data_global _chemical_name_mineral 'Fluor-uvite' loop_ _publ_author_name 'MacDonald D J' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 33 _journal_year 1995 _journal_page_first 849 _journal_page_last 858 _publ_section_title ; The crystal chemistry of Si=Al substitution in tourmaline Sample: T79 ; _database_code_amcsd 0005443 _chemical_compound_source 'East Africa' _chemical_formula_sum 'Ca.769 Na.202 Mg3.288 Ti.036 V.123 Li.054 Cr.009 Al5.862 Si5.628 B3 F.805 O30.195 H3.195' _cell_length_a 15.958 _cell_length_b 15.958 _cell_length_c 7.180 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1583.478 _exptl_crystal_density_diffrn 3.066 _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 0.84080 0.76900 0.01290 NaX 0.00000 0.00000 0.84080 0.20200 0.01290 MgY 0.06327 0.93673 0.43690 0.92600 0.00580 TiY 0.06327 0.93673 0.43690 0.01200 0.00580 VY 0.06327 0.93673 0.43690 0.04100 0.00580 LiY 0.06327 0.93673 0.43690 0.01800 0.00580 CrY 0.06327 0.93673 0.43690 0.00300 0.00580 AlZ 0.26165 0.29795 0.45290 0.91500 0.00520 MgZ 0.26165 0.29795 0.45290 0.08500 0.00520 Si 0.19041 0.19213 0.06600 0.93800 0.00550 Al 0.19041 0.19213 0.06600 0.06200 0.00550 B 0.89018 0.10982 0.61480 1.00000 0.00650 F1 0.00000 0.00000 0.29220 0.80500 0.01040 O-H1 0.00000 0.00000 0.29220 0.19500 0.01040 O2 0.93931 0.06069 0.59200 1.00000 0.00980 O-H3 0.13397 0.86603 0.55580 1.00000 0.00860 O4 0.90784 0.09216 -0.00620 1.00000 0.01110 O5 0.09094 0.90906 -0.02790 1.00000 0.01060 O6 0.18682 0.19610 0.28920 1.00000 0.00810 O7 0.28511 0.28557 -0.01560 1.00000 0.00880 O8 0.27020 0.20947 0.62400 1.00000 0.00900