data_global _chemical_name_mineral 'Titanite' loop_ _publ_author_name 'Hughes J M' 'Bloodaxe E S' 'Hanchar J M' 'Foord E E' _journal_name_full 'American Mineralogist' _journal_volume 82 _journal_year 1997 _journal_page_first 512 _journal_page_last 516 _publ_section_title ; Incorporation of rare earth elements in titanite: Stabilization of the A2/a dimorph by creation of antiphase boundaries Sample: natural ; _database_code_amcsd 0001898 _chemical_formula_sum 'Ti Ca Si O5' _cell_length_a 7.0425 _cell_length_b 8.7155 _cell_length_c 6.5376 _cell_angle_alpha 90 _cell_angle_beta 113.629 _cell_angle_gamma 90 _cell_volume 367.628 _exptl_crystal_density_diffrn 3.542 _symmetry_space_group_name_H-M 'A 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,-y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ti 0.50000 0.00000 0.50000 0.00950 Ca 0.25000 0.16684 0.00000 0.01950 Si 0.75000 0.18280 0.00000 0.00849 O1 0.75000 0.07440 0.50000 0.01115 O2 0.91270 0.06670 0.18340 0.01393 O3 0.37980 0.21050 0.39490 0.01305