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: Dy-Al ; _database_code_amcsd 0001901 _chemical_formula_sum 'Ti Ca Si O5' _cell_length_a 7.057 _cell_length_b 8.710 _cell_length_c 6.555 _cell_angle_alpha 90 _cell_angle_beta 113.84 _cell_angle_gamma 90 _cell_volume 368.535 _exptl_crystal_density_diffrn 3.533 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ti 0.50870 0.75260 0.24960 0.00684 Ca 0.24510 0.91831 0.75040 0.01229 Si 0.74970 0.93280 0.75030 0.00266 O1 0.74870 0.82090 0.24820 0.00697 O2 0.91060 0.81720 0.93550 0.00646 O3 0.38300 0.95990 0.14610 0.00621 O4 0.91130 0.31550 0.43550 0.00722 O5 0.38190 0.46150 0.64860 0.00671