data_global _chemical_name_mineral 'Diopside-ferrian' 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: fts15/#2 ; _database_code_amcsd 0006722 _chemical_formula_sum 'Ca Mg.857 Fe.267 Si1.876 O6' _cell_length_a 9.7646 _cell_length_b 8.9200 _cell_length_c 5.2709 _cell_angle_alpha 90 _cell_angle_beta 105.889 _cell_angle_gamma 90 _cell_volume 441.556 _exptl_crystal_density_diffrn 3.377 _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 0.30230 0.25000 1.00000 0.00380 MgM1 0.00000 0.90740 0.25000 0.85700 0.00431 FeM1 0.00000 0.90740 0.25000 0.14300 0.00431 SiT 0.28600 0.09380 0.22750 0.93800 0.00646 FeT 0.28600 0.09380 0.22750 0.06200 0.00646 O1 0.11660 0.08820 0.14250 1.00000 0.00380 O2 0.36150 0.25050 0.32120 1.00000 0.01013 O3 0.35200 0.02050 0.99680 1.00000 0.00633