data_global _chemical_name_mineral 'Rossmanite' loop_ _publ_author_name 'Ertl A' 'Rossman G R' 'Hughes J M' 'Prowatke S' 'Ludwig T' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 481 _journal_page_last 487 _publ_section_title ; Mn-bearing "oxy-rossmanite" with tetrahedrally-coordinated Al and B from Austria: Structure, chemistry, and infrared and optical spectroscopic study Sample: REDT1 Reported formula: (Na.46 Ca.01) (Al2.37 Li.33 Mn2+.25 Fe2+.04 Ti4+.01) Al6 (Si5.47 Al.28 B.25) O18 (BO3)3 [(OH)2.85 O.15] [O.86 (OH).10 F.04] Tourmaline ; _database_code_amcsd 0003738 _chemical_compound_source 'Eibenstein an der Thaya, Lower Austria' _chemical_formula_sum 'Na.46 Ca.01 Al8.652 Li.33 Mn.249 Fe.039 Ti.009 Si5.472 B3.252 O30.96 F.04 H4.85' _cell_length_a 15.8031 _cell_length_b 15.8031 _cell_length_c 7.0877 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1532.923 _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 NaX 0.00000 0.00000 0.25000 0.46000 0.02750 CaX 0.00000 0.00000 0.25000 0.01000 0.02750 AlY 0.12146 0.06073 -0.33620 0.79000 0.00814 LiY 0.12146 0.06073 -0.33620 0.11000 0.00814 Mn2Y 0.12146 0.06073 -0.33620 0.08300 0.00814 Fe2Y 0.12146 0.06073 -0.33620 0.01300 0.00814 Ti4Y 0.12146 0.06073 -0.33620 0.00300 0.00814 AlZ 0.29651 0.25999 -0.36430 1.00000 0.00762 SiT 0.19154 0.18958 0.03030 0.91200 0.00598 BT 0.19154 0.18958 0.03030 0.04200 0.00598 AlT 0.19154 0.18958 0.03030 0.04700 0.00598 B 0.10956 0.21912 0.48030 1.00000 0.00770 O1 0.00000 0.00000 -0.20520 0.86000 0.01490 O-H1 0.00000 0.00000 -0.20520 0.10000 0.01490 F1 0.00000 0.00000 -0.20520 0.04000 0.01490 O2 0.06065 0.12131 0.52050 1.00000 0.01300 O3 0.25787 0.12893 -0.46360 1.00000 0.01260 O4 0.09524 0.19049 0.10430 1.00000 0.01240 O5 0.18806 0.09403 0.12580 1.00000 0.01270 O6 0.19340 0.18302 -0.19740 1.00000 0.00945 O7 0.28717 0.28662 0.10440 1.00000 0.00906 O8 0.20959 0.27052 0.46490 1.00000 0.00910 H3 0.25100 0.12560 0.42300 0.95000 0.05300