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: hd3gb31 ; _database_code_amcsd 0009002 _chemical_formula_sum 'Ca (Zn.587 Fe.413) Si2 O6' _cell_length_a 9.8369 _cell_length_b 9.0043 _cell_length_c 5.2605 _cell_angle_alpha 90 _cell_angle_beta 105.435 _cell_angle_gamma 90 _cell_volume 449.140 _exptl_crystal_density_diffrn 3.752 _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 CaM2 0.00000 0.30010 0.25000 1.00000 ZnM1 0.00000 0.90608 0.25000 0.58678 FeM1 0.00000 0.90608 0.25000 0.41322 Si 0.28691 0.09250 0.23055 1.00000 O1 0.11724 0.08901 0.14690 1.00000 O2 0.36128 0.24775 0.32200 1.00000 O3 0.35015 0.01897 0.99320 1.00000 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 0.01122 0.00797 0.00753 0.00000 0.00041 0.00000 ZnM1 0.00730 0.00733 0.00576 0.00000 0.00151 0.00000 FeM1 0.00730 0.00733 0.00576 0.00000 0.00151 0.00000 Si 0.00538 0.00571 0.00495 0.00023 0.00159 0.00012 O1 0.00572 0.00965 0.00709 0.00013 0.00170 0.00054 O2 0.01158 0.00780 0.00866 -0.00230 0.00245 -0.00102 O3 0.00789 0.01024 0.00663 -0.00008 0.00306 -0.00253