data_global _chemical_name_mineral 'Diopside' loop_ _publ_author_name 'Raudsepp M' 'Hawthorne F C' 'Turnock A C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 28 _journal_year 1990 _journal_page_first 93 _journal_page_last 109 _publ_section_title ; Evaluation of the Rietveld method for the characterization of fine-grained products of the mineral synthesis: the diopside-hedenbergite join Sample: D7 ; _database_code_amcsd 0005238 _chemical_formula_sum '(Mg.34 Fe.66) Ca Si2 O6' _cell_length_a 9.814 _cell_length_b 8.9959 _cell_length_c 5.2534 _cell_angle_alpha 90 _cell_angle_beta 105.331 _cell_angle_gamma 90 _cell_volume 447.296 _exptl_crystal_density_diffrn 3.525 _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 MgM1 0.00000 0.90560 0.25000 0.34000 0.00469 FeM1 0.00000 0.90560 0.25000 0.66000 0.00469 CaM2 0.00000 0.29720 0.25000 1.00000 0.00804 SiT 0.28790 0.09200 0.23100 1.00000 0.00442 O1 0.11920 0.09090 0.14580 1.00000 0.00646 O2 0.36070 0.24980 0.32100 1.00000 0.00823 O3 0.35250 0.01880 0.99160 1.00000 0.00709