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: 15-4028 Note: see samples 15-4029 and 15-4024 for plausible typical fowlerite and rhodonite cation distributions ; _database_code_amcsd 0003786 _chemical_formula_sum 'Mn3 Zn Ca Si5 O15' _cell_length_a 9.8640 _cell_length_b 10.5237 _cell_length_c 12.2180 _cell_angle_alpha 108.727 _cell_angle_beta 103.705 _cell_angle_gamma 82.082 _cell_volume 1164.330 _exptl_crystal_density_diffrn 3.712 _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 -0.00128 0.03111 0.14683 0.00660 Mn2 0.00093 0.12617 0.44421 0.00660 Mn3 0.01673 0.20418 0.72918 0.00660 Zn4 0.06598 0.26339 0.02164 0.01020 Ca5 0.99395 0.35807 0.30592 0.01020 Si1 0.20500 0.44935 0.91108 0.00510 Si2 0.21304 0.36632 0.65348 0.00470 Si3 0.21770 0.57982 0.52867 0.00470 Si4 0.21395 0.50607 0.25940 0.00540 Si5 0.20285 0.70063 0.12388 0.00540 OA1 0.12700 0.07220 0.03970 0.00750 OA2 0.11880 0.15770 0.32250 0.00740 OA3 0.11350 0.92300 0.43650 0.00760 OA4 0.11940 0.01310 0.73250 0.00780 OA5 0.13290 0.79010 0.85290 0.00780 OA6 0.09570 0.83200 0.12840 0.00880 OB1 0.12980 0.32000 0.90150 0.00920 OB2 0.12540 0.23600 0.61020 0.00800 OB3 0.13100 0.71220 0.58720 0.01040 OB4 0.12580 0.38070 0.18040 0.01020 OC1 0.17060 0.46860 0.77770 0.00750 OC2 0.15970 0.45920 0.56350 0.00930 OC3 0.16620 0.53540 0.38550 0.00920 OC4 0.15710 0.64230 0.22030 0.00780 OC5 0.14570 0.59070 0.99514 0.00810 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 0.00560 0.00670 0.00800 0.00240 0.00260 0.00000 Mn2 0.00560 0.00790 0.00690 0.00240 0.00220 -0.00010 Mn3 0.00610 0.00730 0.00680 0.00160 0.00270 -0.00030 Zn4 0.01520 0.00830 0.00610 0.00200 -0.00080 -0.00280 Ca5 0.00780 0.01140 0.01450 0.00620 0.00530 -0.00050 Si1 0.00370 0.00670 0.00440 0.00100 0.00100 -0.00080 Si2 0.00360 0.00620 0.00490 0.00220 0.00170 -0.00030 Si3 0.00310 0.00690 0.00440 0.00170 0.00140 -0.00010 Si4 0.00360 0.00780 0.00540 0.00260 0.00150 0.00000 Si5 0.00430 0.00630 0.00600 0.00190 0.00220 0.00080 OA1 0.00370 0.01010 0.00850 0.00240 0.00160 0.00010 OA2 0.00200 0.01080 0.01010 0.00380 0.00220 0.00000 OA3 0.00450 0.00970 0.00840 0.00270 0.00070 -0.00110 OA4 0.00390 0.00980 0.01120 0.00440 0.00270 0.00030 OA5 0.00500 0.00890 0.00900 0.00160 0.00220 -0.00060 OA6 0.00820 0.00700 0.01220 0.00380 0.00400 0.00150 OB1 0.00970 0.00930 0.00940 0.00240 0.00260 -0.00360 OB2 0.00810 0.00820 0.00780 0.00200 0.00080 -0.00390 OB3 0.00860 0.00960 0.01170 0.00170 0.00320 0.00230 OB4 0.00820 0.01180 0.00940 0.00070 0.00170 -0.00380 OC1 0.00780 0.00910 0.00610 0.00180 0.00370 0.00110 OC2 0.00760 0.01360 0.01000 0.00740 0.00200 -0.00190 OC3 0.00850 0.01530 0.00460 0.00310 0.00190 -0.00200 OC4 0.00760 0.01020 0.00810 0.00580 0.00300 0.00130 OC5 0.00640 0.00970 0.00570 -0.00090 0.00140 0.00010