data_global _chemical_name_mineral 'Adachiite' loop_ _publ_author_name 'Nishio-Hamane D' 'Minakawa T' 'Yamaura J' 'Oyama T' 'Ohnishi M' 'Shimobayashi N' _journal_name_full 'Journal of Mineralogical and Petrological Sciences' _journal_volume 109 _journal_year 2014 _journal_page_first 74 _journal_page_last 78 _publ_section_title ; Adachiite, a Si-poor member of the tourmaline supergroup from the Kiura mine, Oita Prefecture, Japan ; _database_code_amcsd 0020449 _chemical_compound_source 'Kiura mine, Saiki City, Oita Prefecture, Japan' _chemical_formula_sum 'Ca.62 Na.28 Fe1.72 Al7.47 Mg.6 Ti.06 Si5.15 B3 O31 H4' _cell_length_a 15.9290 _cell_length_b 15.9290 _cell_length_c 7.1830 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1578.387 _exptl_crystal_density_diffrn 3.230 _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 Ca1 0.00000 0.00000 0.20810 0.62000 0.01740 Na1 0.00000 0.00000 0.20810 0.28000 0.01740 Fe1 0.12224 0.06112 0.63623 0.52667 0.00832 Al1 0.12224 0.06112 0.63623 0.27000 0.00832 Mg1 0.12224 0.06112 0.63623 0.18333 0.00832 Ti1 0.12224 0.06112 0.63623 0.02000 0.00832 Al2 0.29794 0.26128 0.60922 0.96833 0.00601 Fe2 0.29794 0.26128 0.60922 0.02333 0.00601 Mg2 0.29794 0.26128 0.60922 0.00834 0.00601 Si3 0.19255 0.19060 0.00000 0.85833 0.00587 Al3 0.19255 0.19060 0.00000 0.14167 0.00587 B 0.10990 0.21980 0.44910 1.00000 0.00700 O1 0.00000 0.00000 0.78320 1.00000 0.02500 H1 0.00000 0.00000 0.91500 1.00000 0.02500 O2 0.06050 0.12100 0.47760 1.00000 0.01450 O3 0.26730 0.13366 0.50760 1.00000 0.01110 H3 0.27200 0.13600 0.37700 1.00000 0.01100 O4 0.09253 0.18510 0.07140 1.00000 0.01420 O5 0.18410 0.09203 0.09460 1.00000 0.01400 O6 0.19684 0.18670 0.77360 1.00000 0.00870 O7 0.28708 0.28653 0.07860 1.00000 0.00830 O8 0.20900 0.26973 0.43810 1.00000 0.00890 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 Ca1 0.01430 0.01430 0.02350 0.00720 0.00000 0.00000 Na1 0.01430 0.01430 0.02350 0.00720 0.00000 0.00000 Fe1 0.00800 0.00567 0.01210 0.00398 -0.00360 -0.00178 Al1 0.00800 0.00567 0.01210 0.00398 -0.00360 -0.00178 Mg1 0.00800 0.00567 0.01210 0.00398 -0.00360 -0.00178 Ti1 0.00800 0.00567 0.01210 0.00398 -0.00360 -0.00178 Al2 0.00590 0.00620 0.00580 0.00300 -0.00010 0.00020 Fe2 0.00590 0.00620 0.00580 0.00300 -0.00010 0.00020 Mg2 0.00590 0.00620 0.00580 0.00300 -0.00010 0.00020 Si3 0.00570 0.00530 0.00650 0.00262 -0.00010 -0.00040 Al3 0.00570 0.00530 0.00650 0.00262 -0.00010 -0.00040 B 0.00720 0.00760 0.00630 0.00380 0.00020 0.00050 O1 0.03070 0.03070 0.01400 0.01540 0.00000 0.00000 O2 0.01760 0.00440 0.01710 0.00220 0.00070 0.00140 O3 0.01890 0.01060 0.00650 0.00940 0.00110 0.00050 O4 0.01180 0.02090 0.01280 0.01040 -0.00150 -0.00310 O5 0.02060 0.01220 0.01190 0.01030 0.00010 0.00000 O6 0.00850 0.00890 0.00670 0.00280 0.00100 0.00090 O7 0.00830 0.00670 0.00790 0.00220 0.00070 -0.00010 O8 0.00630 0.01010 0.01050 0.00420 0.00000 0.00330