data_global _chemical_name_mineral 'Rhodonite' loop_ _publ_author_name 'Nelson W R' 'Griffen D T' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 969 _journal_page_last 983 _publ_section_title ; Crystal chemistry of Zn-rich rhodonite ("fowlerite") Sample: 15-4029 Note: this is a plausible typical cation distribution for rhodonite ; _database_code_amcsd 0003787 _chemical_formula_sum 'Mn4.292 Fe.4 Ca.3 Mg.1 Zn.005 Si5 O15' _cell_length_a 9.8793 _cell_length_b 10.5298 _cell_length_c 12.2257 _cell_angle_alpha 108.744 _cell_angle_beta 103.752 _cell_angle_gamma 82.030 _cell_volume 1167.144 _exptl_crystal_density_diffrn 3.718 _symmetry_space_group_name_H-M 'C -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,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 Mn1 -0.00119 0.03115 0.14686 0.87100 0.00730 Fe1 -0.00119 0.03115 0.14686 0.08000 0.00730 Ca1 -0.00119 0.03115 0.14686 0.05000 0.00730 Mn2 0.00090 0.12570 0.44400 0.87100 0.00710 Fe2 0.00090 0.12570 0.44400 0.08000 0.00710 Ca2 0.00090 0.12570 0.44400 0.05000 0.00710 Mn3 0.01673 0.20471 0.72902 0.87100 0.00760 Ca3 0.01673 0.20471 0.72902 0.10000 0.00760 Fe3 0.01673 0.20471 0.72902 0.08000 0.00760 Mn4 0.06622 0.26336 0.02146 0.82200 0.01110 Mg4 0.06622 0.26336 0.02146 0.10000 0.01110 Fe4 0.06622 0.26336 0.02146 0.08000 0.01110 Zn4 0.06622 0.26336 0.02146 0.00500 0.01110 Mn5 0.99400 0.35950 0.30700 0.85700 0.00940 Ca5 0.99400 0.35950 0.30700 0.10000 0.00940 Fe5 0.99400 0.35950 0.30700 0.08000 0.00940 Si1 0.20494 0.44933 0.91094 1.00000 0.00570 Si2 0.21318 0.36657 0.65330 1.00000 0.00520 Si3 0.21805 0.58031 0.52835 1.00000 0.00530 Si4 0.21443 0.50584 0.25906 1.00000 0.00580 Si5 0.20289 0.70043 0.12364 1.00000 0.00620 OA1 0.12770 0.07220 0.03990 1.00000 0.00830 OA2 0.11920 0.15750 0.32280 1.00000 0.00760 OA3 0.11320 0.92310 0.43660 1.00000 0.00840 OA4 0.11910 0.01370 0.73290 1.00000 0.00820 OA5 0.13280 0.79050 0.85290 1.00000 0.00830 OA6 0.09570 0.83180 0.12820 1.00000 0.00920 OB1 0.12980 0.32000 0.90130 1.00000 0.01000 OB2 0.12570 0.23640 0.60970 1.00000 0.00870 OB3 0.13190 0.71300 0.58670 1.00000 0.01000 OB4 0.12650 0.38060 0.18010 1.00000 0.01030 OC1 0.17050 0.46810 0.77750 1.00000 0.00830 OC2 0.15920 0.46050 0.56390 1.00000 0.00860 OC3 0.16680 0.53490 0.38500 1.00000 0.00880 OC4 0.15730 0.64250 0.21990 1.00000 0.00790 OC5 0.14600 0.59050 0.99470 1.00000 0.00910 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 Mn1 0.00670 0.00600 0.00910 0.00250 0.00120 -0.00030 Fe1 0.00670 0.00600 0.00910 0.00250 0.00120 -0.00030 Ca1 0.00670 0.00600 0.00910 0.00250 0.00120 -0.00030 Mn2 0.00620 0.00680 0.00800 0.00260 0.00040 -0.00020 Fe2 0.00620 0.00680 0.00800 0.00260 0.00040 -0.00020 Ca2 0.00620 0.00680 0.00800 0.00260 0.00040 -0.00020 Mn3 0.00740 0.00680 0.00800 0.00170 0.00120 -0.00020 Ca3 0.00740 0.00680 0.00800 0.00170 0.00120 -0.00020 Fe3 0.00740 0.00680 0.00800 0.00170 0.00120 -0.00020 Mn4 0.01630 0.00750 0.00720 0.00220 -0.00290 -0.00310 Mg4 0.01630 0.00750 0.00720 0.00220 -0.00290 -0.00310 Fe4 0.01630 0.00750 0.00720 0.00220 -0.00290 -0.00310 Zn4 0.01630 0.00750 0.00720 0.00220 -0.00290 -0.00310 Mn5 0.00830 0.00800 0.01300 0.00390 0.00330 -0.00060 Ca5 0.00830 0.00800 0.01300 0.00390 0.00330 -0.00060 Fe5 0.00830 0.00800 0.01300 0.00390 0.00330 -0.00060 Si1 0.00450 0.00610 0.00560 0.00150 -0.00070 -0.00080 Si2 0.00450 0.00520 0.00580 0.00200 0.00000 -0.00070 Si3 0.00430 0.00590 0.00540 0.00210 -0.00030 -0.00020 Si4 0.00460 0.00670 0.00640 0.00280 0.00000 -0.00060 Si5 0.00540 0.00550 0.00700 0.00200 0.00020 0.00040 OA1 0.00520 0.00880 0.00970 0.00280 -0.00070 -0.00020 OA2 0.00430 0.00860 0.01030 0.00450 0.00070 0.00060 OA3 0.00570 0.00870 0.01050 0.00270 0.00100 -0.00120 OA4 0.00550 0.00810 0.01120 0.00370 0.00090 -0.00070 OA5 0.00600 0.00750 0.01060 0.00230 0.00050 -0.00140 OA6 0.00800 0.00570 0.01310 0.00300 0.00120 0.00090 OB1 0.00980 0.00890 0.01120 0.00240 0.00080 -0.00420 OB2 0.00820 0.00850 0.00900 0.00210 -0.00090 -0.00480 OB3 0.00800 0.00840 0.01180 0.00140 0.00180 0.00110 OB4 0.01020 0.01040 0.00910 0.00080 0.00070 -0.00430 OC1 0.00810 0.00910 0.00670 0.00260 0.00050 0.00150 OC2 0.00710 0.01070 0.01020 0.00720 -0.00050 -0.00190 OC3 0.00740 0.01320 0.00610 0.00360 0.00040 -0.00150 OC4 0.00680 0.00880 0.00960 0.00540 0.00150 0.00080 OC5 0.00720 0.00930 0.00730 -0.00110 0.00020 0.00020