data_global _chemical_name_mineral 'Bobtraillite' loop_ _publ_author_name 'McDonald A M' 'Chao G Y' _journal_name_full 'The Canadian Mineralogist' _journal_volume 43 _journal_year 2005 _journal_page_first 747 _journal_page_last 758 _publ_section_title ; Bobtraillite, (Na,Ca)13Sr11(Zr,Y,Nb)14Si42B6O132(OH)12*12H2O, a new mineral species from Mont Saint-Hilaire, Quebec: description, structure determination and relationship to benitoite and wadeite ; _database_code_amcsd 0006016 _chemical_compound_source 'Poudrette quarry, Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Na6.462 Sr5.496 Zr7 Si21 B3 O78 H18' _cell_length_a 19.720 _cell_length_b 19.720 _cell_length_c 9.9788 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3360.646 _exptl_crystal_density_diffrn 3.120 _symmetry_space_group_name_H-M 'P -3 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,1/2+z' 'y,-x+y,-z' '-x,-x+y,1/2-z' '-x+y,-x,z' '-x+y,y,1/2+z' '-x,-y,-z' 'y,x,1/2-z' '-y,x-y,z' 'x,x-y,1/2+z' 'x-y,x,-z' 'x-y,-y,1/2-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 Nal 0.78230 0.89130 0.99970 0.83700 0.02800 Na2 0.67190 0.67180 0.49470 0.24000 0.04800 Sr 0.43604 0.56401 0.50000 0.91600 0.01400 Zr1 0.56592 0.78293 0.50000 1.00000 0.00880 Zr2 0.00000 0.00000 0.50000 1.00000 0.00660 Si1 0.87020 0.00000 0.75000 1.00000 0.01180 Si2 0.69223 0.91164 0.75010 1.00000 0.01230 Si3 0.56438 0.65133 0.75000 1.00000 0.01060 Si4 0.42971 0.74333 0.75000 1.00000 0.00950 B 0.47980 0.47980 0.75000 1.00000 0.01500 O1 0.47760 0.78460 0.61640 1.00000 0.01560 O2 0.47790 0.69320 0.38240 1.00000 0.01500 O3 0.65170 0.86830 0.61640 1.00000 0.02600 O4 0.78090 0.92370 0.74970 1.00000 0.02160 O5 0.99990 0.08850 0.38600 1.00000 0.02600 O6 0.55850 0.86740 0.38700 1.00000 0.01580 O7 0.55840 0.69110 0.61410 1.00000 0.01430 O8 0.65160 0.78360 0.38430 1.00000 0.02600 O9 0.48930 0.56180 0.74980 1.00000 0.01460 O10 0.40050 0.64920 0.74980 1.00000 0.01190 O11 0.64230 0.64230 0.75000 1.00000 0.01300 O12 0.70280 0.00000 0.75000 1.00000 0.02000 O-H13 0.44180 0.44180 0.62160 1.00000 0.02500 Wat14 0.77620 0.99980 0.09070 1.00000 0.05800 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 Nal 0.02400 0.02700 0.03100 0.01200 0.00200 0.01300 Na2 0.03700 0.03400 0.05000 0.00100 0.02100 0.02500 Sr 0.01260 0.01240 0.01520 0.00490 -0.00120 -0.00100 Zr1 0.01000 0.00960 0.00680 0.00500 0.00010 0.00010 Zr2 0.00760 0.00760 0.00450 0.00380 0.00000 0.00000 Si1 0.01080 0.01300 0.01200 0.00670 0.00010 0.00020 Si2 0.00940 0.01280 0.01260 0.00400 0.00020 0.00050 Si3 0.01170 0.01160 0.01130 0.00790 -0.00080 -0.00050 Si4 0.00890 0.01040 0.01040 0.00580 0.00030 0.00020 B 0.01800 0.01800 0.01000 0.00900 -0.00100 0.00100 O1 0.01800 0.01600 0.01400 0.00900 0.00600 0.00300 O2 0.01500 0.01600 0.01300 0.00700 -0.00600 -0.00600 O3 0.03200 0.03000 0.01500 0.01600 -0.00900 -0.00800 O4 0.01100 0.00900 0.04100 0.00200 0.00100 0.00300 O5 0.02600 0.02500 0.02700 0.01200 0.00100 0.00800 O6 0.01700 0.02100 0.01100 0.01100 -0.00100 0.00400 O7 0.01500 0.01500 0.01100 0.00600 0.00100 0.00300 O8 0.03600 0.02800 0.01500 0.01600 0.01000 0.00100 O9 0.01000 0.01000 0.02000 0.00300 -0.00100 -0.00100 O10 0.00300 0.00300 0.02700 -0.00100 -0.00100 0.00100 O11 0.01300 0.01300 0.01700 0.00900 0.00100 -0.00100 O12 0.00900 0.01000 0.04100 0.00500 -0.00200 -0.04000 O-H13 0.02600 0.02700 0.02400 0.01500 -0.00600 -0.00700 Wat14 0.05800 0.04900 0.06100 0.02300 0.01500 0.00000