data_global _chemical_name_mineral 'Titanite' loop_ _publ_author_name 'Taylor M' 'Brown G E' _journal_name_full 'American Mineralogist' _journal_volume 61 _journal_year 1976 _journal_page_first 435 _journal_page_last 447 _publ_section_title ; High-temperature structural study of the P2_1/a - A2/a phase transition in synthetic titanite, CaTiSiO5 T = 740 deg C ; _database_code_amcsd 0000524 _chemical_formula_sum 'Ca Ti Si O5' _cell_length_a 7.083 _cell_length_b 8.753 _cell_length_c 6.596 _cell_angle_alpha 90 _cell_angle_beta 113.55 _cell_angle_gamma 90 _cell_volume 374.876 _exptl_crystal_density_diffrn 3.473 _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,1/2-y,z' '1/2+x,-y,1/2+z' '1/2-x,y,1/2-z' '1/2-x,1/2+y,-z' '-x,1/2-y,1/2-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 Ca 0.25000 0.41910 0.25000 0.03724 Ti 0.50000 0.25000 0.75000 0.01862 Si 0.75000 0.43280 0.25000 0.01178 O1 0.75000 0.32100 0.75000 0.02153 O2 0.90930 0.31670 0.43410 0.02191 O3 0.38170 0.46010 0.64820 0.01988