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: AlF37 ; _database_code_amcsd 0006802 _chemical_formula_sum 'Ca (Al.372 Ti.628) Si O4.628 F.372' _cell_length_a 7.0368 _cell_length_b 8.6360 _cell_length_c 6.5135 _cell_angle_alpha 90 _cell_angle_beta 114.232 _cell_angle_gamma 90 _cell_volume 360.948 _exptl_crystal_density_diffrn 3.485 _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 0.16510 0.00000 1.00000 0.01621 Aloct 0.50000 0.00000 0.50000 0.37200 0.02014 Tioct 0.50000 0.00000 0.50000 0.62800 0.02014 Si 0.75000 0.18370 0.00000 1.00000 0.01051 O1 0.75000 0.06980 0.50000 0.62800 0.00481 F1 0.75000 0.06980 0.50000 0.37200 0.00481 O2 0.90300 0.06540 0.18500 1.00000 0.00481 O3 0.37960 0.20830 0.39480 1.00000 0.00481