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: 15-4027 Note: see samples 15-4029 and 15-4024 for plausible typical fowlerite and rhodonite cation distributions ; _database_code_amcsd 0003785 _chemical_formula_sum 'Mn3 Zn Ca Si5 O15' _cell_length_a 9.8337 _cell_length_b 10.4987 _cell_length_c 12.1966 _cell_angle_alpha 108.699 _cell_angle_beta 103.597 _cell_angle_gamma 82.221 _cell_volume 1156.834 _exptl_crystal_density_diffrn 3.736 _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 -0.00129 0.03089 0.14665 0.00730 Mn2 0.00065 0.12699 0.44432 0.00760 Mn3 0.01646 0.20326 0.72930 0.00720 Zn4 0.06612 0.26335 0.02203 0.01110 Ca5 0.99333 0.35410 0.30248 0.01390 Si1 0.20482 0.44858 0.91140 0.00590 Si2 0.21307 0.36507 0.65394 0.00530 Si3 0.21659 0.57849 0.52910 0.00590 Si4 0.21250 0.50579 0.25977 0.00610 Si5 0.20261 0.70071 0.12396 0.00600 OA1 0.12730 0.07330 0.03930 0.00830 OA2 0.11850 0.15850 0.32160 0.00820 OA3 0.11430 0.92260 0.43650 0.00840 OA4 0.12060 0.01340 0.73290 0.00890 OA5 0.13250 0.78990 0.85370 0.00830 OA6 0.09590 0.83220 0.12810 0.00880 OB1 0.12980 0.31870 0.90210 0.00980 OB2 0.12550 0.23430 0.61100 0.00930 OB3 0.12910 0.71000 0.58940 0.01480 OB4 0.12380 0.37960 0.18100 0.01100 OC1 0.17010 0.46740 0.77770 0.00850 OC2 0.16020 0.45620 0.56260 0.01230 OC3 0.16420 0.53620 0.38590 0.01050 OC4 0.15620 0.64270 0.22050 0.00850 OC5 0.14520 0.59030 0.99530 0.00920 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 0.00880 0.00750 0.00660 0.00220 0.00390 -0.00040 Mn2 0.00940 0.01050 0.00640 0.00290 0.00340 -0.00060 Mn3 0.00990 0.00920 0.00620 0.00190 0.00420 0.00020 Zn4 0.01850 0.00790 0.00450 0.00180 0.00040 -0.00340 Ca5 0.01150 0.01750 0.01920 0.01010 0.00760 -0.00070 Si1 0.00790 0.00790 0.00450 0.00070 0.00320 -0.00070 Si2 0.00840 0.00780 0.00490 0.00200 0.00350 0.00060 Si3 0.00880 0.00970 0.00490 0.00270 0.00270 0.00050 Si4 0.00800 0.00900 0.00530 0.00350 0.00280 0.00040 Si5 0.01010 0.00810 0.00590 0.00240 0.00420 0.00090 OA1 0.00810 0.01270 0.00780 0.00190 0.00020 -0.00260 OA2 0.00680 0.01290 0.01110 0.00370 0.00250 -0.00150 OA3 0.01070 0.01160 0.00800 0.00260 0.00260 -0.00210 OA4 0.01030 0.01200 0.01260 0.00740 0.00470 0.00320 OA5 0.01170 0.01000 0.01000 0.00460 0.00640 0.00220 OA6 0.01310 0.01020 0.01110 0.00480 0.00490 0.00120 OB1 0.01360 0.01410 0.00940 0.00470 0.00270 -0.00070 OB2 0.01230 0.01030 0.00950 0.00260 0.00240 -0.00420 OB3 0.01210 0.01510 0.01250 -0.00170 0.00140 0.00410 OB4 0.01190 0.01150 0.01200 0.00110 0.00400 -0.00140 OC1 0.01360 0.00990 0.00620 0.00090 0.00530 -0.00050 OC2 0.01310 0.02200 0.01360 0.01430 0.00310 -0.00070 OC3 0.01190 0.02150 0.00350 0.00530 0.00340 0.00050 OC4 0.00710 0.01240 0.00930 0.00820 0.00370 0.00130 OC5 0.00720 0.01270 0.00440 -0.00200 0.00220 0.00020