data_global _chemical_name_mineral 'Kaersutite' loop_ _publ_author_name 'Comopdi P' 'Boffa Ballaran T' 'Zanazzi P F' 'Capalbo C' 'Zanetti A' 'Nazzareni S' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 1042 _journal_page_last 1051 _publ_section_title ; The effect of oxo-component on the high-pressure behavior of amphiboles Sample: DL5 P = 0.0001 GPa ; _database_code_amcsd 0005067 _chemical_compound_source 'an alkaline basalt of Deadman Lake Volcanic Area, USA' _chemical_formula_sum 'Si8 Mg3.199 Fe2.041 Ca1.848 K.684 Na.11 O24 H2' _cell_length_a 9.866 _cell_length_b 18.054 _cell_length_c 5.318 _cell_angle_alpha 90 _cell_angle_beta 105.22 _cell_angle_gamma 90 _cell_volume 914.022 _exptl_crystal_density_diffrn 3.291 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-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 SiT1 0.28206 0.08561 0.30283 1.00000 0.00872 SiT2 0.29118 0.17275 0.81140 1.00000 0.00694 MgM1 0.00000 0.08477 0.50000 0.60400 0.01264 FeM1 0.00000 0.08477 0.50000 0.39600 0.01264 MgM2 0.00000 0.17755 0.00000 0.69200 0.00697 FeM2 0.00000 0.17755 0.00000 0.30800 0.00697 MgM3 0.00000 0.00000 0.00000 0.60700 0.00797 FeM3 0.00000 0.00000 0.00000 0.39300 0.00797 CaM4 0.00000 0.27899 0.50000 0.92400 0.01140 FeM4* 0.00000 0.25670 0.50000 0.12000 0.01500 KAM 0.53580 0.00000 0.07010 0.34200 0.06230 NaA2 0.00000 0.46690 0.00000 0.05500 0.01200 O1 0.10672 0.08809 0.21790 1.00000 0.01098 O2 0.11882 0.17250 0.73047 1.00000 0.01044 O3 0.10764 0.00000 0.71170 1.00000 0.01400 O4 0.36636 0.25070 0.78898 1.00000 0.01346 O5 0.35050 0.13952 0.10879 1.00000 0.01342 O6 0.34587 0.11772 0.60748 1.00000 0.01456 O7 0.34077 0.00000 0.28290 1.00000 0.01770 H 0.20700 0.00000 0.74300 1.00000 0.05000 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 SiT1 0.00855 0.00867 0.00848 -0.00092 0.00140 -0.00021 SiT2 0.00651 0.00774 0.00626 -0.00078 0.00111 0.00035 MgM1 0.00900 0.02280 0.00656 0.00000 0.00273 0.00000 FeM1 0.00900 0.02280 0.00656 0.00000 0.00273 0.00000 MgM2 0.00710 0.00706 0.00676 0.00000 0.00180 0.00000 FeM2 0.00710 0.00706 0.00676 0.00000 0.00180 0.00000 MgM3 0.00980 0.00650 0.00640 0.00000 0.00011 0.00000 FeM3 0.00980 0.00650 0.00640 0.00000 0.00011 0.00000 CaM4 0.01300 0.01080 0.01245 0.00000 0.00694 0.00000 KAM 0.08600 0.04480 0.08500 0.00000 0.07200 0.00000 O1 0.00900 0.01340 0.01010 -0.00150 0.00170 -0.00050 O2 0.00770 0.01230 0.01050 -0.00010 0.00090 0.00120 O3 0.01080 0.01780 0.01280 0.00000 0.00190 0.00000 O4 0.01600 0.01100 0.01320 -0.00240 0.00340 0.00120 O5 0.01020 0.01720 0.01170 0.00020 0.00070 0.00560 O6 0.01170 0.01710 0.01440 0.00090 0.00270 -0.00490 O7 0.01380 0.01490 0.02290 0.00000 0.00200 0.00000