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: NP3, split atom model ; _database_code_amcsd 0005350 _chemical_compound_source 'Zambia' _chemical_formula_sum 'Ca.15 Na.69 K.01 Ti.12 Al6.96 Fe.66 Mn.48 Li.9 Si5.88 B3 F.54 O30.42 H3.42' _cell_length_a 15.938 _cell_length_b 15.938 _cell_length_c 7.133 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1569.172 _exptl_crystal_density_diffrn 3.122 _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 0.84980 0.15000 0.01920 NaX 0.00000 0.00000 0.84980 0.69000 0.01920 KX 0.00000 0.00000 0.84980 0.01000 0.01920 TiY 0.06191 0.93809 0.45060 0.04000 0.01240 AlY 0.06191 0.93809 0.45060 0.28000 0.01240 FeY 0.06191 0.93809 0.45060 0.22000 0.01240 MnY 0.06191 0.93809 0.45060 0.16000 0.01240 LiY 0.06191 0.93809 0.45060 0.30000 0.01240 AlZ 0.26108 0.29791 0.46740 1.00000 0.00680 Si 0.19012 0.19201 0.07880 0.98000 0.00590 Al 0.19012 0.19201 0.07880 0.02000 0.00590 B 0.89000 0.11000 0.62520 1.00000 0.00770 F1 0.01070 0.00000 0.29290 0.09000 0.04380 O-H1 0.01070 0.00000 0.29290 0.07000 0.04380 O2 0.94810 0.07070 0.59770 0.50000 0.01920 O-H3 0.13470 0.86530 0.56930 1.00000 0.01110 O4 0.90680 0.09320 0.00800 1.00000 0.00950 O5 0.09320 0.90680 -0.01410 1.00000 0.00950 O6 0.18770 0.19760 0.30370 1.00000 0.00890 O7 0.28610 0.28590 -0.00160 1.00000 0.00810 O8 0.27050 0.20980 0.63780 1.00000 0.00920