data_global _chemical_name_mineral 'Tsilaisite' loop_ _publ_author_name 'Bosi F' 'Skogby H' 'Agrosi G' 'Scandale E' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 989 _journal_page_last 994 _publ_section_title ; Tsilaisite, NaMn3Al6(Si6O18)(BO3)3(OH)3OH, a new mineral species of the tourmaline supergroup from Grotta d'Oggi, San Pietro in Campo, island of Elba, Italy Note: this dataset represents the standard tourmaline model ; _database_code_amcsd 0018865 _chemical_compound_source 'Grotta d'Oggi, San Pietro in Campo, island of Elba, Italy' _chemical_formula_sum 'Na.67 Ca.02 K.01 Mn1.341 Al7.14 Li.54 Ti.039 Si5.94 B3.06 O30.59 F.41 H6.39' _cell_length_a 15.9461 _cell_length_b 15.9461 _cell_length_c 7.1380 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1571.868 _exptl_crystal_density_diffrn 3.144 _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 0.22860 0.67000 0.02690 CaX 0.00000 0.00000 0.22860 0.02000 0.02690 KX 0.00000 0.00000 0.22860 0.01000 0.02690 Mn2Y 0.12399 0.06199 0.62408 0.44700 0.01130 AlY 0.12399 0.06199 0.62408 0.38000 0.01130 LiY 0.12399 0.06199 0.62408 0.18000 0.01130 TiY 0.12399 0.06199 0.62408 0.01300 0.01130 AlZ 0.29803 0.26129 0.61115 1.00000 0.00602 SiT 0.19190 0.18997 0.00000 0.99000 0.00479 BT 0.19190 0.18997 0.00000 0.01000 0.00479 B 0.10993 0.21986 0.45430 1.00000 0.00670 O1 0.00000 0.00000 0.77940 0.20000 0.04430 O-H1 0.00000 0.00000 0.77940 0.39000 0.04430 F1 0.00000 0.00000 0.77940 0.41000 0.04430 O2 0.06139 0.12277 0.48180 1.00000 0.01970 O3 0.26843 0.13422 0.51000 1.00000 0.01150 H3 0.25900 0.12970 0.40100 1.00000 0.01700 O4 0.09351 0.18702 0.07010 1.00000 0.00850 O5 0.18698 0.09349 0.09170 1.00000 0.00840 O6 0.19732 0.18723 0.77527 1.00000 0.00785 O7 0.28539 0.28583 0.08002 1.00000 0.00625 O8 0.21011 0.27092 0.44140 1.00000 0.00796 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 0.02990 0.02990 0.02090 0.01490 0.00000 0.00000 CaX 0.02990 0.02990 0.02090 0.01490 0.00000 0.00000 KX 0.02990 0.02990 0.02090 0.01490 0.00000 0.00000 Mn2Y 0.01080 0.00802 0.01600 0.00540 -0.00255 -0.00127 AlY 0.01080 0.00802 0.01600 0.00540 -0.00255 -0.00127 LiY 0.01080 0.00802 0.01600 0.00540 -0.00255 -0.00127 TiY 0.01080 0.00802 0.01600 0.00540 -0.00255 -0.00127 AlZ 0.00627 0.00725 0.00470 0.00351 -0.00009 0.00054 SiT 0.00498 0.00475 0.00456 0.00238 -0.00002 -0.00035 BT 0.00498 0.00475 0.00456 0.00238 -0.00002 -0.00035 B 0.00720 0.00590 0.00650 0.00290 0.00020 0.00030 O1 0.06400 0.06400 0.00500 0.03200 0.00000 0.00000 O-H1 0.06400 0.06400 0.00500 0.03200 0.00000 0.00000 F1 0.06400 0.06400 0.00500 0.03200 0.00000 0.00000 O2 0.03050 0.00600 0.01440 0.00300 0.00030 0.00050 O3 0.02370 0.01040 0.00470 0.01190 -0.00060 -0.00030 O4 0.00690 0.01250 0.00790 0.00630 -0.00070 -0.00130 O5 0.01420 0.00660 0.00710 0.00710 0.00180 0.00090 O6 0.00880 0.00950 0.00430 0.00380 0.00070 -0.00040 O7 0.00610 0.00530 0.00520 0.00130 0.00050 -0.00060 O8 0.00640 0.01160 0.00730 0.00550 0.00050 0.00270