data_global _chemical_name_mineral 'Diopside' loop_ _publ_author_name 'Redhammer G J' _journal_name_full 'European Journal of Mineralogy' _journal_volume 10 _journal_year 1998 _journal_page_first 439 _journal_page_last 452 _publ_section_title ; Mossbauer spectroscopy and Rietveld refinement on synthetic ferri-Tschermak's molecule CaFe3+(Fe3+Si)O6 substituted diopside Sample: Di#S2 ; _database_code_amcsd 0006718 _chemical_formula_sum 'Ca Mg Si2 O6' _cell_length_a 9.7483 _cell_length_b 8.9246 _cell_length_c 5.2505 _cell_angle_alpha 90 _cell_angle_beta 105.882 _cell_angle_gamma 90 _cell_volume 439.355 _exptl_crystal_density_diffrn 3.274 _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_U_iso_or_equiv CaM2 0.00000 0.30140 0.25000 0.00811 MgM1 0.00000 0.90780 0.25000 0.00507 SiT 0.28600 0.09160 0.23020 0.00494 O1 0.11840 0.08710 0.14320 0.00633 O2 0.36230 0.24980 0.31750 0.01646 O3 0.34870 0.02010 0.99830 0.00684