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: 15-4024 Note: this is a plausible typical cation distribution for "fowlerite" ; _database_code_amcsd 0003775 _chemical_formula_sum 'Mn3.275 Fe.209 Ca1.001 Zn.41 Mg.13 Si5 O15' _cell_length_a 9.7718 _cell_length_b 10.5084 _cell_length_c 12.2256 _cell_angle_alpha 108.606 _cell_angle_beta 103.017 _cell_angle_gamma 82.482 _cell_volume 1156.844 _exptl_crystal_density_diffrn 3.687 _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 -0.00054 0.02902 0.14788 0.92100 0.00750 Fe1 -0.00054 0.02902 0.14788 0.04100 0.00750 Ca1 -0.00054 0.02902 0.14788 0.03800 0.00750 Mn2 0.00095 0.12814 0.44549 0.91000 0.00820 Ca2 0.00095 0.12814 0.44549 0.05000 0.00820 Fe2 0.00095 0.12814 0.44549 0.04100 0.00820 Mn3 0.01656 0.20355 0.73031 0.91000 0.00770 Ca3 0.01656 0.20355 0.73031 0.05000 0.00770 Fe3 0.01656 0.20355 0.73031 0.04100 0.00770 Mn4 0.05979 0.26466 0.02610 0.44000 0.01110 Zn4 0.05979 0.26466 0.02610 0.41000 0.01110 Mg4 0.05979 0.26466 0.02610 0.13000 0.01110 Fe4 0.05979 0.26466 0.02610 0.04100 0.01110 Ca5 0.99392 0.34520 0.29879 0.86300 0.01490 Mn5 0.99392 0.34520 0.29879 0.09400 0.01490 Fe5 0.99392 0.34520 0.29879 0.04500 0.01490 Si1 0.20460 0.45040 0.91100 1.00000 0.00690 Si2 0.21250 0.36530 0.65440 1.00000 0.00590 Si3 0.21540 0.57850 0.53170 1.00000 0.00650 Si4 0.21200 0.50720 0.26380 1.00000 0.00660 Si5 0.20440 0.70040 0.12490 1.00000 0.00630 OA1 0.12720 0.07000 0.04070 1.00000 0.00960 OA2 0.11830 0.15830 0.32080 1.00000 0.00820 OA3 0.11530 0.92030 0.43510 1.00000 0.00930 OA4 0.12140 0.01330 0.73120 1.00000 0.00960 OA5 0.12950 0.79090 0.85440 1.00000 0.00860 OA6 0.09900 0.83280 0.13090 1.00000 0.00930 OB1 0.13050 0.32070 0.90350 1.00000 0.01190 OB2 0.12510 0.23420 0.61180 1.00000 0.00930 OB3 0.12520 0.70770 0.59460 1.00000 0.01510 OB4 0.12310 0.38020 0.18980 1.00000 0.01310 OC1 0.16870 0.46840 0.77770 1.00000 0.00940 OC2 0.16210 0.45380 0.56160 1.00000 0.01440 OC3 0.16380 0.54330 0.38970 1.00000 0.01240 OC4 0.15670 0.63960 0.21890 1.00000 0.00890 OC5 0.14580 0.59260 0.99530 1.00000 0.00930 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 0.00940 0.00760 0.00620 0.00230 0.00260 -0.00040 Fe1 0.00940 0.00760 0.00620 0.00230 0.00260 -0.00040 Ca1 0.00940 0.00760 0.00620 0.00230 0.00260 -0.00040 Mn2 0.00980 0.00990 0.00470 0.00150 0.00180 -0.00180 Ca2 0.00980 0.00990 0.00470 0.00150 0.00180 -0.00180 Fe2 0.00980 0.00990 0.00470 0.00150 0.00180 -0.00180 Mn3 0.00990 0.00860 0.00520 0.00180 0.00300 -0.00090 Ca3 0.00990 0.00860 0.00520 0.00180 0.00300 -0.00090 Fe3 0.00990 0.00860 0.00520 0.00180 0.00300 -0.00090 Mn4 0.01800 0.00950 0.00450 0.00150 -0.00060 -0.00300 Zn4 0.01800 0.00950 0.00450 0.00150 -0.00060 -0.00300 Mg4 0.01800 0.00950 0.00450 0.00150 -0.00060 -0.00300 Fe4 0.01800 0.00950 0.00450 0.00150 -0.00060 -0.00300 Ca5 0.01430 0.01900 0.01550 0.00860 0.00620 -0.00110 Mn5 0.01430 0.01900 0.01550 0.00860 0.00620 -0.00110 Fe5 0.01430 0.01900 0.01550 0.00860 0.00620 -0.00110 Si1 0.00770 0.00850 0.00400 0.00080 0.00120 -0.00160 Si2 0.00740 0.00730 0.00330 0.00130 0.00120 -0.00170 Si3 0.00740 0.00900 0.00260 0.00110 0.00070 -0.00050 Si4 0.00770 0.00910 0.00330 0.00220 0.00040 -0.00120 Si5 0.00750 0.00800 0.00290 0.00060 0.00140 -0.00030 OA1 0.00810 0.01270 0.00750 0.00180 0.00200 -0.00120 OA2 0.00610 0.01080 0.00860 0.00410 0.00210 0.00050 OA3 0.00850 0.01200 0.00750 0.00250 0.00160 -0.00270 OA4 0.00890 0.01220 0.00840 0.00430 0.00200 0.00080 OA5 0.01110 0.00850 0.00580 0.00210 0.00050 -0.00100 OA6 0.00960 0.00780 0.00950 0.00150 0.00150 -0.00100 OB1 0.01580 0.01270 0.00800 0.00220 0.00280 -0.00500 OB2 0.01380 0.01050 0.00480 0.00270 0.00150 -0.00450 OB3 0.01270 0.01670 0.00930 -0.00240 -0.00070 0.00090 OB4 0.01500 0.01460 0.00830 0.00080 0.00150 -0.00390 OC1 0.01360 0.01260 0.00130 -0.00030 0.00320 -0.00140 OC2 0.01320 0.02270 0.01290 0.01310 0.00050 -0.00470 OC3 0.01240 0.02120 0.00490 0.00510 0.00240 -0.00120 OC4 0.01040 0.01270 0.00630 0.00550 0.00260 -0.00170 OC5 0.00980 0.01130 0.00480 -0.00070 0.00190 -0.00130