data_global _chemical_name_mineral 'Magnesiohornblende' loop_ _publ_author_name 'Oberti R' 'Ungaretti L' 'Cannillo E' 'Hawthorne F C' 'Memmi I' _journal_name_full 'European Journal of Mineralogy' _journal_volume 7 _journal_year 1995 _journal_page_first 1049 _journal_page_last 1063 _publ_section_title ; Temperature-dependent Al order-disorder in the tetrahedral double chain of C2/m amphiboles Sample: S(3) ; _database_code_amcsd 0006602 _chemical_formula_sum 'Na.28 K.13 Fe1.63 Mg3.14 Al1.33 Ti.15 Ca1.81 Mn.02 Si6.92 H1.953 O23.953 F.047' _cell_length_a 9.856 _cell_length_b 18.078 _cell_length_c 5.311 _cell_angle_alpha 90 _cell_angle_beta 104.85 _cell_angle_gamma 90 _cell_volume 914.691 _exptl_crystal_density_diffrn 3.181 _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 NaA 0.00000 0.50000 0.00000 0.05600 0.02039 KA 0.00000 0.50000 0.00000 0.02600 0.02039 NaAm 0.04360 0.50000 0.09240 0.05600 0.01684 KAm 0.04360 0.50000 0.09240 0.02600 0.01684 NaA2 0.00000 0.47000 0.00000 0.05600 0.03166 KA2 0.00000 0.47000 0.00000 0.02600 0.03166 FeM1 0.00000 0.08880 0.50000 0.30000 0.00684 MgM1 0.00000 0.08880 0.50000 0.70000 0.00684 AlM2 0.00000 0.17770 0.00000 0.11000 0.00595 TiM2 0.00000 0.17770 0.00000 0.07500 0.00595 FeM2 0.00000 0.17770 0.00000 0.26000 0.00595 MgM2 0.00000 0.17770 0.00000 0.55500 0.00595 AlM3 0.00000 0.00000 0.00000 0.03000 0.00621 FeM3 0.00000 0.00000 0.00000 0.34000 0.00621 MgM3 0.00000 0.00000 0.00000 0.63000 0.00621 CaM4 0.00000 0.27890 0.50000 0.45250 0.01115 MnM4 0.00000 0.27890 0.50000 0.00500 0.01115 FeM4 0.00000 0.27890 0.50000 0.04250 0.01115 CaM4* 0.00000 0.25330 0.50000 0.45250 0.00874 MnM4* 0.00000 0.25330 0.50000 0.00500 0.00874 FeM4* 0.00000 0.25330 0.50000 0.04250 0.00874 SiT1 0.28040 0.08500 0.29870 0.78000 0.00557 AlT1 0.28040 0.08500 0.29870 0.22000 0.00557 SiT2 0.29010 0.17180 0.80820 0.95000 0.00646 AlT2 0.29010 0.17180 0.80820 0.05000 0.00646 H 0.19500 0.00000 0.75870 0.97650 0.00633 O1 0.10900 0.08840 0.21500 1.00000 0.00874 O2 0.11940 0.17340 0.72960 1.00000 0.00899 O3 0.11050 0.00000 0.71380 0.97650 0.00988 F3 0.11050 0.00000 0.71380 0.02350 0.00988 O4 0.36760 0.24890 0.79080 1.00000 0.01153 O5 0.34790 0.13690 0.10430 1.00000 0.01216 O6 0.34290 0.11830 0.59580 1.00000 0.01178 O7 0.33560 0.00000 0.28630 1.00000 0.01305