data_global _chemical_name_mineral 'Rossmanite' loop_ _publ_author_name 'Selway J B' 'Novak M' 'Hawthorne F C' 'Cerny P' 'Ottolini L' 'Kyser T K' _journal_name_full 'American Mineralogist' _journal_volume 83 _journal_year 1998 _journal_page_first 896 _journal_page_last 900 _publ_section_title ; Rossmanite, _(LiAl2)Al6(Si6O18)(BO3)3(OH)4, a new alkali-deficient tourmaline: Description and crystal structure ; _database_code_amcsd 0002029 _chemical_compound_source 'Rozna, Moravia, Czech Republic' _chemical_formula_sum 'Na.43 Al8.16 Li.84 Si6 B3 O30.9 F.1 H3.83' _cell_length_a 15.770 _cell_length_b 15.770 _cell_length_c 7.085 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1525.927 _exptl_crystal_density_diffrn 3.059 _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 NaX 0.00000 0.00000 0.84080 0.43000 AlY 0.06084 0.93916 0.43730 0.72000 LiY 0.06084 0.93916 0.43730 0.28000 AlZ 0.25942 0.29637 0.46560 1.00000 SiT 0.18965 0.19163 0.07210 1.00000 B 0.89078 0.10922 0.61980 1.00000 O-H1 0.00000 0.00000 0.30150 0.83000 F1 0.00000 0.00000 0.30150 0.10000 O1 0.00000 0.00000 0.30150 0.07000 O2 0.93952 0.06048 0.58090 1.00000 O-H3 0.12998 0.87002 0.56470 1.00000 O4 0.90516 0.09484 -0.00170 1.00000 O5 0.09386 0.90614 -0.02290 1.00000 O6 0.18346 0.19363 0.29880 1.00000 O7 0.28630 0.28694 -0.00340 1.00000 O8 0.27035 0.20965 0.63590 1.00000 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 0.02370 0.02370 0.01930 0.01185 0.00000 0.00000 AlY 0.00510 0.00510 0.00790 0.00140 0.00120 -0.00120 LiY 0.00510 0.00510 0.00790 0.00140 0.00120 -0.00120 AlZ 0.00690 0.00460 0.00450 0.00290 -0.00100 -0.00010 SiT 0.00410 0.00450 0.00500 0.00210 0.00050 0.00020 B 0.00530 0.00530 0.00510 0.00210 0.00000 0.00000 O-H1 0.02160 0.02160 0.00820 0.01080 0.00000 0.00000 F1 0.02160 0.02160 0.00820 0.01080 0.00000 0.00000 O1 0.02160 0.02160 0.00820 0.01080 0.00000 0.00000 O2 0.01380 0.01380 0.01080 0.01120 -0.00010 0.00010 O-H3 0.00950 0.00950 0.00650 -0.00120 0.00110 -0.00110 O4 0.00660 0.00660 0.00830 -0.00010 -0.00030 0.00030 O5 0.00750 0.00750 0.00770 -0.00010 -0.00100 0.00100 O6 0.00810 0.00790 0.00510 0.00340 0.00030 0.00000 O7 0.00540 0.00620 0.00610 0.00170 0.00140 -0.00030 O8 0.00870 0.00490 0.00790 0.00350 -0.00310 -0.00090