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: 15-4041 Note: see samples 15-4029 and 15-4024 for plausible typical fowlerite and rhodonite cation distributions ; _database_code_amcsd 0003789 _chemical_formula_sum 'Mn3 Zn Ca Si5 O15' _cell_length_a 9.8905 _cell_length_b 10.5423 _cell_length_c 12.2294 _cell_angle_alpha 108.739 _cell_angle_beta 103.773 _cell_angle_gamma 82.050 _cell_volume 1170.176 _exptl_crystal_density_diffrn 3.694 _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 -0.00130 0.03113 0.14693 0.00560 Mn2 0.00087 0.12580 0.44409 0.00560 Mn3 0.01664 0.20497 0.72913 0.00570 Zn4 0.06617 0.26347 0.02144 0.00910 Ca5 0.99374 0.35973 0.30711 0.00740 Si1 0.20513 0.44941 0.91111 0.00460 Si2 0.21346 0.36663 0.65328 0.00370 Si3 0.21825 0.58031 0.52835 0.00380 Si4 0.21433 0.50576 0.25898 0.00430 Si5 0.20267 0.70038 0.12354 0.00440 OA1 0.12750 0.07240 0.04000 0.00650 OA2 0.11920 0.15760 0.32300 0.00650 OA3 0.11350 0.92290 0.43670 0.00640 OA4 0.11920 0.01370 0.73280 0.00700 OA5 0.13330 0.79050 0.85310 0.00710 OA6 0.09550 0.83100 0.12810 0.00760 OB1 0.13030 0.32060 0.90180 0.00860 OB2 0.12610 0.23640 0.60950 0.00830 OB3 0.13200 0.71280 0.58680 0.00820 OB4 0.12640 0.38020 0.17990 0.00870 OC1 0.17050 0.46830 0.77740 0.00720 OC2 0.15930 0.46070 0.56400 0.00700 OC3 0.16650 0.53520 0.38510 0.00710 OC4 0.15740 0.64170 0.21960 0.00670 OC5 0.14590 0.59060 0.99480 0.00790 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 0.00710 0.00550 0.00740 0.00420 0.00380 0.00230 Mn2 0.00740 0.00690 0.00690 0.00450 0.00350 0.00220 Mn3 0.00810 0.00580 0.00640 0.00340 0.00370 0.00190 Zn4 0.01670 0.00730 0.00530 0.00440 -0.00010 -0.00080 Ca5 0.00960 0.00980 0.01340 0.00730 0.00620 0.00140 Si1 0.00510 0.00580 0.00460 0.00340 0.00250 0.00180 Si2 0.00480 0.00470 0.00530 0.00440 0.00260 0.00160 Si3 0.00500 0.00570 0.00400 0.00360 0.00200 0.00200 Si4 0.00490 0.00650 0.00530 0.00490 0.00230 0.00190 Si5 0.00570 0.00560 0.00570 0.00430 0.00300 0.00290 OA1 0.00630 0.00990 0.00850 0.00460 0.00170 0.00160 OA2 0.00430 0.00800 0.00900 0.00510 0.00250 0.00270 OA3 0.00470 0.00740 0.00970 0.00400 0.00050 0.00150 OA4 0.00590 0.00740 0.01050 0.00650 0.00450 0.00400 OA5 0.00730 0.00900 0.00930 0.00550 0.00310 0.00160 OA6 0.01050 0.00470 0.01260 0.00580 0.00560 0.00500 OB1 0.01200 0.01010 0.00750 0.00420 0.00290 -0.00380 OB2 0.01040 0.00760 0.00850 0.00400 0.00170 -0.00240 OB3 0.00970 0.00900 0.01070 0.00150 0.00420 0.00400 OB4 0.01260 0.01050 0.00840 0.00200 0.00280 -0.00350 OC1 0.01060 0.00870 0.00390 0.00320 0.00430 0.00240 OC2 0.00860 0.01090 0.00850 0.00800 0.00340 0.00040 OC3 0.01000 0.01340 0.00390 0.00500 0.00280 0.00090 OC4 0.00780 0.00980 0.00710 0.00700 0.00420 0.00350 OC5 0.00970 0.00880 0.00490 0.00240 0.00250 0.00330