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: 15-4020 Note: see samples 15-4029 and 15-4024 for plausible typical fowlerite and rhodonite cation distributions ; _database_code_amcsd 0003784 _chemical_formula_sum 'Mn3 Zn Ca Si5 O15' _cell_length_a 9.8393 _cell_length_b 10.4941 _cell_length_c 12.1977 _cell_angle_alpha 108.751 _cell_angle_beta 103.751 _cell_angle_gamma 82.091 _cell_volume 1155.872 _exptl_crystal_density_diffrn 3.739 _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_U_iso_or_equiv Mn1 -0.00166 0.03116 0.14652 0.00680 Mn2 0.00066 0.12629 0.44394 0.00690 Mn3 0.01659 0.20350 0.72902 0.00680 Zn4 0.06736 0.26305 0.02148 0.01000 Ca5 0.99327 0.35632 0.30409 0.01170 Si1 0.20478 0.44852 0.91125 0.00530 Si2 0.21313 0.36537 0.65353 0.00470 Si3 0.21691 0.57916 0.52866 0.00530 Si4 0.21294 0.50565 0.25923 0.00580 Si5 0.20221 0.70052 0.12350 0.00550 OA1 0.12720 0.07310 0.03940 0.00760 OA2 0.11830 0.15810 0.32200 0.00740 OA3 0.11380 0.92290 0.43640 0.00770 OA4 0.12040 0.01360 0.73310 0.00810 OA5 0.13310 0.79020 0.85300 0.00870 OA6 0.09530 0.83200 0.12770 0.00800 OB1 0.13000 0.31880 0.90180 0.00950 OB2 0.12620 0.23440 0.61020 0.00810 OB3 0.13010 0.71180 0.58800 0.01190 OB4 0.12380 0.37980 0.17990 0.01060 OC1 0.17000 0.46770 0.77770 0.00780 OC2 0.15990 0.45770 0.56340 0.01030 OC3 0.16470 0.53520 0.38520 0.00940 OC4 0.15610 0.64290 0.22030 0.00800 OC5 0.14540 0.58960 0.99510 0.00820 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 0.00840 0.00460 0.00740 0.00180 0.00240 0.00030 Mn2 0.00850 0.00580 0.00610 0.00180 0.00170 0.00010 Mn3 0.00880 0.00510 0.00660 0.00140 0.00270 0.00020 Zn4 0.01780 0.00560 0.00540 0.00180 -0.00100 -0.00240 Ca5 0.01090 0.01170 0.01630 0.00770 0.00560 -0.00010 Si1 0.00620 0.00420 0.00510 0.00090 0.00080 -0.00060 Si2 0.00600 0.00390 0.00490 0.00160 0.00170 -0.00040 Si3 0.00610 0.00490 0.00490 0.00170 0.00140 0.00030 Si4 0.00640 0.00540 0.00580 0.00240 0.00140 0.00050 Si5 0.00730 0.00390 0.00500 0.00080 0.00200 0.00090 OA1 0.00660 0.00810 0.00790 0.00310 0.00030 0.00030 OA2 0.00570 0.00750 0.00890 0.00230 0.00120 -0.00110 OA3 0.00710 0.00720 0.00770 0.00100 0.00030 -0.00230 OA4 0.00730 0.00740 0.01060 0.00390 0.00340 0.00180 OA5 0.00770 0.00670 0.01100 0.00220 0.00230 0.00100 OA6 0.00860 0.00410 0.01020 0.00190 0.00080 0.00080 OB1 0.01220 0.00770 0.00950 0.00260 0.00210 -0.00440 OB2 0.01110 0.00570 0.00710 0.00150 0.00110 -0.00220 OB3 0.01360 0.00880 0.00960 -0.00090 0.00310 0.00430 OB4 0.01270 0.00810 0.01000 0.00100 0.00150 -0.00330 OC1 0.01220 0.00730 0.00420 0.00140 0.00310 0.00050 OC2 0.00800 0.01430 0.01210 0.00970 0.00060 -0.00100 OC3 0.01110 0.01400 0.00400 0.00450 0.00120 -0.00060 OC4 0.00940 0.00800 0.00860 0.00540 0.00360 0.00350 OC5 0.00920 0.00720 0.00600 0.00000 0.00160 0.00150