data_global _chemical_name_mineral 'Titanite' loop_ _publ_author_name 'Oberti R' 'Smith D C' 'Rossi G' 'Caucia F' _journal_name_full 'European Journal of Mineralogy' _journal_volume 3 _journal_year 1991 _journal_page_first 777 _journal_page_last 792 _publ_section_title ; The crystal-chemistry of high-aluminium titanites ; _database_code_amcsd 0006425 _chemical_compound_source 'Tyrol, Austria' _chemical_formula_sum 'Ca Ti.975 Al.003 Fe.014 Si.982 O5' _cell_length_a 7.057 _cell_length_b 8.707 _cell_length_c 6.555 _cell_angle_alpha 90 _cell_angle_beta 113.81 _cell_angle_gamma 90 _cell_volume 368.493 _exptl_crystal_density_diffrn 3.519 _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 _atom_site_occupancy _atom_site_U_iso_or_equiv Ca 0.24310 0.91790 0.75120 1.00000 0.01051 Tioct 0.51200 0.75350 0.24960 0.97500 0.00431 Aloct 0.51200 0.75350 0.24960 0.00300 0.00431 Feoct 0.51200 0.75350 0.24960 0.01400 0.00431 Si 0.74870 0.93260 0.74930 0.98200 0.00266 O1 0.74970 0.82140 0.24950 1.00000 0.00557 O2 0.90990 0.81650 0.93420 1.00000 0.00545 O3 0.38250 0.96140 0.14740 1.00000 0.00443 O4 0.91140 0.31640 0.43600 1.00000 0.00532 O5 0.38060 0.46040 0.64710 1.00000 0.00456