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 #045 at P = 1.88 GPa, T = 301 K ; _database_code_amcsd 0002568 _chemical_formula_sum 'Ca Ti Si O5' _cell_length_a 7.0014 _cell_length_b 8.6869 _cell_length_c 6.5081 _cell_angle_alpha 90 _cell_angle_beta 113.533 _cell_angle_gamma 90 _cell_volume 362.905 _exptl_crystal_density_diffrn 3.588 _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 0.25600 0.91590 0.76200 Ti 0.52600 0.75700 0.23700 Si 0.72300 0.93700 0.75500 O1 0.77900 0.82200 0.27500 O2 0.91000 0.81700 0.90900 O3 0.37700 0.93100 0.13400 O4 0.91200 0.31500 0.44800 O5 0.37400 0.46900 0.65900