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: LID3NEW ; _database_code_amcsd 0004246 _chemical_compound_source 'Anjanabonoina, Madagascar' _chemical_formula_sum 'Ca.57 Na.29 Al7.41 Li1.32 Mn.06 Si5.88 B3.12 F.76 O30.24 H3.24' _cell_length_a 15.8322 _cell_length_b 15.8322 _cell_length_c 7.1034 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1541.982 _exptl_crystal_density_diffrn 3.044 _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 0.75000 0.57000 0.00690 NaX 0.00000 0.00000 0.75000 0.29000 0.00690 AlY -0.12340 -0.06170 0.35180 0.47000 0.01040 LiY -0.12340 -0.06170 0.35180 0.44000 0.01040 Mn2+Y -0.12340 -0.06170 0.35180 0.02000 0.01040 AlZ -0.29675 -0.25965 0.37670 1.00000 0.00810 SiT -0.19203 -0.19009 -0.01194 0.98000 0.00557 BT -0.19203 -0.19009 -0.01194 0.02000 0.00557 B -0.10891 -0.21782 -0.46680 1.00000 0.00820 F1W 0.00000 0.00000 0.20260 0.76000 0.03650 O1W 0.00000 0.00000 0.20260 0.24000 0.03650 O2 -0.05989 -0.11978 -0.49380 1.00000 0.01910 O3V -0.26830 -0.13415 0.47830 1.00000 0.01290 O4 -0.09253 -0.18506 -0.08660 1.00000 0.01060 O5 -0.18439 -0.09215 -0.10810 1.00000 0.01090 O6 -0.19564 -0.18583 0.21230 1.00000 0.00970 O7 -0.28612 -0.28547 -0.09272 1.00000 0.00845 O8 -0.20964 -0.27022 -0.45300 1.00000 0.00980 H1W -0.05520 -0.02760 0.15100 0.08000 ? H3V -0.26700 -0.13350 -0.41900 1.00000 0.04100