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 #017 at P = 2.66 GPa, T = 303 K ; _database_code_amcsd 0002540 _chemical_formula_sum 'Ca Ti Si O5' _cell_length_a 6.9820 _cell_length_b 8.6748 _cell_length_c 6.4924 _cell_angle_alpha 90 _cell_angle_beta 113.498 _cell_angle_gamma 90 _cell_volume 360.619 _exptl_crystal_density_diffrn 3.611 _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 Ca 0.25300 0.91600 0.74400 Ti 0.49300 0.73200 0.24600 Si 0.71200 0.93500 0.75200 O1 0.72700 0.80200 0.24200 O2 0.90100 0.81600 0.92100 O3 0.41900 0.95000 0.14600 O4 0.95200 0.30800 0.43400 O5 0.37600 0.47700 0.67000