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: REDT4 Reported formula: (Na.46 Ca.01) (Al2.35 Li.32 Mn2+.28 Fe2+.04 Ti4+.01) Al6 (Si5.51 Al.25 B.24) O18 (BO3)3 [(OH)2.80 O.20] [O.86 (OH).10 F.04] Tourmaline ; _database_code_amcsd 0003739 _chemical_compound_source 'Eibenstein an der Thaya, Lower Austria' _chemical_formula_sum 'Na.46 Ca.01 Al8.601 Li.321 Mn.279 Fe.039 Ti.012 Si5.508 B3.24 O30.96 F.04 H2.899' _cell_length_a 15.8171 _cell_length_b 15.8171 _cell_length_c 7.0935 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1536.897 _exptl_crystal_density_diffrn 3.086 _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 0.02780 CaX 0.00000 0.00000 0.25000 0.01000 0.02780 AlY 0.12150 0.06075 -0.33640 0.78300 0.00870 LiY 0.12150 0.06075 -0.33640 0.10700 0.00870 Mn2Y 0.12150 0.06075 -0.33640 0.09300 0.00870 Fe2Y 0.12150 0.06075 -0.33640 0.01300 0.00870 Ti4Y 0.12150 0.06075 -0.33640 0.00400 0.00870 AlZ 0.29652 0.26001 -0.36460 1.00000 0.00795 SiT 0.19152 0.18960 0.03020 0.91800 0.00585 AlT 0.19152 0.18960 0.03020 0.04200 0.00585 BT 0.19152 0.18960 0.03020 0.04000 0.00585 B 0.10969 0.21937 0.48010 1.00000 0.00840 O1 0.00000 0.00000 -0.20490 0.86000 0.01480 O-H1 0.00000 0.00000 -0.20490 0.10000 0.01480 F1 0.00000 0.00000 -0.20490 0.04000 0.01480 O2 0.06064 0.12128 0.52020 1.00000 0.01340 O3 0.25794 0.12897 -0.46380 1.00000 0.01280 O4 0.09530 0.19060 0.10380 1.00000 0.01330 O5 0.18804 0.09402 0.12520 1.00000 0.01380 O6 0.19336 0.18311 -0.19760 1.00000 0.01010 O7 0.28715 0.28675 0.10380 1.00000 0.00930 O8 0.20954 0.27049 0.46460 1.00000 0.00980 H3 0.24600 0.12310 0.41500 0.93300 0.05400