data_global _chemical_name_mineral 'Olenite' loop_ _publ_author_name 'Vereshchagin O S' 'Rozhdestvenskaya I V' 'Frank-Kamenetskaya O V' 'Zolotarev A A' 'Mashkovtsev R I' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 1610 _journal_page_last 1616 _publ_section_title ; Crystal chemistry of Cu-bearing tourmalines Note: Sample 1 ; _database_code_amcsd 0020256 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na.86 Al8.34 Cu1.26 Si5.4 B3 O31 H3' _cell_length_a 15.840 _cell_length_b 15.840 _cell_length_c 7.0910 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1540.808 _exptl_crystal_density_diffrn 3.259 _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 0.21860 0.86000 0.02320 AlY 0.12342 0.06171 0.63470 0.62000 0.00730 CuY 0.12342 0.06171 0.63470 0.38000 0.00730 AlZ 0.29747 0.26001 0.60550 0.98000 0.00530 CuZ 0.29747 0.26001 0.60550 0.02000 0.00530 SiT 0.19206 0.18989 0.00000 0.90000 0.00440 AlT 0.19206 0.18989 0.00000 0.10000 0.00440 B 0.10920 0.21840 0.45250 1.00000 0.00410 O1w 0.00000 0.00000 0.77200 1.00000 0.03200 O2 0.05990 0.11980 0.49220 1.00000 0.00690 O3v 0.26300 0.13150 0.50590 1.00000 0.01650 O4 0.09430 0.18860 0.07380 1.00000 0.01090 O5 0.18690 0.09350 0.09750 1.00000 0.01070 O6 0.19550 0.18360 0.77200 1.00000 0.00640 O7 0.28770 0.28670 0.07460 1.00000 0.00660 O8 0.20870 0.26870 0.43520 1.00000 0.00590 H 0.27600 0.13800 0.42800 1.00000 0.05200 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 0.02300 0.02300 0.02400 0.01150 0.00000 0.00000 AlY 0.00660 0.00600 0.00950 0.00330 -0.00240 -0.00120 CuY 0.00660 0.00600 0.00950 0.00330 -0.00240 -0.00120 AlZ 0.00560 0.00670 0.00370 0.00320 0.00010 0.00160 CuZ 0.00560 0.00670 0.00370 0.00320 0.00010 0.00160 SiT 0.00420 0.00440 0.00420 0.00200 0.00010 -0.00070 AlT 0.00420 0.00440 0.00420 0.00200 0.00010 -0.00070 B 0.00310 0.00700 0.00370 0.00330 -0.00060 -0.00120 O1w 0.04100 0.04100 0.01600 0.02000 0.00000 0.00000 O2 0.00910 0.00250 0.00680 0.00120 0.00010 0.00020 O3v 0.03700 0.01540 0.00420 0.01860 -0.00360 -0.00180 O4 0.00870 0.01500 0.01100 0.00750 -0.00020 -0.00030 O5 0.01500 0.00880 0.01000 0.00740 -0.00030 -0.00020 O6 0.00690 0.00680 0.00590 0.00360 -0.00050 -0.00140 O7 0.00620 0.00650 0.00600 0.00230 0.00120 -0.00130 O8 0.00450 0.00720 0.00530 0.00250 0.00050 0.00190