data_global _chemical_name_mineral 'Kaersutite' loop_ _publ_author_name 'Tiepolo M' 'Zanetti A' 'Oberti R' _journal_name_full 'European Journal of Mineralogy' _journal_volume 11 _journal_year 1999 _journal_page_first 345 _journal_page_last 354 _publ_section_title ; Detection, crystal-chemical mechanisms and petrological implications of Ti partitioning in pargasite and kaersutite Sample: K1 ; _database_code_amcsd 0006773 _chemical_formula_sum 'O23.978 F.014 Cl.008 Si6.168 Al2.512 Mg4.13 Ti.43 Ca1.675 Na.889 K.199 H1.356' _cell_length_a 9.860 _cell_length_b 17.984 _cell_length_c 5.291 _cell_angle_alpha 90 _cell_angle_beta 105.24 _cell_angle_gamma 90 _cell_volume 905.218 _exptl_crystal_density_diffrn 3.092 _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 O1 0.10700 0.08680 0.21850 1.00000 0.01064 O2 0.11830 0.17220 0.72980 1.00000 0.01026 O3 0.10760 0.00000 0.71470 0.67800 0.01317 F3 0.10760 0.00000 0.71470 0.00700 0.01317 Cl3 0.10760 0.00000 0.71470 0.00400 0.01317 O-h3 0.10760 0.00000 0.71470 0.31100 0.01317 O4 0.36620 0.25040 0.78710 1.00000 0.01330 O5 0.34970 0.13990 0.11100 1.00000 0.01368 O6 0.34480 0.11600 0.61040 1.00000 0.01520 O7 0.34070 0.00000 0.27760 1.00000 0.01659 SiT1 0.28110 0.08540 0.30330 0.77100 0.00697 AlT1 0.28110 0.08540 0.30330 0.22900 0.00697 SiT2 0.29030 0.17290 0.81120 0.77100 0.00709 AlT2 0.29030 0.17290 0.81120 0.22900 0.00709 MgM1 0.00000 0.08640 0.50000 0.84000 0.01254 TiM1 0.00000 0.08640 0.50000 0.16000 0.01254 MgM2 0.00000 0.17680 0.00000 0.72000 0.00773 TiM2 0.00000 0.17680 0.00000 0.03500 0.00773 AlM2 0.00000 0.17680 0.00000 0.24500 0.00773 MgM3 0.00000 0.00000 0.00000 0.77000 0.00899 TiM3 0.00000 0.00000 0.00000 0.04000 0.00899 AlM3 0.00000 0.00000 0.00000 0.19000 0.00899 MgM4 0.00000 0.27910 0.50000 0.06000 0.00975 CaM4 0.00000 0.27910 0.50000 0.41880 0.00975 NaM4 0.00000 0.27910 0.50000 0.02120 0.00975 MgM4* 0.00000 0.25610 0.50000 0.06000 0.02001 CaM4* 0.00000 0.25610 0.50000 0.41880 0.02001 NaM4* 0.00000 0.25610 0.50000 0.02120 0.02001 NaA 0.00000 0.50000 0.00000 0.26800 0.02900 KA 0.00000 0.50000 0.00000 0.06630 0.02900 NaAm 0.04470 0.50000 0.09130 0.13400 0.02850 KAm 0.04470 0.50000 0.09130 0.03320 0.02850 NaA2 0.00000 0.46900 0.00000 0.13400 0.03255 KA2 0.00000 0.46900 0.00000 0.03320 0.03255 H 0.20360 0.00000 0.78530 0.67800 0.00494