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 #006 at P = 1.23 GPa, T = 628 K ; _database_code_amcsd 0002529 _chemical_formula_sum 'Ca Ti Si O5' _cell_length_a 7.0411 _cell_length_b 8.7106 _cell_length_c 6.5441 _cell_angle_alpha 90 _cell_angle_beta 113.682 _cell_angle_gamma 90 _cell_volume 367.565 _exptl_crystal_density_diffrn 3.543 _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 0.26500 0.91500 0.73900 Ti 0.51200 0.74600 0.24400 Si 0.72800 0.93500 0.75600 O1 0.73600 0.81800 0.24900 O2 0.90200 0.81300 0.91800 O3 0.36700 0.94400 0.12400 O4 0.92000 0.31600 0.44200 O5 0.37300 0.46200 0.67200