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: T12 ; _database_code_amcsd 0005355 _chemical_compound_source 'Zambia' _chemical_formula_sum 'Ca.04 Na.77 K.01 Ti.03 Al7.05 Fe.06 Mn.87 Li.99 Si6 B3 F.68 O30.32 H3.32' _cell_length_a 15.926 _cell_length_b 15.926 _cell_length_c 7.106 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1560.879 _exptl_crystal_density_diffrn 3.101 _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 0.04000 0.02510 NaX 0.00000 0.00000 0.84080 0.77000 0.02510 KX 0.00000 0.00000 0.84080 0.01000 0.02510 TiY 0.06187 0.93813 0.44720 0.01000 0.01240 AlY 0.06187 0.93813 0.44720 0.35000 0.01240 FeY 0.06187 0.93813 0.44720 0.02000 0.01240 MnY 0.06187 0.93813 0.44720 0.29000 0.01240 LiY 0.06187 0.93813 0.44720 0.33000 0.01240 AlZ 0.26114 0.29785 0.46170 1.00000 0.00670 Si 0.19001 0.19192 0.07370 1.00000 0.00560 B 0.89020 0.10980 0.61980 1.00000 0.00760 F1 0.00000 0.00000 0.29010 0.68000 0.04740 O-H1 0.00000 0.00000 0.29010 0.32000 0.04740 O2 0.93883 0.06117 0.59260 1.00000 0.02140 O-H3 0.13454 0.86546 0.56440 1.00000 0.01090 O4 0.90671 0.09329 0.00280 1.00000 0.00900 O5 0.09338 0.90662 -0.01950 1.00000 0.00960 O6 0.18750 0.19740 0.29810 1.00000 0.00890 O7 0.28590 0.28570 -0.00710 1.00000 0.00750 O8 0.27070 0.21000 0.63220 1.00000 0.00910