data_global _chemical_name_mineral 'Olenite' loop_ _publ_author_name 'Marler B' 'Borowski M' 'Wodara U' 'Schreyer W' _journal_name_full 'European Journal of Mineralogy' _journal_volume 14 _journal_year 2002 _journal_page_first 763 _journal_page_last 771 _publ_section_title ; Synthetic tourmaline (olenite) with excess boron replacing silicon in the tetrahedral site: II. Structure analysis Sample: 1 ; _database_code_amcsd 0006942 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na.77 Al8.88 Si3.78 B5.22 (O31 H)' _cell_length_a 15.5996 _cell_length_b 15.5996 _cell_length_c 7.0224 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1479.937 _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 0.78100 0.77000 0.01646 AlY 0.05980 -0.05980 0.33700 0.96000 0.00633 AlZ 0.26200 0.29710 0.37300 1.00000 0.00633 SiT 0.18760 0.18850 0.98000 0.63000 0.00633 BT 0.18760 0.18850 0.98000 0.37000 0.00633 B 0.89050 -0.89050 0.54100 1.00000 0.00633 O-H1 0.00000 0.00000 0.21500 1.13000 0.01140 O2 0.94130 -0.94130 0.48500 1.00000 0.01140 O3 0.12690 -0.12690 0.47800 1.13000 0.01140 O4 0.90610 -0.90610 0.90700 1.00000 0.01140 O5 0.09350 -0.09350 0.88100 1.00000 0.01140 O6 0.18260 0.19260 0.20000 1.00000 0.01140 O7 0.28230 0.28360 0.91100 1.00000 0.01140 O8 0.26830 0.20900 0.54600 1.00000 0.01140