data_global _chemical_name_mineral 'Dravite' loop_ _publ_author_name 'Bosi F' _journal_name_full 'American Mineralogist' _journal_volume 93 _journal_year 2008 _journal_page_first 1647 _journal_page_last 1653 _publ_section_title ; Disordering of Fe2+ over octahedrally coordinated sites of tourmaline ; _database_code_amcsd 0004680 _chemical_compound_source 'Uto Island, south of Stockholm, Sweden' _chemical_formula_sum 'Na.64 Ca.29 K.01 Mg2.241 Fe1.449 Al5.28 Mn.021 Ti.009 B3 Si6 O30.92 F.08 H3.54' _cell_length_a 15.9875 _cell_length_b 15.9875 _cell_length_c 7.2372 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1601.999 _exptl_crystal_density_diffrn 3.131 _symmetry_space_group_name_H-M 'R 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+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 NaX 0.00000 0.00000 0.22803 0.64000 0.01210 CaX 0.00000 0.00000 0.22803 0.29000 0.01210 KX 0.00000 0.00000 0.22803 0.01000 0.01210 MgY 0.12314 0.06157 0.63654 0.42700 0.00720 FeY 0.12314 0.06157 0.63654 0.38300 0.00720 AlY 0.12314 0.06157 0.63654 0.18000 0.00720 MnY 0.12314 0.06157 0.63654 0.00700 0.00720 TiY 0.12314 0.06157 0.63654 0.00300 0.00720 AlZ 0.29818 0.26182 0.61179 0.79000 0.00540 MgZ 0.29818 0.26182 0.61179 0.16000 0.00540 FeZ 0.29818 0.26182 0.61179 0.05000 0.00540 B 0.11004 0.22008 0.45391 1.00000 0.00670 SiT 0.19155 0.18979 0.00000 1.00000 0.00500 O1W 0.00000 0.00000 0.77405 0.38000 0.01180 O-H1W 0.00000 0.00000 0.77405 0.54000 0.01180 FO1W 0.00000 0.00000 0.77405 0.08000 0.01180 O2 0.06076 0.12152 0.48109 1.00000 0.00990 O3V 0.26447 0.13224 0.51197 1.00000 0.01150 O4 0.09254 0.18508 0.07090 1.00000 0.00980 O5 0.18277 0.09138 0.09062 1.00000 0.00990 O6 0.19543 0.18604 0.77857 1.00000 0.00840 O7 0.28443 0.28420 0.07916 1.00000 0.00870 O8 0.20917 0.26991 0.44095 1.00000 0.01020 H 0.25100 0.12550 0.38880 1.00000 0.04000