data_global _chemical_name_mineral 'Titanite' loop_ _publ_author_name 'Troitzsch U' 'Ellis D J' 'Thompson J' 'Fitz-Gerald J' _journal_name_full 'European Journal of Mineralogy' _journal_volume 11 _journal_year 1999 _journal_page_first 955 _journal_page_last 965 _publ_section_title ; Crystal structural changes in titanite along the join TiO-AlF Sample: AlF49 ; _database_code_amcsd 0006803 _chemical_formula_sum 'Ca (Al.489 Ti.511) Si O4.511 F.489' _cell_length_a 7.0229 _cell_length_b 8.6130 _cell_length_c 6.5023 _cell_angle_alpha 90 _cell_angle_beta 114.344 _cell_angle_gamma 90 _cell_volume 358.342 _exptl_crystal_density_diffrn 3.472 _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 0.16390 0.00000 1.00000 0.02077 Aloct 0.50000 0.00000 0.50000 0.48900 0.01925 Tioct 0.50000 0.00000 0.50000 0.51100 0.01925 Si 0.75000 0.18480 0.00000 1.00000 0.01507 O1 0.75000 0.06740 0.50000 0.51100 0.00633 F1 0.75000 0.06740 0.50000 0.48900 0.00633 O2 0.90520 0.06730 0.18850 1.00000 0.00633 O3 0.38380 0.20570 0.40170 1.00000 0.00633