data_global _chemical_name_mineral 'Fluor-buergerite' loop_ _publ_author_name 'Tippe A' 'Hamilton W C' _journal_name_full 'American Mineralogist' _journal_volume 56 _journal_year 1971 _journal_page_first 101 _journal_page_last 113 _publ_section_title ; A neutron-diffraction study of the ferric tourmaline, buergerite ; _database_code_amcsd 0000221 _chemical_compound_source 'Mexquitic, San Luis Potosi, Mexico' _chemical_formula_sum 'Na Fe3 Al6 Si6 B3 F O30 H3' _cell_length_a 15.869 _cell_length_b 15.869 _cell_length_c 7.188 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1567.609 _exptl_crystal_density_diffrn 3.354 _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_U_iso_or_equiv NaX 0.00000 0.00000 0.21186 ? FeY -0.06614 0.06614 0.62217 ? AlZ 0.29925 0.25919 0.60450 ? SiT 0.19171 0.19087 0.00000 ? B 0.11001 -0.11001 0.45172 ? F1 0.00000 0.00000 0.76850 ? O2 0.06042 -0.06042 0.48532 ? O3 -0.13205 0.13205 0.52026 ? O4 0.09463 -0.09463 0.07612 ? O5 -0.09117 0.09117 0.08362 ? O6 0.19320 0.18712 0.77538 ? O7 0.28708 0.28592 0.07513 ? O8 0.20925 0.26971 0.43868 ? H -0.13130 0.13130 0.38890 0.03040 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 NaX 0.03110 0.03110 0.01885 0.01555 0.00000 0.00000 FeY 0.00986 0.00986 0.01531 0.00144 0.00435 -0.00435 AlZ 0.00603 0.00555 0.00610 0.00134 -0.00035 0.00205 SiT 0.00603 0.00593 0.00770 0.00277 -0.00025 -0.00170 B 0.00565 0.00565 0.00890 0.00287 0.00090 -0.00090 F1 0.01837 0.01837 0.00940 0.00919 0.00000 0.00000 O2 0.00947 0.00947 0.01086 0.00737 0.00045 -0.00045 O3 0.00641 0.00641 0.00997 -0.00038 -0.00055 0.00055 O4 0.00823 0.00823 0.00932 0.00316 -0.00100 0.00100 O5 0.00909 0.00909 0.00780 0.00144 -0.00015 0.00015 O6 0.00679 0.00756 0.00529 0.00211 0.00005 -0.00030 O7 0.00584 0.00450 0.00825 0.00115 0.00005 -0.00105 O8 0.00373 0.00919 0.01076 0.00249 0.00160 0.00260