0.00910 0.00000 -0.00190 -0.00490 Al 0.01810 0.01530 0.01760 -0.00200 -0.00120 -0.00680 S 0.01900 0.01850 0.01790 -0.00210 -0.00300 -0.00750 O1 0.03480 0.02980 0.02260 0.00000 -0.00370 -0.02110 O2 0.02940 0.02330 0.01780 0.00070 -0.00230 -0.01090 O3 0.02180 0.02710 0.03190 -0.01380 -0.00200 -0.00640 O4 0.01820 0.02510 0.02450 -0.00090 -0.00500 -0.00690 F 0.03030 0.03320 0.03660 -0.00530 -0.00600 -0.01550 Wat 0.03030 0.03320 0.03660 -0.00530 -0.00600 -0.01550 Ow5 0.03080 0.01890 0.02010 -0.00170 0.00110 -0.00760 Ow6 0.02380 0.02220 0.02070 -0.00620 0.00110 -0.01240 Ow7 0.02740 0.02440 0.03220 -0.00230 -0.01200 -0.00830 Ow8 0.04400 0.02350 0.02100 -0.00360 -0.00110 -0.00910 Ow9 0.03900 0.03300 0.02290 -0.00120 -0.00420 -0.02370 Ow10 0.02950 0.02620 0.02490 -0.00120 -0.00580 -0.01310 Ow11 0.03180 0.02030 0.02170 -0.00010 -0.00650 -0.01020 Ow12 0.01820 0.02790 0.03040 -0.00030 -0.00460 -0.01000