data_global _chemical_name_mineral 'Titanite' loop_ _publ_author_name 'Kunz M' 'Arlt T' 'Stolz J' _journal_name_full 'American Mineralogist' _journal_volume 85 _journal_year 2000 _journal_page_first 1465 _journal_page_last 1473 _publ_section_title ; In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure and high temperature Sample #026 at P = 4.67 GPa, T = 658 K ; _database_code_amcsd 0002549 _chemical_formula_sum 'Ca Ti Si O5' _cell_length_a 6.9496 _cell_length_b 8.6605 _cell_length_c 6.4654 _cell_angle_alpha 90 _cell_angle_beta 113.342 _cell_angle_gamma 90 _cell_volume 357.285 _exptl_crystal_density_diffrn 3.645 _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 Ca 0.25000 0.16500 0.00000 Ti 0.50000 0.00000 0.50000 Si 0.75000 0.19400 0.00000 O1 0.75000 0.05700 0.50000 O3 0.92300 0.07100 0.17600 O5 0.39400 0.21900 0.38300