data_global _chemical_name_mineral 'Fluor-elbaite' loop_ _publ_author_name 'Burns P C' 'MacDonald D J' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 32 _journal_year 1994 _journal_page_first 31 _journal_page_last 41 _publ_section_title ; The crystal chemistry of manganese-bearing elbaite Sample: T10 ; _database_code_amcsd 0005351 _chemical_compound_source 'Zambia' _chemical_formula_sum 'Ca.06 Na.77 K.01 Ti.03 Al7.11 Mn.81 Li1.05 Si6 B3 F.65 O30.35 H3.35' _cell_length_a 15.872 _cell_length_b 15.872 _cell_length_c 7.138 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1557.293 _exptl_crystal_density_diffrn 3.096 _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 0.06000 0.02380 NaX 0.00000 0.00000 0.84080 0.77000 0.02380 KX 0.00000 0.00000 0.84080 0.01000 0.02380 TiY 0.06188 0.93812 0.44770 0.01000 0.01260 AlY 0.06188 0.93812 0.44770 0.37000 0.01260 MnY 0.06188 0.93812 0.44770 0.27000 0.01260 LiY 0.06188 0.93812 0.44770 0.35000 0.01260 AlZ 0.26101 0.29776 0.46210 1.00000 0.00640 Si 0.19001 0.19194 0.07410 1.00000 0.00550 B 0.89040 0.10960 0.61940 1.00000 0.00790 F1 0.00000 0.00000 0.28980 0.65000 0.04620 O-H1 0.00000 0.00000 0.28980 0.35000 0.04620 O2 0.93900 0.06100 0.59330 1.00000 0.02040 O-H3 0.13450 0.86550 0.56460 1.00000 0.01090 O4 0.90672 0.09328 0.00270 1.00000 0.00870 O5 0.09340 0.90660 -0.01970 1.00000 0.00870 O6 0.18720 0.19730 0.29820 1.00000 0.00860 O7 0.28590 0.28570 -0.00690 1.00000 0.00710 O8 0.27080 0.21000 0.63200 1.00000 0.00880