data_global _chemical_name_mineral 'Diopside' loop_ _publ_author_name 'Nazzareni S' 'Molin G' 'Skogby H' 'Dal Negro A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 16 _journal_year 2004 _journal_page_first 443 _journal_page_last 449 _publ_section_title ; Crystal chemistry of Ti3+-Ti4+-bearing synthetic diopsides Sample: Di72 ; _database_code_amcsd 0007071 _chemical_formula_sum 'Ca.784 Na.19 Mg.85 Ti.254 Si1.892 B.044 O6' _cell_length_a 9.748 _cell_length_b 8.926 _cell_length_c 5.281 _cell_angle_alpha 90 _cell_angle_beta 106.09 _cell_angle_gamma 90 _cell_volume 441.503 _exptl_crystal_density_diffrn 3.283 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 Ca2 0.00000 0.30230 0.25000 0.78400 0.01520 Na2 0.00000 0.30230 0.25000 0.19000 0.01520 Mg1 0.00000 0.90563 0.25000 0.85000 0.01000 Ti3+1 0.00000 0.90563 0.25000 0.10400 0.01000 Ti4+1 0.00000 0.90563 0.25000 0.08600 0.01000 Si 0.28740 0.09251 0.23090 0.94600 0.00920 Ti4+ 0.28740 0.09251 0.23090 0.03200 0.00920 B 0.28740 0.09251 0.23090 0.02200 0.00920 O1 0.11590 0.08540 0.14220 1.00000 0.01080 O2 0.36090 0.25090 0.31510 1.00000 0.01300 O3 0.35090 0.01570 0.99920 1.00000 0.01260