data_global _chemical_name_mineral 'Masutomilite' loop_ _publ_author_name 'Mizota T' 'Kato T' 'Harada K' _journal_name_full 'Mineralogical Journal' _journal_volume 13 _journal_year 1986 _journal_page_first 13 _journal_page_last 21 _publ_section_title ; The crystal structure of masutomilite, Mn analogue of zinnwaldite ; _database_code_amcsd 0014426 _chemical_compound_source 'Tanakamiyama, Ohtsu, Japan' _chemical_formula_sum '(K.861 Na.072 Rb.067) Li1.27 Mn.5 Fe.12 Al1.64 Si3.34 O10.54 (F1.46 H.54)' _cell_length_a 5.262 _cell_length_b 9.102 _cell_length_c 10.094 _cell_angle_alpha 90 _cell_angle_beta 100.83 _cell_angle_gamma 90 _cell_volume 474.839 _exptl_crystal_density_diffrn 2.931 _symmetry_space_group_name_H-M 'C 1 2 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 K 0.00000 0.50000 0.00000 0.86100 0.02723 Na 0.00000 0.50000 0.00000 0.07200 0.02723 Rb 0.00000 0.50000 0.00000 0.06700 0.02723 LiM1 0.00000 -0.00810 0.50000 0.63500 0.01381 MnM1 0.00000 -0.00810 0.50000 0.25000 0.01381 FeM1 0.00000 -0.00810 0.50000 0.05000 0.01381 AlM2 0.00000 0.31900 0.50000 0.98000 0.01229 FeM2 0.00000 0.31900 0.50000 0.02000 0.01229 LiM3 0.50000 0.15870 0.50000 0.63500 0.01267 MnM3 0.50000 0.15870 0.50000 0.25000 0.01267 FeM3 0.50000 0.15870 0.50000 0.05000 0.01267 SiT1 0.07510 0.16600 0.22820 0.89000 0.00684 AlT1 0.07510 0.16600 0.22820 0.11000 0.00684 SiT11 0.58520 0.32970 0.22870 0.78000 0.00988 AlT11 0.58520 0.32970 0.22870 0.22000 0.00988 O1 0.03960 -0.00340 0.17270 1.00000 0.01748 O2 0.31830 0.23460 0.17160 1.00000 0.02229 O22 0.82140 0.25730 0.16110 1.00000 0.01722 O3 0.11480 0.16990 0.39190 1.00000 0.01469 O33 0.65860 0.32190 0.39230 1.00000 0.00798 F 0.10880 0.46770 0.39840 0.73000 0.01115 O-H 0.10880 0.46770 0.39840 0.27000 0.01115 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 K 0.02436 0.03022 0.02689 0.00000 0.00467 0.00000 Na 0.02436 0.03022 0.02689 0.00000 0.00467 0.00000 Rb 0.02436 0.03022 0.02689 0.00000 0.00467 0.00000 LiM1 0.00947 0.01679 0.01992 0.00000 0.00519 0.00000 MnM1 0.00947 0.01679 0.01992 0.00000 0.00519 0.00000 FeM1 0.00947 0.01679 0.01992 0.00000 0.00519 0.00000 AlM2 0.00677 0.02099 0.00996 0.00000 0.00000 0.00000 FeM2 0.00677 0.02099 0.00996 0.00000 0.00000 0.00000 LiM3 0.01218 0.01259 0.01494 0.00000 0.00260 0.00000 MnM3 0.01218 0.01259 0.01494 0.00000 0.00260 0.00000 FeM3 0.01218 0.01259 0.01494 0.00000 0.00260 0.00000 SiT1 0.00541 0.00839 0.00996 -0.00238 0.00519 0.00000 AlT1 0.00541 0.00839 0.00996 -0.00238 0.00519 0.00000 SiT11 0.00406 0.01259 0.00996 -0.00477 0.00000 -0.00046 AlT11 0.00406 0.01259 0.00996 -0.00477 0.00000 -0.00046 O1 0.01759 0.01679 0.01494 -0.00238 0.00260 0.00914 O2 0.00541 0.03358 0.02988 -0.00715 0.00779 -0.00914 O22 0.02436 0.01679 0.00996 0.00477 0.00779 -0.00457 O3 0.01083 0.02099 0.00996 0.00000 0.00260 -0.00457 O33 0.00406 0.00839 0.00996 0.00477 0.00000 -0.00457 F 0.00947 0.01259 0.01494 -0.00238 0.00519 0.00000 O-H 0.00947 0.01259 0.01494 -0.00238 0.00519 0.00000