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 Sample: K52 ; _database_code_amcsd 0006427 _chemical_compound_source 'Liset, Norway' _chemical_formula_sum 'Ca.984 Si Ti.661 Al.322 Fe.014 O5' _cell_length_a 7.045 _cell_length_b 8.647 _cell_length_c 6.522 _cell_angle_alpha 90 _cell_angle_beta 114.21 _cell_angle_gamma 90 _cell_volume 362.364 _exptl_crystal_density_diffrn 3.458 _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 _atom_site_occupancy _atom_site_U_iso_or_equiv Ca 0.25000 0.16650 0.00000 0.98400 0.01482 Si 0.75000 0.18380 0.00000 1.00000 0.00469 Tioct 0.50000 0.00000 0.50000 0.66100 0.01292 Aloct 0.50000 0.00000 0.50000 0.32200 0.01292 Feoct 0.50000 0.00000 0.50000 0.01400 0.01292 O1 0.75000 0.07090 0.50000 1.00000 0.00836 O2 0.90960 0.06660 0.18830 1.00000 0.00798 O3 0.38280 0.20910 0.39820 1.00000 0.00697