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: Di73* ; _database_code_amcsd 0007073 _chemical_formula_sum 'Ca.844 Na.128 Mg.922 Ti.188 Si1.888 B.024 O6' _cell_length_a 9.765 _cell_length_b 8.929 _cell_length_c 5.284 _cell_angle_alpha 90 _cell_angle_beta 106.19 _cell_angle_gamma 90 _cell_volume 442.450 _exptl_crystal_density_diffrn 3.265 _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 0.30145 0.25000 0.84400 0.01390 Na2 0.00000 0.30145 0.25000 0.12800 0.01390 Mg1 0.00000 0.90640 0.25000 0.92200 0.00950 Ti3+1 0.00000 0.90640 0.25000 0.05600 0.00950 Ti4+1 0.00000 0.90640 0.25000 0.04400 0.00950 Si 0.28714 0.09287 0.23022 0.94400 0.00870 Ti4+ 0.28714 0.09287 0.23022 0.04400 0.00870 B 0.28714 0.09287 0.23022 0.01200 0.00870 O1 0.11560 0.08670 0.14180 1.00000 0.01030 O2 0.36130 0.25110 0.31730 1.00000 0.01320 O3 0.35110 0.01660 0.99810 1.00000 0.01270