data_global _chemical_name_mineral 'Fluor-liddicoatite' loop_ _publ_author_name 'Ertl A' 'Hughes J M' 'Prowatke S' 'Ludwig T' 'Prasad P S R' 'Brandstatter F' 'Korner W' 'Schuster R' 'Pertlik F' 'Marschall H' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 1847 _journal_page_last 1856 _publ_section_title ; Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite series from Madagascar: Structure, chemistry, and infrared spectroscopic studies Sample: LID52 ; _database_code_amcsd 0004248 _chemical_compound_source 'Anjanabonoina, Madagascar' _chemical_formula_sum 'Ca.41 Na.41 Al7.62 Li1.08 Mn.03 Fe.03 Si5.7 B3.3 F.51 O30.49 H3.489' _cell_length_a 15.8119 _cell_length_b 15.8119 _cell_length_c 7.0925 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1535.671 _exptl_crystal_density_diffrn 3.046 _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 CaX 0.00000 0.00000 0.25000 0.41000 0.01100 NaX 0.00000 0.00000 0.25000 0.41000 0.01100 AlY 0.12240 0.06120 -0.34536 0.54000 0.01020 LiY 0.12240 0.06120 -0.34536 0.36000 0.01020 Mn2+Y 0.12240 0.06120 -0.34536 0.01000 0.01020 Fe2+Y 0.12240 0.06120 -0.34536 0.01000 0.01020 AlZ 0.29674 0.25991 -0.37294 1.00000 0.00815 SiT 0.19188 0.18990 0.01696 0.95000 0.00605 BT 0.19188 0.18990 0.01696 0.05000 0.00605 B 0.10895 0.21790 0.47130 1.00000 0.00830 F1W 0.00000 0.00000 -0.20060 0.51000 0.03030 O1W 0.00000 0.00000 -0.20060 0.49000 0.03030 O2 0.05999 0.11998 0.50220 1.00000 0.01830 O3V 0.26596 0.13298 -0.47460 1.00000 0.01380 O4 0.09304 0.18608 0.09130 1.00000 0.01130 O5 0.18534 0.09267 0.11290 1.00000 0.01180 O6 0.19522 0.18508 -0.20791 1.00000 0.00971 O7 0.28630 0.28569 0.09613 1.00000 0.00872 O8 0.20954 0.27009 0.45660 1.00000 0.00976 H1W 0.05430 0.02715 -0.14600 0.16300 ? H3V 0.26300 0.13150 0.41800 1.00000 0.05200