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: 15-4006 Note: see samples 15-4029 and 15-4024 for plausible typical fowlerite and rhodonite cation distributions ; _database_code_amcsd 0003782 _chemical_formula_sum 'Mn3 Zn Ca Si5 O15' _cell_length_a 9.8456 _cell_length_b 10.4992 _cell_length_c 12.2005 _cell_angle_alpha 108.726 _cell_angle_beta 103.724 _cell_angle_gamma 82.113 _cell_volume 1157.758 _exptl_crystal_density_diffrn 3.733 _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 -0.00151 0.03115 0.14654 0.00740 Mn2 0.00065 0.12635 0.44397 0.00770 Mn3 0.01668 0.20343 0.72901 0.00750 Zn4 0.06712 0.26312 0.02153 0.01110 Ca5 0.99344 0.35605 0.30399 0.01270 Si1 0.20479 0.44854 0.91124 0.00580 Si2 0.21323 0.36551 0.65358 0.00530 Si3 0.21695 0.57884 0.52862 0.00580 Si4 0.21289 0.50576 0.25926 0.00620 Si5 0.20225 0.70063 0.12368 0.00600 OA1 0.12710 0.07310 0.03940 0.00810 OA2 0.11840 0.15810 0.32190 0.00770 OA3 0.11380 0.92300 0.43680 0.00830 OA4 0.12010 0.01340 0.73270 0.00810 OA5 0.13300 0.79070 0.85370 0.00860 OA6 0.09560 0.83210 0.12780 0.00990 OB1 0.12980 0.31830 0.90170 0.01010 OB2 0.12530 0.23460 0.61020 0.00900 OB3 0.13020 0.71110 0.58800 0.01300 OB4 0.12400 0.37990 0.17990 0.01110 OC1 0.17020 0.46790 0.77770 0.00760 OC2 0.15990 0.45760 0.56320 0.01180 OC3 0.16490 0.53510 0.38530 0.00980 OC4 0.15640 0.64310 0.22060 0.00850 OC5 0.14520 0.58990 0.99510 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 0.00610 0.00460 0.00770 0.00080 0.00160 -0.00120 Mn2 0.00650 0.00630 0.00660 0.00100 0.00100 -0.00160 Mn3 0.00630 0.00520 0.00660 0.00020 0.00180 -0.00140 Zn4 0.01580 0.00580 0.00560 0.00050 -0.00200 -0.00410 Ca5 0.00840 0.01170 0.01730 0.00710 0.00470 -0.00140 Si1 0.00380 0.00440 0.00450 -0.00080 0.00000 -0.00210 Si2 0.00370 0.00330 0.00450 0.00040 0.00040 -0.00210 Si3 0.00400 0.00460 0.00410 0.00000 0.00010 -0.00120 Si4 0.00410 0.00550 0.00510 0.00140 0.00010 -0.00150 Si5 0.00450 0.00380 0.00550 0.00020 0.00080 -0.00090 OA1 0.00400 0.00690 0.00930 0.00200 -0.00040 -0.00190 OA2 0.00300 0.00660 0.00880 0.00160 0.00040 -0.00170 OA3 0.00420 0.00740 0.00870 0.00170 -0.00050 -0.00260 OA4 0.00490 0.00760 0.01080 0.00310 0.00160 -0.00050 OA5 0.00480 0.00720 0.00980 0.00080 0.00100 -0.00230 OA6 0.00760 0.00470 0.01230 0.00230 0.00170 0.00130 OB1 0.00880 0.00760 0.00940 0.00130 0.00070 -0.00530 OB2 0.00930 0.00810 0.00780 0.00110 0.00060 -0.00520 OB3 0.01020 0.00910 0.01190 -0.00240 0.00140 0.00300 OB4 0.00960 0.00860 0.00920 -0.00060 0.00050 -0.00390 OC1 0.00870 0.00680 0.00490 0.00020 0.00170 -0.00030 OC2 0.00730 0.01390 0.01060 0.00790 0.00020 -0.00340 OC3 0.00830 0.01430 0.00440 0.00240 0.00000 -0.00310 OC4 0.00800 0.00800 0.00730 0.00410 0.00210 -0.00020 OC5 0.00660 0.00830 0.00760 -0.00180 0.00100 -0.00100