data_global _chemical_name_mineral 'Rhodonite' loop_ _publ_author_name 'Leverett P' 'Williams P A' 'Hibbs D E' _journal_name_full 'The Mineralogical Record' _journal_volume 39 _journal_year 2008 _journal_page_first 125 _journal_page_last 130 _publ_section_title ; Ca-Mg-Fe-rich rhodonite from the Morro da Mina mine, Conselheiro Lafaiete, Minas Gerais, Brazil ; _database_code_amcsd 0018494 _chemical_compound_source 'the Morro da Mina mine, Conselheiro Lafaiete, Minas Gerais, Brazil' _chemical_formula_sum 'Mn3.81 Mg.35 Fe.33 Ca.51 Si5 O15' _cell_length_a 6.6818 _cell_length_b 7.6330 _cell_length_c 11.795 _cell_angle_alpha 105.49 _cell_angle_beta 92.49 _cell_angle_gamma 94.01 _cell_volume 577.092 _exptl_crystal_density_diffrn 3.666 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-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 0.12599 0.31643 0.44484 0.88000 0.00626 Mg1 0.12599 0.31643 0.44484 0.05000 0.00626 Fe1 0.12599 0.31643 0.44484 0.07000 0.00626 Mn2 -0.03020 0.88219 0.85207 0.89000 0.00600 Mg2 -0.03020 0.88219 0.85207 0.04000 0.00600 Fe2 -0.03020 0.88219 0.85207 0.07000 0.00600 Mn3 0.18772 0.51011 0.73004 0.87000 0.00586 Mg3 0.18772 0.51011 0.73004 0.06000 0.00586 Fe3 0.18772 0.51011 0.73004 0.07000 0.00586 Mn4 0.20459 0.70105 0.02455 0.75000 0.00723 Mg4 0.20459 0.70105 0.02455 0.15000 0.00723 Fe4 0.20459 0.70105 0.02455 0.10000 0.00723 Mn5 0.35490 -0.04369 0.30145 0.42000 0.01047 Ca1 0.35490 -0.04369 0.30145 0.51000 0.01047 Fe5 0.35490 -0.04369 0.30145 0.02000 0.01047 Mg5 0.35490 -0.04369 0.30145 0.05000 0.01047 Si1 0.29379 0.54200 0.26260 1.00000 0.00674 Si2 0.36280 0.73554 0.53066 1.00000 0.00647 Si3 0.15369 0.07625 0.65421 1.00000 0.00622 Si4 0.50381 0.78135 0.87506 1.00000 0.00632 Si5 0.24626 0.25610 0.91103 1.00000 0.00656 O1 0.10990 0.25140 0.61131 1.00000 0.00830 O2 0.19330 0.59990 0.56407 1.00000 0.00860 O3 0.03960 0.04400 0.32101 1.00000 0.00810 O4 0.10630 0.40060 0.26904 1.00000 0.00820 O5 0.05770 0.15790 0.96028 1.00000 0.00820 O6 0.51610 0.57940 0.77974 1.00000 0.00790 O7 0.19260 0.45250 0.90252 1.00000 0.00940 O8 0.37670 0.68320 0.38846 1.00000 0.00980 O9 -0.33880 0.93480 0.85425 1.00000 0.00820 O10 0.41830 0.24400 0.40742 1.00000 0.01490 O11 0.29980 0.13960 0.77781 1.00000 0.00850 O12 0.55210 0.74370 0.00472 1.00000 0.00760 O13 0.26570 0.80070 0.86878 1.00000 0.00820 O14 0.25510 0.68050 0.18616 1.00000 0.01160 O15 0.29400 0.94670 0.56205 1.00000 0.01240 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 0.00590 0.00710 0.00550 0.00042 -0.00026 0.00127 Mg1 0.00590 0.00710 0.00550 0.00042 -0.00026 0.00127 Fe1 0.00590 0.00710 0.00550 0.00042 -0.00026 0.00127 Mn2 0.00500 0.00678 0.00600 0.00103 -0.00026 0.00125 Mg2 0.00500 0.00678 0.00600 0.00103 -0.00026 0.00125 Fe2 0.00500 0.00678 0.00600 0.00103 -0.00026 0.00125 Mn3 0.00540 0.00620 0.00554 0.00081 -0.00089 0.00102 Mg3 0.00540 0.00620 0.00554 0.00081 -0.00089 0.00102 Fe3 0.00540 0.00620 0.00554 0.00081 -0.00089 0.00102 Mn4 0.00810 0.00930 0.00500 0.00372 0.00089 0.00242 Mg4 0.00810 0.00930 0.00500 0.00372 0.00089 0.00242 Fe4 0.00810 0.00930 0.00500 0.00372 0.00089 0.00242 Mn5 0.00850 0.00570 0.01520 -0.00078 0.00363 -0.00077 Ca1 0.00850 0.00570 0.01520 -0.00078 0.00363 -0.00077 Fe5 0.00850 0.00570 0.01520 -0.00078 0.00363 -0.00077 Mg5 0.00850 0.00570 0.01520 -0.00078 0.00363 -0.00077 Si1 0.00600 0.00820 0.00590 0.00080 0.00070 0.00170 Si2 0.00580 0.00850 0.00500 0.00020 -0.00030 0.00190 Si3 0.00600 0.00640 0.00610 0.00030 -0.00010 0.00140 Si4 0.00500 0.00760 0.00590 0.00050 -0.00020 0.00120 Si5 0.00620 0.00790 0.00570 0.00010 -0.00040 0.00210 O1 0.00910 0.00820 0.00770 0.00090 -0.00030 0.00250 O2 0.00920 0.00890 0.00800 -0.00010 0.00100 0.00300 O3 0.00720 0.00890 0.00750 -0.00090 0.00040 0.00160 O4 0.00540 0.00940 0.00940 0.00070 0.00060 0.00190 O5 0.00720 0.00920 0.00830 0.00060 0.00080 0.00260 O6 0.00670 0.00870 0.00730 0.00010 0.00150 0.00020 O7 0.01040 0.00880 0.00940 0.00140 -0.00060 0.00360 O8 0.01100 0.01020 0.00660 -0.00180 0.00140 0.00000 O9 0.00810 0.00880 0.00790 0.00040 0.00050 0.00280 O10 0.00870 0.02680 0.01180 0.00050 -0.00050 0.01000 O11 0.00730 0.01030 0.00670 -0.00010 -0.00140 0.00090 O12 0.00650 0.00960 0.00680 -0.00040 -0.00070 0.00280 O13 0.00600 0.00840 0.01040 0.00140 0.00060 0.00270 O14 0.01050 0.01510 0.01090 0.00220 -0.00090 0.00620 O15 0.01430 0.00620 0.01620 0.00140 0.00750 0.00100