data_global _chemical_name_mineral 'Hedenbergite' loop_ _publ_author_name 'Heuer M' 'Huber A L' 'Bromiley G D' 'Fehr K T' 'Bente K' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 32 _journal_year 2005 _journal_page_first 552 _journal_page_last 563 _publ_section_title ; Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6) solid solution series by X-ray single crystal diffraction Sample: hd10hk1a ; _database_code_amcsd 0008998 _chemical_formula_sum 'Ca Fe Si2 O6' _cell_length_a 9.8672 _cell_length_b 9.0469 _cell_length_c 5.2584 _cell_angle_alpha 90 _cell_angle_beta 104.794 _cell_angle_gamma 90 _cell_volume 453.844 _exptl_crystal_density_diffrn 3.631 _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 CaM2 0.00000 0.30034 0.25000 FeM1 0.00000 0.90742 0.25000 Si 0.28782 0.09250 0.23271 O1 0.11941 0.09020 0.15227 O2 0.36288 0.24625 0.32396 O3 0.35027 0.01981 0.99298 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 0.01223 0.01026 0.00927 0.00000 0.00011 0.00000 FeM1 0.00847 0.00832 0.00774 0.00000 0.00122 0.00000 Si 0.00685 0.00779 0.00650 -0.00032 0.00137 -0.00033 O1 0.00705 0.01168 0.00877 0.00003 0.00115 0.00003 O2 0.01347 0.00860 0.01159 -0.00281 0.00259 -0.00104 O3 0.00967 0.01276 0.00794 -0.00055 0.00247 -0.00260