data_global _chemical_name_mineral 'Diopside' loop_ _publ_author_name 'Tribaudino M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 8 _journal_year 1996 _journal_page_first 273 _journal_page_last 279 _publ_section_title ; High-temperature crystal chemistry of C2/c clinopyroxenes along the join CaMgSi2O6-CaAl2SiO6 Sample: Di50CaTs50 at 700 C Note: coordinates for O3 were altered by the author May, 2003 ; _database_code_amcsd 0006626 _chemical_formula_sum 'Ca Mg.5 Al Si1.5 O6' _cell_length_a 9.697 _cell_length_b 8.850 _cell_length_c 5.306 _cell_angle_alpha 90 _cell_angle_beta 106.39 _cell_angle_gamma 90 _cell_volume 436.849 _exptl_crystal_density_diffrn 3.305 _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 CaM2 0.00000 0.30400 0.25000 1.00000 0.02634 MgM1 0.00000 0.90790 0.25000 0.50000 0.01773 AlM1 0.00000 0.90790 0.25000 0.50000 0.01773 AlT 0.28720 0.09390 0.22180 0.25000 0.01469 SiT 0.28720 0.09390 0.22180 0.75000 0.01469 O1 0.11020 0.08450 0.13190 1.00000 0.02419 O2 0.36170 0.25520 0.31460 1.00000 0.02837 O3 0.35120 0.01450 -0.01040 1.00000 0.02254 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 CaM2 0.03210 0.02140 0.02190 0.00000 0.00100 0.00000 MgM1 0.01770 0.01850 0.01610 0.00000 0.00320 0.00000 AlM1 0.01770 0.01850 0.01610 0.00000 0.00320 0.00000 AlT 0.01150 0.01780 0.01420 -0.00040 0.00230 -0.00200 SiT 0.01150 0.01780 0.01420 -0.00040 0.00230 -0.00200 O1 0.01460 0.03010 0.02720 0.00150 0.00460 0.00150 O2 0.03410 0.02540 0.02690 -0.00710 0.01050 -0.00440 O3 0.01740 0.02580 0.02390 0.00210 0.00480 -0.00880